Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=80978
bylaska@archive.emsl.pnl.gov:chemdb2/48/8/nwchemarrows-2025-4-21-19-27-189260.out-100581-2025-4-26-10:38:46
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-189260/nwchemarrows-2025-4-21-19-27-189260.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189260
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189260
######################### START NWCHEM INPUT DECK - NWJOB 189260 ########################
#
# NWChemJobId: 67ff4d817c6e3653abb215ff
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Apr 15 23:25:51 2025
# - adding tag osmiles:CC(Cl)(C)C:osmiles to input deck.
#
# - pubchem_synonyms = ['2-Chloro-2-methylpropane', '507-20-0', 'tert-Butyl chloride', 'Propane, 2-chloro-2-methyl-', 'T-BUTYL CHLORIDE', 'Trimethylchloromethane', 'tert-Butylchloride', 'Chlorotrimethylmethane', '2-Chloroisobutane', 't-Butylchloride', '2
#
# - queue_number = 189260
# - mformula = C4Cl1H9
# - name = CC(C)(C)Cl
# - smiles = CC(Cl)(C)C
# - csmiles = CC(Cl)(C)C
# - InChI = InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3
# - InChIKey = NBRKLOOSMBRFMH-UHFFFAOYSA-N
# - pubchem_cid = 10486
# - pubchem_smiles = CC(C)(C)Cl
# - pubchem_iupac = 2-chloro-2-methylpropane
# - pubchem_synonym0 = 2-Chloro-2-methylpropane
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# Cl H
# H
#
#
#
# \ | |
# \ | | H
# \ | |
# \ | | __
# | / | _/
# \ | | __/
# \ | | _/
# \ | | _/
# \______________________________________\/
# __/| | \
# __/ | | \
# __/ | | \
# __/ | | |
# | | \
# H | | \
# | | \
# | | \
# | |
# |
# | H
# |
# H _______________ H
# _/ \
# _/ \
# _/ \
# _/ |
# __/ \
# \
# H \
# \
#
#
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:CC(Cl)(C)C:osmiles
echo
start dft-b3lyp-189260
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -1.646159 -0.219390 0.178900
C -0.124550 -0.272928 0.222685
Cl 0.498429 1.092421 -0.890949
C 0.415329 0.013831 1.617853
C 0.415238 -1.582031 -0.338602
H -2.016201 0.739783 0.536686
H -2.052980 -1.005169 0.819855
H -2.015945 -0.377291 -0.832657
H 0.061008 0.974789 1.986533
H 1.503829 0.020997 1.624314
H 0.072896 -0.764652 2.303770
H 0.060742 -1.750121 -1.353988
H 0.072788 -2.410317 0.286244
H 1.503734 -1.587037 -0.346939
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 b3lyp
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 2.096000 1.750000 2.096000 2.096000 1.172000 1.172000 1.172000 1.172000 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-b3lyp-189260.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
25
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-189260.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
26
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 189260 ########################
================================================================================
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-pg0-2
program = /opt/nwchem/bin/nwchem
date = Sat Apr 26 16:13:09 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-189260/nwchemarrows-2025-4-21-19-27-189260.nw
prefix = dft-b3lyp-189260.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-189260/dft-b3lyp-189260.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847644 doubles = 738.9 Mbytes
stack = 96847645 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036800 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-189260
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-189260
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 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 -1.64660524 -0.22037062 0.17964598
2 C 6.0000 -0.12499624 -0.27390862 0.22343098
3 Cl 17.0000 0.49798276 1.09144038 -0.89020302
4 C 6.0000 0.41488276 0.01285038 1.61859898
5 C 6.0000 0.41479176 -1.58301162 -0.33785602
6 H 1.0000 -2.01664724 0.73880238 0.53743198
7 H 1.0000 -2.05342624 -1.00614962 0.82060098
8 H 1.0000 -2.01639124 -0.37827162 -0.83191102
9 H 1.0000 0.06056176 0.97380838 1.98727898
10 H 1.0000 1.50338276 0.02001638 1.62505998
11 H 1.0000 0.07244976 -0.76563262 2.30451598
12 H 1.0000 0.06029576 -1.75110162 -1.35324202
13 H 1.0000 0.07234176 -2.41129762 0.28698998
14 H 1.0000 1.50328776 -1.58801762 -0.34619302
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 239.7543506890
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 1.52318
2 Stretch 1 6 1.08856
3 Stretch 1 7 1.09260
4 Stretch 1 8 1.08854
5 Stretch 2 3 1.86881
6 Stretch 2 4 1.52322
7 Stretch 2 5 1.52321
8 Stretch 4 9 1.08854
9 Stretch 4 10 1.08854
10 Stretch 4 11 1.09260
11 Stretch 5 12 1.08855
12 Stretch 5 13 1.09259
13 Stretch 5 14 1.08854
14 Bend 1 2 3 106.87007
15 Bend 1 2 4 111.94891
16 Bend 1 2 5 111.93940
17 Bend 2 1 6 111.16842
18 Bend 2 1 7 109.25763
19 Bend 2 1 8 111.15988
20 Bend 2 4 9 111.16451
21 Bend 2 4 10 111.16746
22 Bend 2 4 11 109.25604
23 Bend 2 5 12 111.16348
24 Bend 2 5 13 109.25204
25 Bend 2 5 14 111.16998
26 Bend 3 2 4 106.86490
27 Bend 3 2 5 106.86902
28 Bend 4 2 5 111.94440
29 Bend 6 1 7 108.31945
30 Bend 6 1 8 108.52817
31 Bend 7 1 8 108.32063
32 Bend 9 4 10 108.52195
33 Bend 9 4 11 108.32193
34 Bend 10 4 11 108.32234
35 Bend 12 5 13 108.31994
36 Bend 12 5 14 108.52951
37 Bend 13 5 14 108.31914
38 Torsion 1 2 4 9 -56.18071
39 Torsion 1 2 4 10 -177.19215
40 Torsion 1 2 4 11 63.31240
41 Torsion 1 2 5 12 56.16850
42 Torsion 1 2 5 13 -63.31894
43 Torsion 1 2 5 14 177.19058
44 Torsion 3 2 1 6 -60.50455
45 Torsion 3 2 1 7 -179.99804
46 Torsion 3 2 1 8 60.51230
47 Torsion 3 2 4 9 60.50588
48 Torsion 3 2 4 10 -60.50556
49 Torsion 3 2 4 11 179.99899
50 Torsion 3 2 5 12 -60.51542
51 Torsion 3 2 5 13 179.99714
52 Torsion 3 2 5 14 60.50666
53 Torsion 4 2 1 6 56.17892
54 Torsion 4 2 1 7 -63.31457
55 Torsion 4 2 1 8 177.19577
56 Torsion 4 2 5 12 -177.19582
57 Torsion 4 2 5 13 63.31674
58 Torsion 4 2 5 14 -56.17374
59 Torsion 5 2 1 6 -177.18784
60 Torsion 5 2 1 7 63.31867
61 Torsion 5 2 1 8 -56.17099
62 Torsion 5 2 4 9 177.18876
63 Torsion 5 2 4 10 56.17732
64 Torsion 5 2 4 11 -63.31813
XYZ format geometry
-------------------
14
geometry
C -1.64660524 -0.22037062 0.17964598
C -0.12499624 -0.27390862 0.22343098
Cl 0.49798276 1.09144038 -0.89020302
C 0.41488276 0.01285038 1.61859898
C 0.41479176 -1.58301162 -0.33785602
H -2.01664724 0.73880238 0.53743198
H -2.05342624 -1.00614962 0.82060098
H -2.01639124 -0.37827162 -0.83191102
H 0.06056176 0.97380838 1.98727898
H 1.50338276 0.02001638 1.62505998
H 0.07244976 -0.76563262 2.30451598
H 0.06029576 -1.75110162 -1.35324202
H 0.07234176 -2.41129762 0.28698998
H 1.50328776 -1.58801762 -0.34619302
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.87839 | 1.52318
3 Cl | 2 C | 3.53154 | 1.86881
4 C | 2 C | 2.87847 | 1.52322
5 C | 2 C | 2.87845 | 1.52321
6 H | 1 C | 2.05707 | 1.08856
7 H | 1 C | 2.06472 | 1.09260
8 H | 1 C | 2.05704 | 1.08854
9 H | 4 C | 2.05703 | 1.08854
10 H | 4 C | 2.05705 | 1.08854
11 H | 4 C | 2.06472 | 1.09260
12 H | 5 C | 2.05705 | 1.08855
13 H | 5 C | 2.06470 | 1.09259
14 H | 5 C | 2.05704 | 1.08854
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 H | 111.17
2 C | 1 C | 7 H | 109.26
2 C | 1 C | 8 H | 111.16
6 H | 1 C | 7 H | 108.32
6 H | 1 C | 8 H | 108.53
7 H | 1 C | 8 H | 108.32
1 C | 2 C | 3 Cl | 106.87
1 C | 2 C | 4 C | 111.95
1 C | 2 C | 5 C | 111.94
3 Cl | 2 C | 4 C | 106.86
3 Cl | 2 C | 5 C | 106.87
4 C | 2 C | 5 C | 111.94
2 C | 4 C | 9 H | 111.16
2 C | 4 C | 10 H | 111.17
2 C | 4 C | 11 H | 109.26
9 H | 4 C | 10 H | 108.52
9 H | 4 C | 11 H | 108.32
10 H | 4 C | 11 H | 108.32
2 C | 5 C | 12 H | 111.16
2 C | 5 C | 13 H | 109.25
2 C | 5 C | 14 H | 111.17
12 H | 5 C | 13 H | 108.32
12 H | 5 C | 14 H | 108.53
13 H | 5 C | 14 H | 108.32
------------------------------------------------------------------------------
number of included internuclear angles: 24
==============================================================================
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=b3lyp formula=C4Cl1H9 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
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64
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 -1.64660524 -0.22037062 0.17964598
2 C 6.0000 -0.12499624 -0.27390862 0.22343098
3 Cl 17.0000 0.49798276 1.09144038 -0.89020302
4 C 6.0000 0.41488276 0.01285038 1.61859898
5 C 6.0000 0.41479176 -1.58301162 -0.33785602
6 H 1.0000 -2.01664724 0.73880238 0.53743198
7 H 1.0000 -2.05342624 -1.00614962 0.82060098
8 H 1.0000 -2.01639124 -0.37827162 -0.83191102
9 H 1.0000 0.06056176 0.97380838 1.98727898
10 H 1.0000 1.50338276 0.02001638 1.62505998
11 H 1.0000 0.07244976 -0.76563262 2.30451598
12 H 1.0000 0.06029576 -1.75110162 -1.35324202
13 H 1.0000 0.07234176 -2.41129762 0.28698998
14 H 1.0000 1.50328776 -1.58801762 -0.34619302
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 239.7543506890
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 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 : 14
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 243
number of shells: 113
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 15.0 434
Grid pruning is: on
Number of quadrature shells: 689
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: -614.65288273
Non-variational initial energy
------------------------------
Total energy = -617.787642
1-e energy = -1317.261930
2-e energy = 459.719937
HOMO = -0.387314
LUMO = 0.021984
Time after variat. SCF: 4.6
Time prior to 1st pass: 4.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.85 96846004
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.0710866622 -8.58D+02 5.30D-03 1.46D+00 5.3
d= 0,ls=0.0,diis 2 -618.0902052252 -1.91D-02 4.62D-03 5.00D-01 5.8
d= 0,ls=0.0,diis 3 -618.1071463880 -1.69D-02 2.31D-03 3.22D-01 6.3
d= 0,ls=0.0,diis 4 -618.1470628271 -3.99D-02 4.16D-04 3.53D-03 6.7
d= 0,ls=0.0,diis 5 -618.1474654303 -4.03D-04 1.06D-04 3.57D-04 7.1
Resetting Diis
d= 0,ls=0.0,diis 6 -618.1475069932 -4.16D-05 3.00D-05 7.17D-06 7.5
d= 0,ls=0.0,diis 7 -618.1475078419 -8.49D-07 1.05D-05 7.45D-07 8.0
d= 0,ls=0.0,diis 8 -618.1475078163 2.56D-08 4.38D-06 9.89D-07 8.4
Total DFT energy = -618.147507816254
One electron energy = -1322.590028095301
Coulomb energy = 518.046014113643
Exchange-Corr. energy = -53.357844523569
Nuclear repulsion energy = 239.754350688972
Numeric. integr. density = 49.999980742115
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015265D+02
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653933 3 Cl s 59 0.411634 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.025214D+01
MO Center= -1.2D-01, -2.7D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565387 2 C s 31 0.453114 2 C s
39 0.109578 2 C s 43 -0.076944 2 C s
56 -0.027741 2 C dyy 58 -0.027365 2 C dzz
53 -0.026851 2 C dxx
Vector 3 Occ=2.000000D+00 E=-1.017637D+01
MO Center= -1.3D+00, -3.2D-01, 2.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.510073 1 C s 2 0.408787 1 C s
96 -0.174277 4 C s 125 -0.169942 5 C s
97 -0.139670 4 C s 126 -0.136195 5 C s
10 0.057062 1 C s 6 0.029029 1 C s
Vector 4 Occ=2.000000D+00 E=-1.017637D+01
MO Center= 4.1D-01, -7.8D-01, 6.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.399985 4 C s 125 -0.399282 5 C s
97 0.320559 4 C s 126 -0.319995 5 C s
105 0.045975 4 C s 134 -0.045976 5 C s
Vector 5 Occ=2.000000D+00 E=-1.017636D+01
MO Center= 3.3D-02, -6.9D-01, 5.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.362108 5 C s 96 0.359259 4 C s
126 0.290208 5 C s 97 0.287925 4 C s
1 0.243393 1 C s 2 0.195067 1 C s
39 0.034472 2 C s 134 0.032236 5 C s
105 0.031906 4 C s
Vector 6 Occ=2.000000D+00 E=-9.441103D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612212 3 Cl s 61 0.500736 3 Cl s
60 -0.327278 3 Cl s 59 -0.121773 3 Cl s
Vector 7 Occ=2.000000D+00 E=-7.204991D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.901202 3 Cl py 67 -0.735041 3 Cl pz
65 0.411214 3 Cl px 69 0.243701 3 Cl py
70 -0.198768 3 Cl pz 68 0.111199 3 Cl px
72 0.038649 3 Cl py 73 -0.031523 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.196010D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.840650 3 Cl py 67 0.744661 3 Cl pz
65 -0.511266 3 Cl px 69 0.227246 3 Cl py
70 0.201298 3 Cl pz 68 -0.138206 3 Cl px
72 0.035535 3 Cl py 73 0.031478 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.196010D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.044987 3 Cl px 67 0.653777 3 Cl pz
68 0.282483 3 Cl px 70 0.176730 3 Cl pz
66 0.056413 3 Cl py 71 0.044173 3 Cl px
73 0.027636 3 Cl pz
Vector 10 Occ=2.000000D+00 E=-8.673465D-01
MO Center= 3.5D-02, 7.8D-02, -6.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.396485 3 Cl s 35 0.331346 2 C s
62 -0.224016 3 Cl s 43 -0.165610 2 C s
64 0.152345 3 Cl s 6 0.144661 1 C s
101 0.144639 4 C s 130 0.144649 5 C s
61 -0.124652 3 Cl s 80 0.124036 3 Cl s
Vector 11 Occ=2.000000D+00 E=-7.670369D-01
MO Center= 1.5D-01, 3.2D-01, -2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.562111 3 Cl s 62 -0.313987 3 Cl s
64 0.235500 3 Cl s 43 0.185788 2 C s
61 -0.174131 3 Cl s 6 -0.153888 1 C s
101 -0.153827 4 C s 130 -0.153899 5 C s
35 -0.126602 2 C s 39 -0.102920 2 C s
Vector 12 Occ=2.000000D+00 E=-7.078941D-01
MO Center= -2.3D-01, -1.7D-01, 9.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.363269 4 C s 6 -0.256193 1 C s
97 -0.130993 4 C s 105 0.121945 4 C s
130 -0.107018 5 C s 2 0.092381 1 C s
96 -0.087497 4 C s 10 -0.085993 1 C s
195 0.083951 10 H s 38 0.081388 2 C pz
Vector 13 Occ=2.000000D+00 E=-7.078846D-01
MO Center= -3.0D-01, -9.8D-01, -4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.357657 5 C s 6 -0.271529 1 C s
126 -0.128966 5 C s 134 0.120034 5 C s
2 0.097909 1 C s 10 -0.091116 1 C s
101 -0.086137 4 C s 125 -0.086143 5 C s
235 0.083465 14 H s 36 0.078800 2 C px
Vector 14 Occ=2.000000D+00 E=-5.579134D-01
MO Center= -1.6D-01, -3.6D-01, 2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.434977 2 C s 35 -0.371934 2 C s
63 0.168352 3 Cl s 6 0.131664 1 C s
101 0.131662 4 C s 130 0.131651 5 C s
7 -0.118456 1 C px 31 0.114650 2 C s
64 0.114157 3 Cl s 80 -0.112483 3 Cl s
Vector 15 Occ=2.000000D+00 E=-4.754133D-01
MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.167290 3 Cl s 75 0.132648 3 Cl py
63 0.129717 3 Cl s 103 -0.117216 4 C py
37 -0.115048 2 C py 133 0.113523 5 C pz
76 -0.108184 3 Cl pz 8 -0.104452 1 C py
38 0.093866 2 C pz 41 -0.091528 2 C py
Vector 16 Occ=2.000000D+00 E=-4.609980D-01
MO Center= -3.0D-01, -5.5D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.141642 5 C px 104 -0.134870 4 C pz
38 0.134178 2 C pz 9 0.127006 1 C pz
155 0.123215 6 H s 235 0.123754 14 H s
105 -0.117602 4 C s 127 0.101076 5 C px
100 -0.093676 4 C pz 42 0.092570 2 C pz
Vector 17 Occ=2.000000D+00 E=-4.609815D-01
MO Center= -1.3D-01, -4.0D-01, 5.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.144886 4 C px 36 0.140616 2 C px
132 0.123341 5 C py 195 0.118906 10 H s
185 -0.117901 9 H s 7 -0.116414 1 C px
98 0.103778 4 C px 134 -0.102525 5 C s
10 0.101199 1 C s 40 0.097004 2 C px
Vector 18 Occ=2.000000D+00 E=-4.106375D-01
MO Center= -2.8D-01, -3.3D-01, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -0.185654 11 H s 103 0.181128 4 C py
8 -0.151778 1 C py 204 -0.132401 11 H s
99 0.129882 4 C py 165 0.129969 7 H s
107 0.120413 4 C py 4 -0.109594 1 C py
12 -0.100970 1 C py 104 -0.095625 4 C pz
Vector 19 Occ=2.000000D+00 E=-4.106262D-01
MO Center= -3.6D-01, -1.1D+00, 9.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.182233 13 H s 133 0.158457 5 C pz
9 -0.142322 1 C pz 165 -0.139327 7 H s
224 0.129960 13 H s 132 -0.127150 5 C py
129 0.113664 5 C pz 137 0.107007 5 C pz
5 -0.102952 1 C pz 164 -0.099361 7 H s
Vector 20 Occ=2.000000D+00 E=-3.836221D-01
MO Center= -2.2D-01, -4.7D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.146156 4 C px 131 -0.146199 5 C px
9 0.138714 1 C pz 155 0.122094 6 H s
175 -0.122079 8 H s 185 -0.122058 9 H s
195 0.122070 10 H s 215 0.122078 12 H s
235 -0.122089 14 H s 8 0.113184 1 C py
Vector 21 Occ=2.000000D+00 E=-3.620194D-01
MO Center= -1.7D-01, -4.5D-01, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.165800 2 C px 7 0.155460 1 C px
102 0.141785 4 C px 38 -0.127903 2 C pz
40 -0.127625 2 C px 175 -0.123126 8 H s
104 0.118606 4 C pz 195 0.116235 10 H s
32 -0.110973 2 C px 215 -0.110967 12 H s
Vector 22 Occ=2.000000D+00 E=-3.620099D-01
MO Center= -2.1D-01, -3.8D-01, 3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.141421 2 C py 155 -0.131155 6 H s
185 -0.129421 9 H s 133 -0.128737 5 C pz
132 -0.119767 5 C py 131 0.113408 5 C px
38 0.111548 2 C pz 36 -0.110587 2 C px
41 0.108862 2 C py 103 -0.108634 4 C py
Vector 23 Occ=2.000000D+00 E=-3.523518D-01
MO Center= 4.8D-02, 1.1D-01, -8.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.279371 3 Cl py 76 -0.227824 3 Cl pz
66 -0.181838 3 Cl py 67 0.148287 3 Cl pz
64 0.145625 3 Cl s 78 0.143907 3 Cl py
72 0.136941 3 Cl py 37 -0.132890 2 C py
80 -0.129142 3 Cl s 74 0.127536 3 Cl px
Vector 24 Occ=2.000000D+00 E=-2.928432D-01
MO Center= 3.6D-01, 9.0D-01, -7.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.503611 3 Cl px 77 0.353455 3 Cl px
65 -0.313620 3 Cl px 71 0.237655 3 Cl px
75 -0.129049 3 Cl py 76 0.123549 3 Cl pz
14 -0.093577 1 C s 7 0.091122 1 C px
78 -0.090572 3 Cl py 36 -0.087456 2 C px
Vector 25 Occ=2.000000D+00 E=-2.928411D-01
MO Center= 4.5D-01, 8.7D-01, -7.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.410958 3 Cl pz 75 0.341271 3 Cl py
79 0.288431 3 Cl pz 67 -0.255922 3 Cl pz
78 0.239521 3 Cl py 66 -0.212525 3 Cl py
73 0.193933 3 Cl pz 72 0.161047 3 Cl py
132 0.089051 5 C py 104 0.084013 4 C pz
Vector 26 Occ=0.000000D+00 E=-1.404649D-02
MO Center= -5.7D-01, -1.3D+00, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.947005 2 C s 14 -3.532918 1 C s
109 -3.532749 4 C s 138 -3.533155 5 C s
80 -1.213571 3 Cl s 167 0.855045 7 H s
207 0.854992 11 H s 227 0.855041 13 H s
157 0.560959 6 H s 177 0.560894 8 H s
Vector 27 Occ=0.000000D+00 E=-1.903609D-03
MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.912383 3 Cl s 43 -1.359732 2 C s
45 -1.366043 2 C py 14 -1.165682 1 C s
109 -1.165525 4 C s 138 -1.165708 5 C s
46 1.114265 2 C pz 82 -0.805397 3 Cl py
83 0.656903 3 Cl pz 44 -0.623259 2 C px
Vector 28 Occ=0.000000D+00 E= 1.437251D-02
MO Center= -4.4D-01, -5.6D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.235231 4 C s 14 -3.310365 1 C s
207 -1.665351 11 H s 197 -1.489632 10 H s
177 1.320269 8 H s 167 1.301788 7 H s
187 -1.263737 9 H s 138 -0.924506 5 C s
157 0.831677 6 H s 217 0.657977 12 H s
Vector 29 Occ=0.000000D+00 E= 1.437384D-02
MO Center= -3.5D-01, -1.2D+00, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.356076 5 C s 14 -2.978571 1 C s
227 -1.713138 13 H s 237 -1.492140 14 H s
109 -1.377280 4 C s 217 -1.340145 12 H s
157 1.240087 6 H s 167 1.171555 7 H s
187 0.795110 9 H s 177 0.696703 8 H s
Vector 30 Occ=0.000000D+00 E= 2.775300D-02
MO Center= -2.0D-01, -4.3D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.551592 2 C s 14 -1.754890 1 C s
109 -1.753977 4 C s 138 -1.753869 5 C s
167 -1.466436 7 H s 207 -1.467131 11 H s
227 -1.466568 13 H s 157 0.918500 6 H s
177 0.918534 8 H s 187 0.918744 9 H s
Vector 31 Occ=0.000000D+00 E= 3.731686D-02
MO Center= -4.3D-01, -7.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.817541 4 C s 14 -4.797930 1 C s
138 -4.018961 5 C s 237 2.623832 14 H s
217 -2.553519 12 H s 157 2.482418 6 H s
177 -2.398567 8 H s 46 -2.338971 2 C pz
207 -1.978615 11 H s 112 -1.642237 4 C pz
Vector 32 Occ=0.000000D+00 E= 3.732000D-02
MO Center= 7.9D-02, -7.6D-02, 8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -7.863073 5 C s 14 7.413141 1 C s
187 2.899959 9 H s 197 -2.907730 10 H s
44 2.420127 2 C px 227 1.764549 13 H s
15 1.742299 1 C px 45 -1.712940 2 C py
167 -1.663780 7 H s 177 -1.644650 8 H s
Vector 33 Occ=0.000000D+00 E= 5.043036D-02
MO Center= -3.1D-02, -6.7D-02, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.882319 2 C s 14 -7.317810 1 C s
109 -7.318855 4 C s 138 -7.318656 5 C s
140 -2.681525 5 C py 112 2.639493 4 C pz
15 -2.499448 1 C px 167 -0.872800 7 H s
207 -0.874427 11 H s 227 -0.872717 13 H s
Vector 34 Occ=0.000000D+00 E= 5.226657D-02
MO Center= -2.4D-01, -5.3D-01, 1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.919551 11 H s 167 -3.006217 7 H s
187 -2.748323 9 H s 197 -2.605370 10 H s
157 2.082367 6 H s 227 -1.913884 13 H s
237 1.559429 14 H s 111 1.534380 4 C py
177 1.189528 8 H s 17 1.018119 1 C pz
Vector 35 Occ=0.000000D+00 E= 5.226932D-02
MO Center= -6.4D-01, -1.4D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.576535 13 H s 167 -3.945390 7 H s
217 -2.706897 12 H s 177 2.487234 8 H s
237 -2.273802 14 H s 157 1.806837 6 H s
16 -1.361230 1 C py 141 -1.200114 5 C pz
139 0.948079 5 C px 140 0.925928 5 C py
Vector 36 Occ=0.000000D+00 E= 7.847981D-02
MO Center= -1.9D-01, -4.3D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.297933 2 C s 14 -8.029041 1 C s
109 -8.030344 4 C s 138 -8.029578 5 C s
45 -3.465459 2 C py 46 2.826934 2 C pz
141 -2.511177 5 C pz 111 2.337693 4 C py
167 2.319146 7 H s 207 2.319490 11 H s
Vector 37 Occ=0.000000D+00 E= 7.895893D-02
MO Center= -2.2D-02, -4.9D-02, 3.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.836340 6 H s 177 -4.837824 8 H s
187 -4.836913 9 H s 197 4.836183 10 H s
217 4.837207 12 H s 237 -4.837185 14 H s
110 -1.803868 4 C px 139 1.806127 5 C px
17 -1.713509 1 C pz 16 -1.396624 1 C py
Vector 38 Occ=0.000000D+00 E= 9.226538D-02
MO Center= -2.6D-01, -5.9D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.075537 4 C s 138 -14.782542 5 C s
46 -11.320113 2 C pz 45 -7.932206 2 C py
112 -5.287862 4 C pz 14 -4.297552 1 C s
140 -3.887331 5 C py 139 3.256667 5 C px
44 -2.857114 2 C px 17 2.742301 1 C pz
Vector 39 Occ=0.000000D+00 E= 9.226774D-02
MO Center= -2.8D-01, -5.9D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.550668 1 C s 138 -13.490194 5 C s
44 12.997548 2 C px 109 -6.053933 4 C s
15 5.903479 1 C px 45 -5.474256 2 C py
140 -3.989544 5 C py 141 -2.595191 5 C pz
187 -2.588565 9 H s 112 2.438033 4 C pz
Vector 40 Occ=0.000000D+00 E= 1.072577D-01
MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.427318 3 Cl s 43 -13.285716 2 C s
45 -8.948360 2 C py 46 7.301088 2 C pz
44 -4.083025 2 C px 82 -3.789353 3 Cl py
83 3.089870 3 Cl pz 81 -1.728969 3 Cl px
111 1.640458 4 C py 39 1.553806 2 C s
Vector 41 Occ=0.000000D+00 E= 1.108770D-01
MO Center= 1.2D-01, 1.1D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.132704 13 H s 167 -2.959242 7 H s
140 1.574560 5 C py 81 1.179747 3 Cl px
207 -1.173076 11 H s 82 -1.140882 3 Cl py
138 -1.030368 5 C s 15 -1.006766 1 C px
44 -0.826991 2 C px 17 0.805307 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.108772D-01
MO Center= 1.1D-01, 4.0D-01, -3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.093889 11 H s 167 -3.062857 7 H s
112 -1.479147 4 C pz 83 1.243074 3 Cl pz
81 1.220302 3 Cl px 15 -1.041879 1 C px
227 -1.031627 13 H s 109 -1.022270 4 C s
46 -0.868618 2 C pz 44 -0.857605 2 C px
Vector 43 Occ=0.000000D+00 E= 1.191339D-01
MO Center= -2.1D-01, -4.7D-01, 3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.174203 2 C s 14 12.302804 1 C s
109 12.305686 4 C s 138 12.303524 5 C s
157 -2.375026 6 H s 177 -2.374946 8 H s
187 -2.375357 9 H s 197 -2.375939 10 H s
217 -2.374587 12 H s 237 -2.374935 14 H s
Vector 44 Occ=0.000000D+00 E= 1.363348D-01
MO Center= 1.2D-01, -4.9D-01, 1.8D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.317976 4 C s 14 -9.195267 1 C s
138 -9.117740 5 C s 207 -5.140933 11 H s
157 2.900511 6 H s 237 2.895776 14 H s
167 2.581609 7 H s 227 2.560385 13 H s
187 -2.265815 9 H s 197 -2.255461 10 H s
Vector 45 Occ=0.000000D+00 E= 1.363371D-01
MO Center= -1.0D+00, -1.5D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.839764 1 C s 138 -15.883776 5 C s
167 -4.446837 7 H s 227 4.459925 13 H s
177 -2.979834 8 H s 217 2.976156 12 H s
139 2.044106 5 C px 197 -2.046952 10 H s
187 2.036175 9 H s 16 -2.004438 1 C py
Vector 46 Occ=0.000000D+00 E= 1.467986D-01
MO Center= -9.8D-01, -4.1D-01, -8.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.482213 4 C s 138 -13.580583 5 C s
46 -8.133000 2 C pz 14 -7.905415 1 C s
45 -5.039403 2 C py 112 -4.959584 4 C pz
177 -4.781086 8 H s 217 -4.505605 12 H s
141 -3.890674 5 C pz 157 3.652036 6 H s
Vector 47 Occ=0.000000D+00 E= 1.468046D-01
MO Center= 9.0D-01, 2.4D-01, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.261169 1 C s 138 -16.970249 5 C s
44 8.946604 2 C px 15 5.702311 1 C px
45 -4.790806 2 C py 197 -4.710007 10 H s
187 4.241359 9 H s 139 4.157247 5 C px
237 -4.045381 14 H s 109 -3.273804 4 C s
Vector 48 Occ=0.000000D+00 E= 1.506339D-01
MO Center= -3.6D-01, -7.8D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.179150 2 C s 14 -13.268471 1 C s
109 -13.269828 4 C s 138 -13.277096 5 C s
140 -3.827482 5 C py 112 3.737698 4 C pz
45 -3.507009 2 C py 15 -3.483261 1 C px
46 2.858444 2 C pz 167 -2.764275 7 H s
Vector 49 Occ=0.000000D+00 E= 1.517045D-01
MO Center= -6.6D-02, -3.7D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -10.882807 5 C s 14 9.930168 1 C s
227 -5.356599 13 H s 44 5.263111 2 C px
167 4.890941 7 H s 217 4.454256 12 H s
177 -4.409703 8 H s 140 -4.254117 5 C py
16 3.874040 1 C py 45 -3.867040 2 C py
Vector 50 Occ=0.000000D+00 E= 1.517095D-01
MO Center= 2.3D-01, 4.0D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.020553 4 C s 14 -6.821684 1 C s
207 5.917084 11 H s 138 -5.194836 5 C s
46 -5.138149 2 C pz 111 4.740499 4 C py
187 -4.133442 9 H s 157 3.890587 6 H s
112 -3.827465 4 C pz 197 -3.826518 10 H s
Vector 51 Occ=0.000000D+00 E= 1.538228D-01
MO Center= 4.9D-02, 1.1D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.706425 2 C pz 112 -4.510187 4 C pz
197 3.754036 10 H s 44 3.633981 2 C px
141 -3.612619 5 C pz 15 -3.456361 1 C px
17 -3.468483 1 C pz 177 -3.397352 8 H s
187 3.356855 9 H s 110 -3.306910 4 C px
Vector 52 Occ=0.000000D+00 E= 1.538269D-01
MO Center= -9.2D-02, -2.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -4.749236 2 C px 15 4.508529 1 C px
139 4.010996 5 C px 237 -3.898797 14 H s
157 3.777159 6 H s 45 3.740476 2 C py
140 -3.585817 5 C py 110 3.145898 4 C px
16 -2.944779 1 C py 217 -2.727872 12 H s
Vector 53 Occ=0.000000D+00 E= 1.687825D-01
MO Center= -1.3D-01, -2.9D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.771372 2 C s 45 6.439486 2 C py
46 -5.257800 2 C pz 44 2.940009 2 C px
140 -2.952605 5 C py 64 -2.864069 3 Cl s
112 2.541303 4 C pz 16 -2.395916 1 C py
111 -2.297774 4 C py 14 -2.095322 1 C s
Vector 54 Occ=0.000000D+00 E= 1.747197D-01
MO Center= -4.3D-01, -9.3D-01, 7.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 8.599268 6 H s 177 -8.598935 8 H s
187 -8.599224 9 H s 197 8.599010 10 H s
217 8.598874 12 H s 237 -8.600032 14 H s
110 -7.410324 4 C px 139 7.413717 5 C px
17 -7.032793 1 C pz 16 -5.738772 1 C py
Vector 55 Occ=0.000000D+00 E= 1.835662D-01
MO Center= -2.6D-01, -4.6D-01, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.876911 4 C s 14 -6.912158 1 C s
207 -6.293055 11 H s 46 -4.757992 2 C pz
167 4.016377 7 H s 138 -3.903635 5 C s
44 -3.851128 2 C px 187 3.143282 9 H s
111 -3.015041 4 C py 197 2.842282 10 H s
Vector 56 Occ=0.000000D+00 E= 1.835716D-01
MO Center= -5.7D-01, -1.4D+00, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.285322 5 C s 14 -8.518441 1 C s
227 -5.954827 13 H s 167 4.944207 7 H s
44 -4.739306 2 C px 45 3.880960 2 C py
217 3.174266 12 H s 141 3.080567 5 C pz
177 -2.955054 8 H s 237 2.489953 14 H s
Vector 57 Occ=0.000000D+00 E= 1.872954D-01
MO Center= -2.6D-01, -5.8D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 89.015383 2 C s 14 -24.822587 1 C s
109 -24.823516 4 C s 138 -24.835781 5 C s
80 -16.093335 3 Cl s 15 -6.145838 1 C px
112 5.283937 4 C pz 140 -4.753370 5 C py
39 -4.325991 2 C s 82 3.353176 3 Cl py
Vector 58 Occ=0.000000D+00 E= 2.278991D-01
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.444718 4 C px 139 -2.437350 5 C px
17 2.318000 1 C pz 156 -2.213797 6 H s
176 2.214157 8 H s 186 2.215352 9 H s
196 -2.215416 10 H s 216 -2.212520 12 H s
236 2.212265 14 H s 16 1.887216 1 C py
Vector 59 Occ=0.000000D+00 E= 2.332220D-01
MO Center= -1.3D-01, -3.2D-01, 4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 32.987524 4 C s 14 -18.714891 1 C s
138 -14.267613 5 C s 46 -10.620141 2 C pz
44 -7.465693 2 C px 112 -6.135577 4 C pz
45 -5.247402 2 C py 110 -4.928337 4 C px
111 -4.644490 4 C py 15 -4.568599 1 C px
Vector 60 Occ=0.000000D+00 E= 2.332359D-01
MO Center= -2.3D-01, -4.7D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -29.834897 5 C s 14 27.282715 1 C s
44 10.883818 2 C px 45 -7.977586 2 C py
15 6.661754 1 C px 139 5.454596 5 C px
141 -4.535615 5 C pz 140 -4.478679 5 C py
16 -3.969596 1 C py 46 -3.703056 2 C pz
Vector 61 Occ=0.000000D+00 E= 2.519173D-01
MO Center= 6.6D-02, -5.7D-01, 2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.189161 5 C s 109 -21.181480 4 C s
46 11.726948 2 C pz 45 11.265807 2 C py
140 7.372101 5 C py 14 -7.005601 1 C s
112 6.104313 4 C pz 141 4.542131 5 C pz
139 -4.035310 5 C px 44 -3.758068 2 C px
Vector 62 Occ=0.000000D+00 E= 2.519240D-01
MO Center= -4.4D-01, -2.5D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.499820 1 C s 109 -20.304790 4 C s
44 15.278143 2 C px 15 9.467657 1 C px
138 -8.190925 5 C s 46 6.496203 2 C pz
112 5.877402 4 C pz 40 -2.912026 2 C px
110 2.837811 4 C px 10 -2.502019 1 C s
Vector 63 Occ=0.000000D+00 E= 2.659022D-01
MO Center= -6.2D-02, -1.4D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -32.726230 3 Cl s 43 30.113192 2 C s
45 14.519132 2 C py 46 -11.832131 2 C pz
44 6.618489 2 C px 82 6.608781 3 Cl py
83 -5.390946 3 Cl pz 10 -4.016628 1 C s
105 -4.017281 4 C s 134 -4.012935 5 C s
Vector 64 Occ=0.000000D+00 E= 2.821090D-01
MO Center= 1.9D-02, 4.1D-02, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.231597 2 C s 14 -23.649827 1 C s
109 -23.633147 4 C s 138 -23.630060 5 C s
80 7.604259 3 Cl s 39 6.858086 2 C s
10 -5.165343 1 C s 105 -5.164118 4 C s
134 -5.164338 5 C s 140 -4.786354 5 C py
Vector 65 Occ=0.000000D+00 E= 3.146445D-01
MO Center= -6.3D-01, -7.0D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.319631 1 C s 138 -19.485285 5 C s
44 -4.902447 2 C px 10 4.860025 1 C s
166 -4.626710 7 H s 156 -4.442938 6 H s
176 -4.393873 8 H s 134 -4.239664 5 C s
139 4.203819 5 C px 226 4.038204 13 H s
Vector 66 Occ=0.000000D+00 E= 3.146479D-01
MO Center= 1.4D-01, -3.6D-01, 8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.130430 4 C s 138 -14.532872 5 C s
14 -9.601587 1 C s 105 5.251858 4 C s
206 -5.001079 11 H s 186 -4.784494 9 H s
196 -4.769505 10 H s 46 4.502189 2 C pz
141 -3.938488 5 C pz 17 -3.761438 1 C pz
Vector 67 Occ=0.000000D+00 E= 3.872389D-01
MO Center= -2.2D-01, -5.0D-01, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.707405 2 C s 80 -27.046735 3 Cl s
82 5.502176 3 Cl py 45 5.308421 2 C py
83 -4.502284 3 Cl pz 46 -4.332549 2 C pz
156 -3.572660 6 H s 176 -3.589661 8 H s
186 -3.579125 9 H s 196 -3.590157 10 H s
Vector 68 Occ=0.000000D+00 E= 3.890044D-01
MO Center= -3.3D-03, -2.9D-01, -1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.685877 5 C s 227 -3.287121 13 H s
10 -3.053648 1 C s 140 -2.827405 5 C py
226 -2.790182 13 H s 167 2.167138 7 H s
141 2.034519 5 C pz 17 -2.001751 1 C pz
166 1.877890 7 H s 130 -1.607823 5 C s
Vector 69 Occ=0.000000D+00 E= 3.890074D-01
MO Center= -8.6D-02, 1.0D-01, 3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.456752 4 C s 10 -3.627763 1 C s
207 -3.149525 11 H s 206 -2.710273 11 H s
111 -2.543199 4 C py 167 2.545937 7 H s
16 2.398288 1 C py 112 2.246387 4 C pz
166 2.165139 7 H s 101 -1.530162 4 C s
Vector 70 Occ=0.000000D+00 E= 4.078306D-01
MO Center= -3.3D-01, -2.6D-02, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.000032 5 C s 134 9.940279 5 C s
109 -7.342195 4 C s 14 -5.642119 1 C s
105 -5.622745 4 C s 45 4.855744 2 C py
10 -4.320007 1 C s 46 4.314535 2 C pz
44 -2.903997 2 C px 130 -2.801298 5 C s
Vector 71 Occ=0.000000D+00 E= 4.078325D-01
MO Center= 9.4D-02, -5.0D-01, 4.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.756082 1 C s 109 -10.752172 4 C s
10 8.984815 1 C s 105 -8.232061 4 C s
44 6.049160 2 C px 46 3.734868 2 C pz
6 -2.532011 1 C s 216 2.404462 12 H s
40 2.316862 2 C px 101 2.319968 4 C s
Vector 72 Occ=0.000000D+00 E= 4.141998D-01
MO Center= 2.1D-01, 4.5D-01, -3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.471531 2 C s 14 -12.809093 1 C s
109 -12.823371 4 C s 138 -12.806980 5 C s
80 11.264966 3 Cl s 45 -9.256930 2 C py
46 7.558202 2 C pz 39 -6.406320 2 C s
44 -4.222826 2 C px 64 4.107552 3 Cl s
Vector 73 Occ=0.000000D+00 E= 4.375845D-01
MO Center= -1.9D-01, -4.1D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.981478 2 C s 80 -15.340291 3 Cl s
39 -11.665008 2 C s 14 -4.576480 1 C s
109 -4.571596 4 C s 138 -4.579140 5 C s
10 3.362768 1 C s 105 3.364248 4 C s
134 3.362855 5 C s 35 3.188946 2 C s
Vector 74 Occ=0.000000D+00 E= 4.621013D-01
MO Center= 3.9D-01, 6.5D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.951683 4 C s 138 -4.740936 5 C s
14 -4.240368 1 C s 46 -3.163013 2 C pz
105 -2.771859 4 C s 42 2.718291 2 C pz
44 -1.798962 2 C px 45 -1.761728 2 C py
197 -1.749933 10 H s 187 -1.735236 9 H s
Vector 75 Occ=0.000000D+00 E= 4.621043D-01
MO Center= 1.2D-01, 4.6D-01, -6.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.917319 1 C s 138 -7.605808 5 C s
44 3.362864 2 C px 40 -2.889226 2 C px
10 -2.427860 1 C s 134 2.357887 5 C s
45 -2.123653 2 C py 41 1.826057 2 C py
177 -1.642012 8 H s 217 1.598877 12 H s
Vector 76 Occ=0.000000D+00 E= 4.681418D-01
MO Center= -5.2D-03, -1.2D-02, 9.9D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.333569 2 C s 39 11.498852 2 C s
14 -10.139338 1 C s 109 -10.165035 4 C s
138 -10.151131 5 C s 10 -9.235201 1 C s
105 -9.227575 4 C s 134 -9.225522 5 C s
80 -8.784391 3 Cl s 6 2.877645 1 C s
Vector 77 Occ=0.000000D+00 E= 4.774317D-01
MO Center= 4.3D-02, 1.3D-01, -2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 26.324445 4 C s 14 -15.067438 1 C s
138 -11.268751 5 C s 46 -9.972542 2 C pz
44 -7.086115 2 C px 45 -4.904880 2 C py
112 -4.336928 4 C pz 105 3.337691 4 C s
15 -2.616854 1 C px 10 -1.909206 1 C s
Vector 78 Occ=0.000000D+00 E= 4.774525D-01
MO Center= 1.4D-01, 2.8D-01, -4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.900578 5 C s 14 -21.707389 1 C s
44 -10.210868 2 C px 45 7.547489 2 C py
15 -3.771741 1 C px 140 3.771489 5 C py
46 3.541844 2 C pz 134 3.031783 5 C s
10 -2.749735 1 C s 109 -2.190884 4 C s
Vector 79 Occ=0.000000D+00 E= 5.172521D-01
MO Center= -5.8D-02, -2.8D-02, -3.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.578277 4 C s 138 -8.353932 5 C s
46 -5.634155 2 C pz 14 -4.226405 1 C s
45 -3.592026 2 C py 112 -3.453699 4 C pz
141 -3.394955 5 C pz 111 -3.080109 4 C py
217 -2.868177 12 H s 177 -2.761962 8 H s
Vector 80 Occ=0.000000D+00 E= 5.172598D-01
MO Center= 4.5D-02, -8.1D-04, 5.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.085743 1 C s 138 -9.700563 5 C s
44 6.255827 2 C px 15 4.277783 1 C px
139 3.457681 5 C px 45 -3.179519 2 C py
237 -2.795866 14 H s 197 -2.613191 10 H s
110 2.586060 4 C px 16 -2.466234 1 C py
Vector 81 Occ=0.000000D+00 E= 5.217020D-01
MO Center= -3.5D-01, -7.7D-01, 6.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.478588 2 C s 10 7.974962 1 C s
105 7.971026 4 C s 134 7.971900 5 C s
64 4.924965 3 Cl s 80 -3.254529 3 Cl s
39 -2.871126 2 C s 109 2.865910 4 C s
14 2.851327 1 C s 138 2.845964 5 C s
Vector 82 Occ=0.000000D+00 E= 5.248724D-01
MO Center= -3.7D-01, -8.1D-01, 6.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.006100 4 C px 139 -4.014046 5 C px
17 3.803936 1 C pz 16 3.107272 1 C py
141 -2.797321 5 C pz 157 -2.785513 6 H s
177 2.781093 8 H s 187 2.779689 9 H s
197 -2.778802 10 H s 217 -2.782654 12 H s
Vector 83 Occ=0.000000D+00 E= 5.584163D-01
MO Center= -9.7D-02, -2.6D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.515201 4 C s 14 -9.307727 1 C s
138 -7.201962 5 C s 46 -5.720849 2 C pz
44 -3.992419 2 C px 105 -3.899659 4 C s
45 -2.842604 2 C py 176 -2.609118 8 H s
216 -2.556599 12 H s 10 2.202244 1 C s
Vector 84 Occ=0.000000D+00 E= 5.584215D-01
MO Center= -2.3D-01, -4.6D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -14.915479 5 C s 14 13.699875 1 C s
44 5.876329 2 C px 45 -4.287221 2 C py
134 3.523580 5 C s 10 -3.237147 1 C s
156 2.485334 6 H s 236 -2.339263 14 H s
186 2.178031 9 H s 15 2.017650 1 C px
Vector 85 Occ=0.000000D+00 E= 5.611226D-01
MO Center= -3.8D-01, -5.6D-01, 1.3D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -4.725680 11 H s 109 4.489068 4 C s
167 3.259449 7 H s 14 -3.096309 1 C s
107 2.474302 4 C py 111 -2.292637 4 C py
206 2.217007 11 H s 105 -2.027414 4 C s
12 -2.006739 1 C py 187 1.962890 9 H s
Vector 86 Occ=0.000000D+00 E= 5.611312D-01
MO Center= -4.9D-01, -1.3D+00, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.610065 13 H s 138 4.364106 5 C s
167 3.574267 7 H s 14 -3.378893 1 C s
226 2.165038 13 H s 141 2.124699 5 C pz
137 -2.105519 5 C pz 134 -1.975765 5 C s
217 1.967253 12 H s 136 1.934082 5 C py
Vector 87 Occ=0.000000D+00 E= 5.621764D-01
MO Center= -2.4D-01, -5.4D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.126628 6 H s 177 -3.140864 8 H s
187 -3.128442 9 H s 197 3.133938 10 H s
217 3.139538 12 H s 237 -3.131575 14 H s
106 2.302460 4 C px 135 -2.301642 5 C px
13 2.190220 1 C pz 110 -1.847789 4 C px
Vector 88 Occ=0.000000D+00 E= 5.755503D-01
MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.165189 2 C s 39 15.879010 2 C s
14 -9.974579 1 C s 109 -9.953941 4 C s
138 -9.956670 5 C s 10 -7.906084 1 C s
105 -7.908105 4 C s 134 -7.905871 5 C s
136 -3.328194 5 C py 108 3.224640 4 C pz
Vector 89 Occ=0.000000D+00 E= 5.871083D-01
MO Center= -4.9D-01, -5.6D-01, 2.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.474057 1 C s 138 -9.183239 5 C s
10 5.643119 1 C s 134 -4.948436 5 C s
44 4.401049 2 C px 15 4.160824 1 C px
166 -2.751636 7 H s 40 -2.498457 2 C px
45 -2.491564 2 C py 140 -2.444688 5 C py
Vector 90 Occ=0.000000D+00 E= 5.871125D-01
MO Center= 9.8D-02, -3.0D-01, 6.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.347252 4 C s 138 -6.795031 5 C s
105 6.111763 4 C s 14 -4.562254 1 C s
46 -4.047649 2 C pz 134 -3.661396 5 C s
112 -3.597170 4 C pz 206 -2.981628 11 H s
10 -2.457974 1 C s 45 -2.424922 2 C py
Vector 91 Occ=0.000000D+00 E= 5.973391D-01
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.360316 2 C s 80 -19.330976 3 Cl s
39 7.361644 2 C s 45 6.375410 2 C py
46 -5.198150 2 C pz 82 3.548958 3 Cl py
44 2.911910 2 C px 83 -2.894610 3 Cl pz
137 -2.233618 5 C pz 107 2.087763 4 C py
Vector 92 Occ=0.000000D+00 E= 6.030586D-01
MO Center= -2.4D-01, -1.3D-01, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.369441 5 C s 138 2.404972 5 C s
45 -2.281086 2 C py 186 2.252629 9 H s
46 -2.159137 2 C pz 105 -2.133756 4 C s
156 2.125972 6 H s 226 -1.734378 13 H s
216 -1.713631 12 H s 140 -1.606961 5 C py
Vector 93 Occ=0.000000D+00 E= 6.030653D-01
MO Center= 2.1D-02, -3.5D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.176040 1 C s 44 -2.934113 2 C px
105 -2.652030 4 C s 14 2.259799 1 C s
196 2.214400 10 H s 176 -1.985966 8 H s
236 1.917766 14 H s 109 -1.890274 4 C s
187 1.666207 9 H s 157 -1.643136 6 H s
Vector 94 Occ=0.000000D+00 E= 6.465554D-01
MO Center= -6.1D-01, -1.7D-01, 4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.277739 1 C s 109 -14.702664 4 C s
10 13.505474 1 C s 105 -9.316609 4 C s
138 -6.612702 5 C s 166 -5.424387 7 H s
156 -4.891395 6 H s 176 -4.476614 8 H s
134 -4.181351 5 C s 186 3.950604 9 H s
Vector 95 Occ=0.000000D+00 E= 6.465629D-01
MO Center= 2.3D-01, -6.6D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.766828 5 C s 109 -16.111317 4 C s
134 13.178959 5 C s 105 -10.209888 4 C s
226 -5.296440 13 H s 236 -4.865363 14 H s
14 -4.684068 1 C s 216 -4.277740 12 H s
196 4.196533 10 H s 206 4.098122 11 H s
Vector 96 Occ=0.000000D+00 E= 6.594272D-01
MO Center= 3.3D-02, 7.2D-02, -5.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.780924 2 C s 64 -11.129894 3 Cl s
14 -10.242527 1 C s 109 -10.221440 4 C s
138 -10.254318 5 C s 39 5.176609 2 C s
45 -4.196640 2 C py 63 3.963171 3 Cl s
166 -3.554006 7 H s 206 -3.557171 11 H s
Vector 97 Occ=0.000000D+00 E= 6.814867D-01
MO Center= -1.1D-01, -2.4D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 62.489368 2 C s 39 -34.180780 2 C s
14 -17.264355 1 C s 109 -17.247247 4 C s
138 -17.259117 5 C s 80 -13.806036 3 Cl s
35 9.449416 2 C s 10 6.369524 1 C s
105 6.382568 4 C s 134 6.373792 5 C s
Vector 98 Occ=0.000000D+00 E= 7.169788D-01
MO Center= -3.3D-01, -5.3D-01, 5.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.355077 4 C s 10 2.326164 1 C s
13 1.633559 1 C pz 106 1.580790 4 C px
107 1.544742 4 C py 44 1.454859 2 C px
12 -1.250542 1 C py 207 -1.210015 11 H s
167 1.195858 7 H s 205 1.039281 11 H s
Vector 99 Occ=0.000000D+00 E= 7.169869D-01
MO Center= -2.3D-01, -6.8D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.703086 5 C s 137 2.024863 5 C pz
107 1.451736 4 C py 12 1.427968 1 C py
135 -1.389037 5 C px 227 1.389831 13 H s
10 -1.379788 1 C s 105 -1.329314 4 C s
45 1.221918 2 C py 225 -1.191627 13 H s
Vector 100 Occ=0.000000D+00 E= 7.200148D-01
MO Center= -7.5D-02, -1.6D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.362503 2 C s 80 -23.133628 3 Cl s
39 6.540895 2 C s 45 5.683209 2 C py
14 5.190681 1 C s 109 5.194541 4 C s
138 5.185828 5 C s 46 -4.643481 2 C pz
156 -4.466907 6 H s 176 -4.468551 8 H s
Vector 101 Occ=0.000000D+00 E= 7.916598D-01
MO Center= 1.4D-01, -4.4D-01, 3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -12.924638 4 C s 138 12.879259 5 C s
105 11.960345 4 C s 134 -11.917273 5 C s
42 -4.467769 2 C pz 41 -3.635917 2 C py
108 -3.433456 4 C pz 101 -3.287973 4 C s
130 3.276267 5 C s 136 -3.242929 5 C py
Vector 102 Occ=0.000000D+00 E= 7.916703D-01
MO Center= -4.6D-01, -2.8D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -14.899368 1 C s 10 13.786650 1 C s
138 7.489982 5 C s 109 7.407826 4 C s
134 -6.933483 5 C s 105 -6.855160 4 C s
40 5.431173 2 C px 11 4.169022 1 C px
15 -3.928344 1 C px 6 -3.790005 1 C s
Vector 103 Occ=0.000000D+00 E= 7.977015D-01
MO Center= -1.8D-01, -3.9D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.610352 4 C px 135 -1.614971 5 C px
13 1.529180 1 C pz 12 1.247492 1 C py
137 -1.121386 5 C pz 107 -1.064368 4 C py
155 -0.851077 6 H s 175 0.853224 8 H s
215 -0.853209 12 H s 185 0.848787 9 H s
Vector 104 Occ=0.000000D+00 E= 8.480072D-01
MO Center= 2.6D-01, 5.6D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 9.500692 3 Cl s 39 -5.790781 2 C s
43 3.747689 2 C s 63 -3.735666 3 Cl s
90 -2.156601 3 Cl dxx 78 -1.967702 3 Cl py
45 -1.906469 2 C py 95 -1.891731 3 Cl dzz
93 -1.697183 3 Cl dyy 35 1.676950 2 C s
Vector 105 Occ=0.000000D+00 E= 8.660704D-01
MO Center= -3.0D-01, -5.8D-01, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.172053 4 C s 10 -1.805951 1 C s
101 -1.671577 4 C s 134 -1.365650 5 C s
46 -1.252415 2 C pz 119 -1.017980 4 C dxx
122 -0.973055 4 C dyy 6 0.951243 1 C s
44 -0.881439 2 C px 124 -0.829278 4 C dzz
Vector 106 Occ=0.000000D+00 E= 8.660977D-01
MO Center= -9.0D-02, -2.7D-01, 5.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -2.871803 5 C s 10 2.618175 1 C s
130 1.513512 5 C s 6 -1.379922 1 C s
44 1.281470 2 C px 45 -0.941527 2 C py
153 0.938063 5 C dzz 148 0.897359 5 C dxx
29 -0.821912 1 C dzz 27 -0.764604 1 C dyy
Vector 107 Occ=0.000000D+00 E= 9.394676D-01
MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.498023 9 H px 221 -0.498016 12 H px
163 0.489639 6 H pz 243 -0.485680 14 H pz
182 0.476529 8 H py 202 -0.474677 10 H py
211 -0.229891 11 H px 231 0.230177 13 H px
173 -0.218162 7 H pz 172 -0.178228 7 H py
Vector 108 Occ=0.000000D+00 E= 9.976474D-01
MO Center= -2.9D-01, -6.2D-01, 5.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.007114 4 C s 10 -4.098829 1 C s
134 -1.909339 5 C s 101 -1.867823 4 C s
6 1.274201 1 C s 122 -1.239456 4 C dyy
42 -1.152976 2 C pz 27 1.134545 1 C dyy
108 -1.137159 4 C pz 119 -1.067694 4 C dxx
Vector 109 Occ=0.000000D+00 E= 9.976653D-01
MO Center= -3.0D-01, -6.7D-01, 5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.835244 5 C s 10 -4.570429 1 C s
130 -1.814027 5 C s 6 1.421172 1 C s
153 -1.340776 5 C dzz 105 -1.268207 4 C s
29 1.207852 1 C dzz 40 -1.128566 2 C px
136 1.094713 5 C py 41 0.988084 2 C py
Vector 110 Occ=0.000000D+00 E= 1.020015D+00
MO Center= -3.5D-02, -7.6D-02, 6.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.289720 3 Cl s 41 -4.307119 2 C py
42 3.529906 2 C pz 63 -2.571177 3 Cl s
40 -1.959958 2 C px 43 -1.961958 2 C s
78 -1.809803 3 Cl py 105 -1.663384 4 C s
39 -1.650803 2 C s 10 -1.638120 1 C s
Vector 111 Occ=0.000000D+00 E= 1.023524D+00
MO Center= -2.2D-01, -4.0D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.982728 4 C s 40 -5.379772 2 C px
42 -4.986370 2 C pz 10 -4.819304 1 C s
109 4.028045 4 C s 108 -3.499236 4 C pz
14 -3.236651 1 C s 11 -2.743908 1 C px
135 1.698593 5 C px 41 -1.629409 2 C py
Vector 112 Occ=0.000000D+00 E= 1.023540D+00
MO Center= -2.0D-01, -5.2D-01, 3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.234289 5 C s 41 4.870978 2 C py
40 -4.613364 2 C px 138 4.191509 5 C s
10 -4.130668 1 C s 136 3.475698 5 C py
42 3.384670 2 C pz 14 -2.779380 1 C s
11 -2.352432 1 C px 105 -2.101874 4 C s
Vector 113 Occ=0.000000D+00 E= 1.061711D+00
MO Center= -2.8D-01, -6.4D-01, 4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.930543 4 C s 14 -5.008310 1 C s
46 -4.525999 2 C pz 44 -3.614617 2 C px
105 3.605393 4 C s 138 -2.923764 5 C s
10 -2.276609 1 C s 13 -2.098437 1 C pz
101 -2.071089 4 C s 45 -2.041699 2 C py
Vector 114 Occ=0.000000D+00 E= 1.061747D+00
MO Center= -1.2D-01, -2.2D-01, 6.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.472444 5 C s 14 -6.268940 1 C s
44 -4.524506 2 C px 45 3.662701 2 C py
134 3.398305 5 C s 10 -2.849951 1 C s
46 1.960578 2 C pz 130 -1.950315 5 C s
12 1.935927 1 C py 106 -1.779000 4 C px
Vector 115 Occ=0.000000D+00 E= 1.106840D+00
MO Center= -3.6D-01, -7.9D-01, 6.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.826854 4 C px 135 -2.827926 5 C px
13 2.683524 1 C pz 12 2.188228 1 C py
157 2.127792 6 H s 177 -2.128518 8 H s
187 -2.127928 9 H s 197 2.127633 10 H s
217 2.128156 12 H s 237 -2.127981 14 H s
Vector 116 Occ=0.000000D+00 E= 1.110207D+00
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.975107 2 C s 10 -3.788881 1 C s
105 -3.787156 4 C s 134 -3.790744 5 C s
43 -3.091208 2 C s 41 2.989023 2 C py
35 -2.624541 2 C s 42 -2.439542 2 C pz
80 2.144912 3 Cl s 64 -1.907540 3 Cl s
Vector 117 Occ=0.000000D+00 E= 1.130675D+00
MO Center= -3.3D-01, -7.2D-01, 5.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.074577 2 C s 39 6.550447 2 C s
10 -6.379686 1 C s 105 -6.381545 4 C s
134 -6.379954 5 C s 45 -6.150030 2 C py
14 -5.863982 1 C s 109 -5.863172 4 C s
138 -5.864629 5 C s 80 5.406624 3 Cl s
Vector 118 Occ=0.000000D+00 E= 1.188014D+00
MO Center= -1.5D-01, -3.9D-01, 5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.220940 4 C s 109 6.200912 4 C s
10 -6.006252 1 C s 134 -5.219282 5 C s
101 -4.154791 4 C s 46 -3.818239 2 C pz
14 -3.321451 1 C s 138 -2.884050 5 C s
119 -2.781527 4 C dxx 122 -2.789655 4 C dyy
Vector 119 Occ=0.000000D+00 E= 1.188038D+00
MO Center= -2.9D-01, -5.5D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -9.943238 5 C s 10 9.491370 1 C s
138 -5.496703 5 C s 14 5.248076 1 C s
44 3.963474 2 C px 130 3.681689 5 C s
6 -3.514166 1 C s 29 -2.891247 1 C dzz
45 -2.766515 2 C py 153 2.715516 5 C dzz
Vector 120 Occ=0.000000D+00 E= 1.197806D+00
MO Center= 3.9D-02, -2.4D-01, 8.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.905544 4 C s 105 2.834999 4 C s
107 2.598067 4 C py 205 2.309493 11 H s
207 -2.195396 11 H s 111 -1.868080 4 C py
12 -1.488130 1 C py 14 -1.484212 1 C s
10 -1.444971 1 C s 138 -1.427992 5 C s
Vector 121 Occ=0.000000D+00 E= 1.197832D+00
MO Center= -4.8D-01, -7.4D-01, -5.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.535420 5 C s 14 2.502697 1 C s
134 -2.477519 5 C s 10 2.446298 1 C s
137 2.115020 5 C pz 225 -2.013536 13 H s
12 1.987183 1 C py 165 1.986836 7 H s
227 1.913424 13 H s 13 -1.899850 1 C pz
Vector 122 Occ=0.000000D+00 E= 1.239845D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.229928 5 C s 138 -2.065310 5 C s
106 -1.993031 4 C px 130 -1.765958 5 C s
10 -1.671290 1 C s 12 1.593131 1 C py
107 1.569276 4 C py 151 -1.555621 5 C dyy
14 1.542000 1 C s 40 1.492987 2 C px
Vector 123 Occ=0.000000D+00 E= 1.239865D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.251272 4 C s 109 -2.083125 4 C s
135 -1.958607 5 C px 13 -1.818369 1 C pz
101 -1.782948 4 C s 137 -1.665283 5 C pz
124 -1.645482 4 C dzz 10 -1.616189 1 C s
42 1.552216 2 C pz 14 1.489254 1 C s
Vector 124 Occ=0.000000D+00 E= 1.252677D+00
MO Center= -1.6D-01, -3.4D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.723773 2 C s 64 -8.278793 3 Cl s
39 8.216964 2 C s 80 -6.506204 3 Cl s
10 -5.610605 1 C s 105 -5.607213 4 C s
134 -5.610081 5 C s 14 -5.243224 1 C s
109 -5.241831 4 C s 138 -5.246110 5 C s
Vector 125 Occ=0.000000D+00 E= 1.277094D+00
MO Center= -3.5D-01, -5.2D-01, 4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.023719 1 C s 105 -4.879140 4 C s
40 4.694961 2 C px 11 3.545898 1 C px
134 -3.146828 5 C s 44 -2.641772 2 C px
108 1.898854 4 C pz 42 1.529233 2 C pz
27 -1.345205 1 C dyy 152 -1.265125 5 C dyz
Vector 126 Occ=0.000000D+00 E= 1.277100D+00
MO Center= -1.6D-01, -6.1D-01, 4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.454901 5 C s 105 -6.442422 4 C s
42 3.724903 2 C pz 41 3.309261 2 C py
136 2.763235 5 C py 108 2.599950 4 C pz
46 -2.095563 2 C pz 45 -1.863515 2 C py
121 -1.792363 4 C dxz 149 -1.663089 5 C dxy
Vector 127 Occ=0.000000D+00 E= 1.283339D+00
MO Center= -3.0D-01, -6.5D-01, 5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.267484 2 C s 80 -12.386675 3 Cl s
14 -8.756436 1 C s 109 -8.762502 4 C s
138 -8.757218 5 C s 10 -8.599574 1 C s
105 -8.612171 4 C s 134 -8.596109 5 C s
39 8.485586 2 C s 41 -2.904936 2 C py
Vector 128 Occ=0.000000D+00 E= 1.313502D+00
MO Center= -3.4D-01, -7.5D-01, 6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.637246 2 C s 14 -9.183839 1 C s
109 -9.188313 4 C s 138 -9.182603 5 C s
35 3.486283 2 C s 108 2.811234 4 C pz
136 -2.818119 5 C py 11 -2.731696 1 C px
53 2.233837 2 C dxx 80 -2.135385 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.326567D+00
MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.985797 6 H s 176 1.987793 8 H s
186 1.987552 9 H s 196 -1.987647 10 H s
216 -1.987471 12 H s 236 1.985404 14 H s
106 1.928256 4 C px 135 -1.923024 5 C px
13 1.830659 1 C pz 12 1.487684 1 C py
Vector 130 Occ=0.000000D+00 E= 1.332061D+00
MO Center= -1.9D-01, -8.8D-01, -2.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.358322 5 C s 134 3.005260 5 C s
14 -2.351724 1 C s 10 -2.100230 1 C s
226 -2.097586 13 H s 137 1.773393 5 C pz
166 1.466346 7 H s 150 1.403935 5 C dxz
12 1.392302 1 C py 135 -1.331819 5 C px
Vector 131 Occ=0.000000D+00 E= 1.332067D+00
MO Center= -2.7D-01, -1.3D-01, 8.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.305031 4 C s 105 2.949913 4 C s
14 -2.527205 1 C s 10 -2.257064 1 C s
206 -2.059193 11 H s 107 -1.768740 4 C py
166 1.575191 7 H s 120 -1.459167 4 C dxy
28 -1.375322 1 C dyz 54 1.345347 2 C dxy
Vector 132 Occ=0.000000D+00 E= 1.348179D+00
MO Center= -2.6D-01, -6.0D-01, 4.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.435059 5 C s 14 -9.159802 1 C s
134 7.104006 5 C s 10 -5.232933 1 C s
109 -3.266451 4 C s 44 -2.971405 2 C px
45 2.783441 2 C py 130 -2.748807 5 C s
226 -2.615301 13 H s 11 -2.354400 1 C px
Vector 133 Occ=0.000000D+00 E= 1.348196D+00
MO Center= -2.6D-01, -5.6D-01, 4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.456761 4 C s 14 -9.068548 1 C s
105 7.118449 4 C s 10 -5.181975 1 C s
138 -3.405003 5 C s 46 -3.096891 2 C pz
44 -2.937950 2 C px 101 -2.755701 4 C s
206 -2.621221 11 H s 108 -2.480245 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.437597D+00
MO Center= -3.4D-01, -7.4D-01, 6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.769404 5 C dxy 121 1.642101 4 C dxz
106 1.281333 4 C px 135 -1.282122 5 C px
13 1.218321 1 C pz 26 -1.185192 1 C dxz
152 1.146169 5 C dyz 12 0.992243 1 C py
25 -0.967044 1 C dxy 137 -0.895591 5 C pz
Vector 135 Occ=0.000000D+00 E= 1.443655D+00
MO Center= -2.4D-01, -4.8D-01, 7.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.660997 4 C s 14 -3.028357 1 C s
205 2.510332 11 H s 120 -2.437906 4 C dxy
135 -2.242856 5 C px 12 -2.198282 1 C py
28 -2.115940 1 C dyz 155 2.109889 6 H s
46 -2.088000 2 C pz 235 2.084845 14 H s
Vector 136 Occ=0.000000D+00 E= 1.443679D+00
MO Center= -3.4D-01, -8.0D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.435501 5 C s 14 -3.633544 1 C s
225 2.391407 13 H s 150 2.376380 5 C dxz
13 2.204192 1 C pz 106 -2.197281 4 C px
28 -2.083105 1 C dyz 44 -2.069088 2 C px
175 2.022318 8 H s 195 1.970562 10 H s
Vector 137 Occ=0.000000D+00 E= 1.461860D+00
MO Center= -1.3D-01, -2.9D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.956677 4 C s 101 -5.461439 4 C s
10 -4.727430 1 C s 122 -4.232937 4 C dyy
134 -4.234465 5 C s 124 -3.794835 4 C dzz
119 -3.691766 4 C dxx 42 3.398205 2 C pz
6 2.882301 1 C s 27 2.633595 1 C dyy
Vector 138 Occ=0.000000D+00 E= 1.461891D+00
MO Center= -1.4D-01, -3.1D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -7.902500 5 C s 10 7.611210 1 C s
130 4.818012 5 C s 6 -4.642050 1 C s
153 4.112221 5 C dzz 29 -3.525031 1 C dzz
40 -3.537992 2 C px 151 3.399580 5 C dyy
24 -3.340970 1 C dxx 27 -3.095962 1 C dyy
Vector 139 Occ=0.000000D+00 E= 1.519396D+00
MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.014409 3 Cl s 165 -2.729547 7 H s
205 -2.729074 11 H s 225 -2.729925 13 H s
39 -2.702674 2 C s 43 2.255728 2 C s
151 1.978467 5 C dyy 41 -1.903652 2 C py
166 -1.892179 7 H s 206 -1.892537 11 H s
Vector 140 Occ=0.000000D+00 E= 1.537113D+00
MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.045731 2 C s 10 5.018453 1 C s
105 5.021231 4 C s 134 5.016412 5 C s
6 -4.192638 1 C s 101 -4.194474 4 C s
130 -4.191856 5 C s 153 -3.161083 5 C dzz
122 -3.085421 4 C dyy 24 -2.972010 1 C dxx
Vector 141 Occ=0.000000D+00 E= 1.567029D+00
MO Center= -1.2D-01, -4.4D-01, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.423301 4 C s 14 -3.837700 1 C s
138 -3.593162 5 C s 108 3.164222 4 C pz
123 -3.119459 4 C dyz 205 -2.862066 11 H s
206 -2.514047 11 H s 112 -2.434804 4 C pz
152 1.937984 5 C dyz 121 -1.886566 4 C dxz
Vector 142 Occ=0.000000D+00 E= 1.567059D+00
MO Center= -4.2D-01, -7.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -6.503706 5 C s 14 6.361102 1 C s
136 2.923135 5 C py 25 2.603757 1 C dxy
225 2.507338 13 H s 165 -2.451768 7 H s
11 -2.396750 1 C px 15 2.381891 1 C px
226 2.200413 13 H s 166 -2.153288 7 H s
Vector 143 Occ=0.000000D+00 E= 1.574899D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.083124 6 H s 175 -2.081393 8 H s
185 -2.084327 9 H s 195 2.083057 10 H s
215 2.081132 12 H s 235 -2.082642 14 H s
26 1.464018 1 C dxz 119 -1.327411 4 C dxx
148 1.327105 5 C dxx 153 -1.261951 5 C dzz
Vector 144 Occ=0.000000D+00 E= 1.596007D+00
MO Center= -5.7D-01, -8.0D-01, 1.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.713513 1 C s 138 -5.622906 5 C s
10 4.701210 1 C s 134 -4.538937 5 C s
55 2.527715 2 C dxz 26 2.442924 1 C dxz
176 -2.396460 8 H s 216 2.330291 12 H s
11 -2.120999 1 C px 175 -2.093062 8 H s
Vector 145 Occ=0.000000D+00 E= 1.596023D+00
MO Center= 3.8D-02, -3.4D-01, 9.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.555904 4 C s 105 5.322769 4 C s
138 -3.379343 5 C s 14 -3.139971 1 C s
134 -2.779886 5 C s 54 2.647082 2 C dxy
10 -2.584669 1 C s 196 -2.462503 10 H s
186 -2.442744 9 H s 25 2.428447 1 C dxy
Vector 146 Occ=0.000000D+00 E= 1.598809D+00
MO Center= -1.6D-01, -3.7D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.928855 2 C s 39 -11.419008 2 C s
80 -10.868330 3 Cl s 105 4.897354 4 C s
134 4.898165 5 C s 10 4.851955 1 C s
35 4.825023 2 C s 14 -4.375237 1 C s
53 4.341544 2 C dxx 109 -4.319663 4 C s
Vector 147 Occ=0.000000D+00 E= 1.668535D+00
MO Center= -2.3D-01, -4.9D-01, 4.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.115713 5 C s 14 -5.878161 1 C s
134 4.570582 5 C s 10 -3.783819 1 C s
130 3.192498 5 C s 40 -2.828095 2 C px
55 2.830031 2 C dxz 6 -2.635547 1 C s
121 2.443442 4 C dxz 225 -2.387148 13 H s
Vector 148 Occ=0.000000D+00 E= 1.668564D+00
MO Center= -2.3D-01, -5.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.529804 4 C s 105 4.824147 4 C s
14 -4.792686 1 C s 101 3.379355 4 C s
10 -3.095080 1 C s 42 -2.848266 2 C pz
54 -2.813879 2 C dxy 138 -2.656997 5 C s
205 -2.516720 11 H s 149 -2.474993 5 C dxy
Vector 149 Occ=0.000000D+00 E= 1.672770D+00
MO Center= -1.6D-01, -3.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.806052 2 C s 43 -5.348672 2 C s
14 5.193693 1 C s 138 5.173814 5 C s
109 5.126000 4 C s 80 -3.813118 3 Cl s
53 -3.578082 2 C dxx 35 -3.394837 2 C s
64 -3.286504 3 Cl s 58 -2.799559 2 C dzz
Vector 150 Occ=0.000000D+00 E= 1.713677D+00
MO Center= -1.8D-01, -4.0D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 31.244259 2 C s 35 -7.622364 2 C s
56 -6.037760 2 C dyy 58 -5.532204 2 C dzz
105 -5.163317 4 C s 10 -5.035392 1 C s
134 -5.048279 5 C s 53 -4.877327 2 C dxx
109 3.371982 4 C s 14 3.239432 1 C s
Vector 151 Occ=0.000000D+00 E= 1.715033D+00
MO Center= -5.4D-02, -5.0D-01, 8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.667183 4 C s 105 8.136374 4 C s
138 4.740671 5 C s 101 -4.620893 4 C s
134 -4.481249 5 C s 14 4.024391 1 C s
119 -3.921200 4 C dxx 10 -3.806148 1 C s
122 -3.675213 4 C dyy 153 2.861109 5 C dzz
Vector 152 Occ=0.000000D+00 E= 1.715116D+00
MO Center= -5.6D-01, -8.4D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -7.746515 1 C s 10 7.289978 1 C s
138 7.323521 5 C s 134 -6.888632 5 C s
6 -4.124655 1 C s 130 3.902190 5 C s
148 3.906755 5 C dxx 27 -3.829050 1 C dyy
29 -3.049332 1 C dzz 235 -2.887118 14 H s
Vector 153 Occ=0.000000D+00 E= 1.832908D+00
MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 17.304092 3 Cl s 39 -10.730170 2 C s
80 -8.134631 3 Cl s 93 -5.476827 3 Cl dyy
95 -5.404654 3 Cl dzz 90 -5.306007 3 Cl dxx
43 -4.568918 2 C s 14 3.567763 1 C s
109 3.563225 4 C s 138 3.566356 5 C s
Vector 154 Occ=0.000000D+00 E= 2.349524D+00
MO Center= 4.6D-01, 9.1D-01, -8.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.720264 5 C s 14 -2.116420 1 C s
109 -1.603343 4 C s 75 1.429756 3 Cl py
72 -1.247758 3 Cl py 45 1.174954 2 C py
74 -1.146237 3 Cl px 76 1.111881 3 Cl pz
71 1.000319 3 Cl px 73 -0.970334 3 Cl pz
Vector 155 Occ=0.000000D+00 E= 2.349530D+00
MO Center= 4.1D-01, 1.0D+00, -7.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.369641 4 C s 14 3.073841 1 C s
74 1.664286 3 Cl px 71 -1.452420 3 Cl px
44 1.368191 2 C px 76 1.314073 3 Cl pz
73 -1.146776 3 Cl pz 46 1.080112 2 C pz
77 -0.992474 3 Cl px 40 -0.800605 2 C px
Vector 156 Occ=0.000000D+00 E= 2.440366D+00
MO Center= 3.9D-01, 8.8D-01, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.601962 4 C s 14 5.316459 1 C s
105 -2.873659 4 C s 10 2.727494 1 C s
44 1.897595 2 C px 46 1.420847 2 C pz
101 1.005785 4 C s 6 -0.954650 1 C s
40 0.945723 2 C px 11 0.913108 1 C px
Vector 157 Occ=0.000000D+00 E= 2.440376D+00
MO Center= 4.0D-01, 8.6D-01, -7.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.304008 5 C s 14 -3.398841 1 C s
134 3.234495 5 C s 109 -2.905753 4 C s
10 -1.743835 1 C s 45 1.604261 2 C py
105 -1.490489 4 C s 46 1.288819 2 C pz
44 -1.213045 2 C px 130 -1.132194 5 C s
Vector 158 Occ=0.000000D+00 E= 2.531072D+00
MO Center= 4.2D-01, 9.3D-01, -7.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.639312 2 C s 80 -4.503165 3 Cl s
45 1.970654 2 C py 75 -1.690110 3 Cl py
41 -1.628821 2 C py 46 -1.611781 2 C pz
64 -1.420108 3 Cl s 76 1.378548 3 Cl pz
39 1.351976 2 C s 42 1.322706 2 C pz
Vector 159 Occ=0.000000D+00 E= 2.532515D+00
MO Center= 4.1D-01, 5.1D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.807775 2 C pz 41 1.541804 2 C py
130 1.349996 5 C s 101 -1.244898 4 C s
215 -1.182447 12 H s 185 1.119858 9 H s
46 1.023897 2 C pz 235 -1.010916 14 H s
195 0.901993 10 H s 45 0.879582 2 C py
Vector 160 Occ=0.000000D+00 E= 2.532523D+00
MO Center= 1.0D-01, 6.2D-01, -4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.236637 2 C px 6 1.498267 1 C s
44 1.275419 2 C px 175 -1.231595 8 H s
155 -1.203976 6 H s 85 -1.097466 3 Cl dxy
91 0.983087 3 Cl dxy 24 0.873034 1 C dxx
101 -0.839203 4 C s 195 0.842478 10 H s
Vector 161 Occ=0.000000D+00 E= 2.676376D+00
MO Center= -7.3D-02, -3.2D-01, 5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.230615 9 H s 195 -2.224268 10 H s
165 1.703014 7 H s 225 -1.687687 13 H s
10 1.634587 1 C s 44 -1.642486 2 C px
134 -1.620635 5 C s 215 1.502471 12 H s
175 -1.476981 8 H s 13 -1.120621 1 C pz
Vector 162 Occ=0.000000D+00 E= 2.676395D+00
MO Center= -3.1D-01, -5.1D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.151933 6 H s 235 2.140976 14 H s
205 1.958313 11 H s 105 1.880735 4 C s
175 -1.722615 8 H s 215 -1.700539 12 H s
46 1.558233 2 C pz 109 -1.231449 4 C s
12 -1.170841 1 C py 135 -1.153227 5 C px
Vector 163 Occ=0.000000D+00 E= 2.746712D+00
MO Center= 9.1D-02, 2.0D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.240993 2 C s 64 -4.027912 3 Cl s
80 -3.163512 3 Cl s 43 2.030542 2 C s
41 1.678905 2 C py 94 1.387099 3 Cl dyz
42 -1.369336 2 C pz 57 -1.316009 2 C dyz
75 1.077871 3 Cl py 63 1.012750 3 Cl s
Vector 164 Occ=0.000000D+00 E= 2.795235D+00
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.198318 2 C s 64 -7.020556 3 Cl s
39 -3.225268 2 C s 14 -2.825779 1 C s
109 -2.826918 4 C s 138 -2.827265 5 C s
41 1.940909 2 C py 63 1.813229 3 Cl s
165 1.790160 7 H s 205 1.788604 11 H s
Vector 165 Occ=0.000000D+00 E= 2.869621D+00
MO Center= -1.7D-01, -4.5D-01, 6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.943675 5 C s 14 -3.893155 1 C s
155 -2.071786 6 H s 235 1.993976 14 H s
185 -1.521670 9 H s 134 -1.451071 5 C s
215 1.235248 12 H s 10 1.142914 1 C s
109 -1.051708 4 C s 12 1.037875 1 C py
Vector 166 Occ=0.000000D+00 E= 2.869642D+00
MO Center= -1.1D-01, -1.6D-01, 4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.102262 4 C s 14 -3.460223 1 C s
175 -2.029351 8 H s 195 1.908627 10 H s
215 -1.677754 12 H s 138 -1.639750 5 C s
105 -1.499548 4 C s 185 1.423770 9 H s
13 -1.035926 1 C pz 10 1.016573 1 C s
Vector 167 Occ=0.000000D+00 E= 2.904913D+00
MO Center= -2.1D-01, -4.6D-01, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -2.209458 10 H s 175 2.198166 8 H s
185 2.181050 9 H s 215 -2.160037 12 H s
155 -2.110687 6 H s 106 2.097045 4 C px
235 2.105151 14 H s 13 2.010117 1 C pz
135 -2.019124 5 C px 110 -1.621489 4 C px
Vector 168 Occ=0.000000D+00 E= 2.905696D+00
MO Center= 3.3D-02, -3.5D-01, 3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.989222 4 C s 138 -2.548800 5 C s
205 2.196940 11 H s 42 1.960790 2 C pz
225 -1.869876 13 H s 105 -1.760307 4 C s
107 1.563974 4 C py 134 1.501574 5 C s
41 1.454556 2 C py 137 1.345429 5 C pz
Vector 169 Occ=0.000000D+00 E= 2.905713D+00
MO Center= -3.4D-01, -3.3D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.201727 1 C s 165 2.349257 7 H s
40 -2.296833 2 C px 138 -1.975898 5 C s
10 -1.884450 1 C s 12 1.543097 1 C py
225 -1.451566 13 H s 44 1.354418 2 C px
235 1.271422 14 H s 109 -1.203757 4 C s
Vector 170 Occ=0.000000D+00 E= 2.908436D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.725081 2 C s 14 -4.043445 1 C s
109 -4.050914 4 C s 138 -4.050477 5 C s
165 -2.457410 7 H s 205 -2.464353 11 H s
225 -2.463135 13 H s 64 -2.283081 3 Cl s
10 1.699415 1 C s 105 1.704752 4 C s
Vector 171 Occ=0.000000D+00 E= 3.129622D+00
MO Center= -2.7D-01, -6.0D-01, 5.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.797913 5 C s 10 -4.265172 1 C s
138 -3.064634 5 C s 225 -3.063077 13 H s
14 2.723578 1 C s 165 2.723565 7 H s
195 1.842508 10 H s 175 1.761043 8 H s
40 -1.690337 2 C px 185 -1.660263 9 H s
Vector 172 Occ=0.000000D+00 E= 3.129638D+00
MO Center= -2.9D-01, -6.4D-01, 4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.232568 4 C s 109 -3.342275 4 C s
205 -3.341055 11 H s 10 -3.078681 1 C s
134 -2.156533 5 C s 235 1.977571 14 H s
14 1.965142 1 C s 155 1.957004 6 H s
165 1.964099 7 H s 42 -1.662369 2 C pz
Vector 173 Occ=0.000000D+00 E= 3.183536D+00
MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.994723 2 C s 64 2.432127 3 Cl s
80 -1.969049 3 Cl s 155 1.612420 6 H s
175 1.616299 8 H s 185 1.615930 9 H s
195 1.617498 10 H s 215 1.615224 12 H s
235 1.612180 14 H s 10 -1.533949 1 C s
Vector 174 Occ=0.000000D+00 E= 3.190753D+00
MO Center= -5.0D-01, -5.9D-01, 2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.327517 12 H s 185 1.225027 9 H s
40 1.206145 2 C px 175 -1.075017 8 H s
10 1.053367 1 C s 14 -0.950596 1 C s
165 0.903143 7 H s 28 0.878011 1 C dyz
152 -0.814920 5 C dyz 195 -0.798983 10 H s
Vector 175 Occ=0.000000D+00 E= 3.190759D+00
MO Center= -1.3D-02, -5.3D-01, 6.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.328486 14 H s 155 1.228320 6 H s
195 -1.069280 10 H s 42 -1.063055 2 C pz
105 1.052490 4 C s 109 -0.950623 4 C s
123 0.944387 4 C dyz 205 0.904580 11 H s
175 -0.792145 8 H s 134 -0.770234 5 C s
Vector 176 Occ=0.000000D+00 E= 3.269467D+00
MO Center= -2.6D-01, -5.6D-01, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.038980 6 H s 175 -1.040682 8 H s
185 -1.040795 9 H s 195 1.040632 10 H s
215 1.039866 12 H s 235 -1.039264 14 H s
153 -0.813795 5 C dzz 119 -0.808224 4 C dxx
148 0.807706 5 C dxx 27 -0.766918 1 C dyy
Vector 177 Occ=0.000000D+00 E= 3.354350D+00
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.006082 2 C s 14 -1.872009 1 C s
109 -1.870571 4 C s 138 -1.871282 5 C s
10 -1.786527 1 C s 105 -1.789319 4 C s
134 -1.787092 5 C s 64 1.677537 3 Cl s
35 1.377462 2 C s 155 1.179429 6 H s
Vector 178 Occ=0.000000D+00 E= 3.404770D+00
MO Center= 1.5D-01, -5.1D-01, 8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.231407 4 C s 134 -5.432400 5 C s
42 -3.542289 2 C pz 108 -3.306092 4 C pz
10 -2.801250 1 C s 41 -2.252846 2 C py
136 -2.043122 5 C py 109 1.836849 4 C s
101 -1.824498 4 C s 122 -1.531486 4 C dyy
Vector 179 Occ=0.000000D+00 E= 3.404788D+00
MO Center= -7.1D-01, -7.4D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.889891 1 C s 134 -6.370413 5 C s
40 3.931338 2 C px 11 3.476876 1 C px
136 -2.379301 5 C py 41 -2.012767 2 C py
14 1.761860 1 C s 6 -1.746984 1 C s
105 -1.518294 4 C s 27 -1.483491 1 C dyy
Vector 180 Occ=0.000000D+00 E= 3.434283D+00
MO Center= -2.6D-02, -6.0D-01, 5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 2.662066 10 H s 185 2.577519 9 H s
235 -2.459567 14 H s 215 -2.349854 12 H s
101 -2.282101 4 C s 205 2.203013 11 H s
130 2.096040 5 C s 225 -2.021624 13 H s
119 -1.491066 4 C dxx 122 -1.444273 4 C dyy
Vector 181 Occ=0.000000D+00 E= 3.434303D+00
MO Center= -4.9D-01, -5.2D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.894206 6 H s 175 2.907836 8 H s
6 -2.528190 1 C s 165 2.439390 7 H s
29 -1.787670 1 C dzz 215 -1.718185 12 H s
27 -1.648070 1 C dyy 235 -1.558403 14 H s
7 1.497899 1 C px 130 1.428513 5 C s
Vector 182 Occ=0.000000D+00 E= 3.488682D+00
MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.781476 6 H s 175 -1.782447 8 H s
185 -1.781964 9 H s 195 1.781893 10 H s
215 1.782342 12 H s 235 -1.781913 14 H s
106 -1.456858 4 C px 135 1.457530 5 C px
13 -1.382023 1 C pz 102 -1.346617 4 C px
Vector 183 Occ=0.000000D+00 E= 3.511414D+00
MO Center= -5.7D-01, -5.3D-01, 5.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.278123 1 C s 165 -2.699721 7 H s
109 -2.547302 4 C s 40 -1.948158 2 C px
44 1.798935 2 C px 138 -1.731451 5 C s
205 1.608019 11 H s 12 -1.530848 1 C py
166 -1.439141 7 H s 8 -1.427633 1 C py
Vector 184 Occ=0.000000D+00 E= 3.511443D+00
MO Center= -1.6D-02, -7.6D-01, 5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.943047 5 C s 109 -3.466863 4 C s
225 -2.486755 13 H s 205 2.189583 11 H s
107 1.751421 4 C py 137 1.559782 5 C pz
42 -1.550373 2 C pz 46 1.432501 2 C pz
103 1.418901 4 C py 41 -1.366816 2 C py
Vector 185 Occ=0.000000D+00 E= 3.522531D+00
MO Center= -2.0D-01, -4.5D-01, 3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.952752 2 C s 43 4.260492 2 C s
14 -2.646931 1 C s 109 -2.649344 4 C s
10 -2.633252 1 C s 105 -2.636567 4 C s
134 -2.632753 5 C s 138 -2.642360 5 C s
41 2.119679 2 C py 42 -1.729155 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.549159D+00
MO Center= -2.8D-01, -5.9D-01, 4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.015398 2 C px 10 1.953282 1 C s
105 -1.712629 4 C s 185 1.265273 9 H s
155 -1.215134 6 H s 42 1.172525 2 C pz
165 -0.962272 7 H s 6 0.950764 1 C s
215 0.924460 12 H s 120 -0.918616 4 C dxy
Vector 187 Occ=0.000000D+00 E= 3.549172D+00
MO Center= -2.6D-01, -6.0D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.115957 5 C s 41 1.589511 2 C py
42 1.463186 2 C pz 105 -1.269225 4 C s
195 1.234615 10 H s 175 1.137551 8 H s
235 -1.055415 14 H s 150 -1.045975 5 C dxz
225 -1.042242 13 H s 130 1.029559 5 C s
Vector 188 Occ=0.000000D+00 E= 3.559979D+00
MO Center= -2.6D-01, -5.7D-01, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.587459 2 C s 39 8.052170 2 C s
80 -4.886970 3 Cl s 10 -3.542836 1 C s
105 -3.540112 4 C s 134 -3.543894 5 C s
14 -2.924089 1 C s 109 -2.923944 4 C s
138 -2.925548 5 C s 11 -2.291681 1 C px
Vector 189 Occ=0.000000D+00 E= 3.599918D+00
MO Center= -2.5D-01, -5.2D-01, 2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.148608 4 C s 205 1.779703 11 H s
14 -1.763149 1 C s 46 -1.560358 2 C pz
135 -1.567986 5 C px 101 -1.479049 4 C s
42 1.453624 2 C pz 12 -1.399305 1 C py
138 -1.386105 5 C s 235 1.355049 14 H s
Vector 190 Occ=0.000000D+00 E= 3.599943D+00
MO Center= -1.7D-01, -4.1D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.835464 5 C s 14 2.616528 1 C s
44 1.603554 2 C px 225 -1.602909 13 H s
106 1.522756 4 C px 40 -1.493854 2 C px
165 1.479917 7 H s 133 1.387862 5 C pz
195 -1.357123 10 H s 9 -1.346878 1 C pz
Vector 191 Occ=0.000000D+00 E= 3.669571D+00
MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.659596 2 C s 43 -2.918133 2 C s
35 -2.192611 2 C s 165 -1.907311 7 H s
205 -1.908584 11 H s 225 -1.907626 13 H s
53 -1.736874 2 C dxx 57 -1.590511 2 C dyz
58 -1.290755 2 C dzz 103 -1.268818 4 C py
Vector 192 Occ=0.000000D+00 E= 3.690314D+00
MO Center= -2.7D-01, -5.9D-01, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.401566 1 C dxz 25 1.137698 1 C dxy
102 -1.124206 4 C px 131 1.118824 5 C px
9 -1.066825 1 C pz 121 -1.007638 4 C dxz
123 0.970331 4 C dyz 149 -0.945770 5 C dxy
8 -0.864465 1 C py 175 -0.831620 8 H s
Vector 193 Occ=0.000000D+00 E= 3.693371D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.001596 2 C s 35 2.862063 2 C s
39 -2.464677 2 C s 53 2.230827 2 C dxx
165 -2.072579 7 H s 205 -2.071551 11 H s
225 -2.074268 13 H s 57 1.942696 2 C dyz
132 -1.951429 5 C py 104 1.835862 4 C pz
Vector 194 Occ=0.000000D+00 E= 3.720258D+00
MO Center= -1.9D-01, -4.4D-01, 4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 2.939211 10 H s 185 2.914608 9 H s
105 -2.540595 4 C s 123 -1.919855 4 C dyz
175 -1.795790 8 H s 215 -1.555447 12 H s
119 -1.454764 4 C dxx 10 1.380170 1 C s
26 1.380633 1 C dxz 155 -1.384407 6 H s
Vector 195 Occ=0.000000D+00 E= 3.720336D+00
MO Center= -2.3D-01, -4.8D-01, 3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -2.720129 14 H s 155 2.594794 6 H s
215 -2.493033 12 H s 175 2.328288 8 H s
134 2.262399 5 C s 10 -2.136379 1 C s
25 1.619926 1 C dxy 148 1.404678 5 C dxx
28 -1.397609 1 C dyz 8 -1.218512 1 C py
Vector 196 Occ=0.000000D+00 E= 3.736906D+00
MO Center= -2.2D-01, -4.5D-01, 3.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.672860 7 H s 6 -1.967754 1 C s
57 -1.974503 2 C dyz 235 -1.654005 14 H s
195 -1.634554 10 H s 54 -1.366412 2 C dxy
225 -1.371724 13 H s 10 -1.337608 1 C s
205 -1.299683 11 H s 123 -1.235022 4 C dyz
Vector 197 Occ=0.000000D+00 E= 3.736925D+00
MO Center= -2.0D-01, -4.6D-01, 3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.458420 2 C dxz 205 2.335125 11 H s
225 -2.293205 13 H s 54 2.043862 2 C dxy
101 -1.718827 4 C s 130 1.689962 5 C s
215 -1.656237 12 H s 185 1.640172 9 H s
151 1.399511 5 C dyy 124 -1.360624 4 C dzz
Vector 198 Occ=0.000000D+00 E= 3.787480D+00
MO Center= 1.0D-01, -7.4D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.777368 2 C dxx 6 1.641342 1 C s
215 1.553704 12 H s 58 1.388433 2 C dzz
185 1.354433 9 H s 235 -1.356808 14 H s
122 -1.326289 4 C dyy 101 -1.281520 4 C s
135 1.187117 5 C px 27 1.130732 1 C dyy
Vector 199 Occ=0.000000D+00 E= 3.787492D+00
MO Center= -5.5D-01, -2.5D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.686058 5 C s 55 1.654430 2 C dxz
175 1.561185 8 H s 54 1.474574 2 C dxy
56 -1.443459 2 C dyy 195 1.427217 10 H s
29 -1.294700 1 C dzz 155 -1.270901 6 H s
101 -1.157128 4 C s 119 -1.124084 4 C dxx
Vector 200 Occ=0.000000D+00 E= 3.844698D+00
MO Center= -4.7D-01, -9.6D-01, 3.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.807642 8 H s 215 1.798183 12 H s
105 1.510929 4 C s 26 -1.143835 1 C dxz
9 1.130101 1 C pz 205 -1.111474 11 H s
195 -1.083464 10 H s 153 -1.062208 5 C dzz
133 1.039148 5 C pz 42 0.993032 2 C pz
Vector 201 Occ=0.000000D+00 E= 3.844729D+00
MO Center= -2.3D-01, -5.8D-01, 9.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.664968 6 H s 185 1.617578 9 H s
235 -1.514382 14 H s 195 -1.450315 10 H s
134 1.376193 5 C s 10 -1.243038 1 C s
102 1.176574 4 C px 25 1.064830 1 C dxy
40 1.014091 2 C px 225 -1.012399 13 H s
Vector 202 Occ=0.000000D+00 E= 3.903902D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.576244 1 C dxz 149 -0.536578 5 C dxy
121 -0.533647 4 C dxz 25 0.470543 1 C dxy
110 -0.446867 4 C px 139 0.446893 5 C px
17 -0.424092 1 C pz 152 -0.407384 5 C dyz
157 0.401877 6 H s 177 -0.401956 8 H s
Vector 203 Occ=0.000000D+00 E= 3.983117D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.841344 2 C s 80 3.666615 3 Cl s
45 -2.158168 2 C py 41 -1.935860 2 C py
57 1.785662 2 C dyz 46 1.761545 2 C pz
42 1.579180 2 C pz 10 -1.361979 1 C s
35 -1.364583 2 C s 105 -1.363277 4 C s
Vector 204 Occ=0.000000D+00 E= 4.009373D+00
MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.807915 4 C px 135 -0.808675 5 C px
26 0.780430 1 C dxz 13 0.765788 1 C pz
25 0.637525 1 C dxy 12 0.626087 1 C py
121 -0.614843 4 C dxz 149 -0.594009 5 C dxy
137 -0.562745 5 C pz 123 0.538255 4 C dyz
Vector 205 Occ=0.000000D+00 E= 4.026187D+00
MO Center= -3.3D-01, -5.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.165958 4 C s 138 -4.427498 5 C s
14 -2.741657 1 C s 46 -2.343398 2 C pz
105 1.964929 4 C s 45 -1.434096 2 C py
112 -1.289236 4 C pz 134 -1.214919 5 C s
44 -1.051471 2 C px 185 -1.042801 9 H s
Vector 206 Occ=0.000000D+00 E= 4.026227D+00
MO Center= -1.1D-01, -4.3D-01, 5.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.693953 1 C s 138 -5.720282 5 C s
44 2.567617 2 C px 10 1.837093 1 C s
134 -1.569273 5 C s 45 -1.407827 2 C py
15 1.367912 1 C px 7 -0.991556 1 C px
40 0.976721 2 C px 166 -0.978555 7 H s
Vector 207 Occ=0.000000D+00 E= 4.038091D+00
MO Center= 2.1D-02, -6.3D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.311151 4 C s 107 -0.920170 4 C py
134 -0.750815 5 C s 205 -0.721373 11 H s
175 0.705716 8 H s 215 0.688421 12 H s
106 -0.672660 4 C px 213 0.669433 11 H pz
46 -0.639434 2 C pz 26 -0.600350 1 C dxz
Vector 208 Occ=0.000000D+00 E= 4.038108D+00
MO Center= -7.9D-01, -1.1D+00, 1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.189227 1 C s 134 -1.081941 5 C s
137 -0.838577 5 C pz 44 0.686950 2 C px
195 0.681082 10 H s 12 -0.671126 1 C py
171 -0.664554 7 H px 165 -0.653721 7 H s
13 0.644430 1 C pz 185 -0.639847 9 H s
Vector 209 Occ=0.000000D+00 E= 4.106005D+00
MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.835704 2 C s 80 -3.254063 3 Cl s
57 -1.352937 2 C dyz 137 -1.021229 5 C pz
107 0.986310 4 C py 12 0.831786 1 C py
64 0.834184 3 Cl s 51 0.821695 2 C dyz
35 0.800819 2 C s 56 0.794940 2 C dyy
Vector 210 Occ=0.000000D+00 E= 4.113919D+00
MO Center= -1.9D-01, -4.8D-01, 5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.942280 5 C s 14 1.851771 1 C s
136 1.447230 5 C py 11 -1.405555 1 C px
134 1.402264 5 C s 10 -1.335443 1 C s
40 -1.019014 2 C px 226 0.840378 13 H s
166 -0.801599 7 H s 130 -0.775871 5 C s
Vector 211 Occ=0.000000D+00 E= 4.113963D+00
MO Center= -3.2D-01, -6.3D-01, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.191737 4 C s 108 1.638316 4 C pz
105 -1.580523 4 C s 14 -1.174622 1 C s
138 -1.016227 5 C s 42 0.982118 2 C pz
206 -0.948204 11 H s 11 0.893135 1 C px
101 0.873918 4 C s 10 0.848102 1 C s
Vector 212 Occ=0.000000D+00 E= 4.164805D+00
MO Center= -4.8D-01, -1.0D+00, 8.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.084058 4 C px 135 -1.086098 5 C px
13 1.029407 1 C pz 12 0.841862 1 C py
137 -0.755233 5 C pz 107 -0.716058 4 C py
211 -0.577181 11 H px 231 0.577762 13 H px
173 -0.548702 7 H pz 208 0.499653 11 H px
Vector 213 Occ=0.000000D+00 E= 4.168609D+00
MO Center= -2.5D-01, -5.7D-01, 6.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.828682 5 C s 134 1.662836 5 C s
44 -1.634327 2 C px 14 -1.624526 1 C s
10 -1.476375 1 C s 45 1.238855 2 C py
135 -0.945601 5 C px 12 0.901634 1 C py
55 -0.845322 2 C dxz 106 -0.743537 4 C px
Vector 214 Occ=0.000000D+00 E= 4.168638D+00
MO Center= -3.5D-01, -7.4D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.993616 4 C s 105 1.813127 4 C s
46 -1.608618 2 C pz 44 -1.181539 2 C px
14 -1.174474 1 C s 10 -1.067063 1 C s
13 -0.941284 1 C pz 137 -0.891743 5 C pz
54 0.882764 2 C dxy 138 -0.818404 5 C s
Vector 215 Occ=0.000000D+00 E= 4.186406D+00
MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.117165 3 Cl s 45 -1.672919 2 C py
80 1.587744 3 Cl s 46 1.362045 2 C pz
57 -0.984089 2 C dyz 28 0.975334 1 C dyz
150 0.932336 5 C dxz 90 -0.921763 3 Cl dxx
120 -0.909110 4 C dxy 95 -0.871975 3 Cl dzz
Vector 216 Occ=0.000000D+00 E= 4.198052D+00
MO Center= -3.8D-01, -8.1D-01, 7.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.162241 5 C s 14 -1.016128 1 C s
137 0.899633 5 C pz 13 -0.747942 1 C pz
55 0.725859 2 C dxz 26 0.657639 1 C dxz
225 -0.645182 13 H s 12 0.634365 1 C py
243 -0.577103 14 H pz 165 0.564588 7 H s
Vector 217 Occ=0.000000D+00 E= 4.198068D+00
MO Center= -1.2D-01, -3.1D-01, 8.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.255802 4 C s 107 -1.008356 4 C py
14 -0.754074 1 C s 54 -0.741292 2 C dxy
12 0.706594 1 C py 205 -0.699121 11 H s
202 0.650027 10 H py 25 -0.645195 1 C dxy
199 -0.609758 10 H py 106 -0.538916 4 C px
Vector 218 Occ=0.000000D+00 E= 4.314793D+00
MO Center= 2.6D-01, -4.9D-01, 1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.119479 4 C s 105 3.775954 4 C s
138 -2.717337 5 C s 134 -2.491230 5 C s
14 -1.401439 1 C s 10 -1.285118 1 C s
42 1.273616 2 C pz 215 1.232852 12 H s
185 -1.184255 9 H s 206 -1.142953 11 H s
Vector 219 Occ=0.000000D+00 E= 4.314804D+00
MO Center= -8.4D-01, -7.9D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.948136 1 C s 10 3.618181 1 C s
138 -3.188336 5 C s 134 -2.921817 5 C s
40 -1.413432 2 C px 235 1.274247 14 H s
155 -1.247806 6 H s 7 -1.187744 1 C px
166 -1.095579 7 H s 11 1.024693 1 C px
Vector 220 Occ=0.000000D+00 E= 4.393565D+00
MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.067158 2 C s 39 6.017148 2 C s
64 -3.647658 3 Cl s 80 -3.239324 3 Cl s
14 -2.625130 1 C s 109 -2.623856 4 C s
138 -2.624452 5 C s 35 -2.045400 2 C s
41 -1.433888 2 C py 42 1.169532 2 C pz
Vector 221 Occ=0.000000D+00 E= 4.506333D+00
MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.907029 3 Cl s 43 3.709203 2 C s
39 2.899530 2 C s 14 1.956770 1 C s
109 1.957661 4 C s 138 1.956530 5 C s
156 -1.106366 6 H s 176 -1.106493 8 H s
186 -1.106535 9 H s 196 -1.106573 10 H s
Vector 222 Occ=0.000000D+00 E= 4.619131D+00
MO Center= 4.5D-01, 1.0D+00, -8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.160194 3 Cl s 63 6.868568 3 Cl s
43 -4.441743 2 C s 90 -4.331839 3 Cl dxx
93 -4.321663 3 Cl dyy 95 -4.326009 3 Cl dzz
62 -3.759443 3 Cl s 80 -3.726636 3 Cl s
84 -3.208853 3 Cl dxx 87 -3.189049 3 Cl dyy
Vector 223 Occ=0.000000D+00 E= 4.757830D+00
MO Center= 2.8D-01, -8.6D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.941438 5 C s 109 -2.467315 4 C s
130 1.355039 5 C s 38 1.140647 2 C pz
101 -1.137160 4 C s 132 1.115235 5 C py
42 1.098700 2 C pz 151 1.079049 5 C dyy
37 1.030428 2 C py 104 1.004703 4 C pz
Vector 224 Occ=0.000000D+00 E= 4.757873D+00
MO Center= -8.2D-01, -3.2D-01, 5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.122905 1 C s 109 -1.970314 4 C s
36 1.447583 2 C px 6 1.438934 1 C s
40 1.394480 2 C px 7 1.384464 1 C px
24 1.154570 1 C dxx 138 -1.151585 5 C s
27 0.996181 1 C dyy 101 -0.907970 4 C s
Vector 225 Occ=0.000000D+00 E= 5.041935D+00
MO Center= -9.9D-01, -3.6D-01, 9.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.927440 1 C dyz 8 0.843300 1 C py
103 -0.765147 4 C py 165 0.746513 7 H s
117 -0.717400 4 C dyz 19 -0.616239 1 C dxy
166 -0.598433 7 H s 205 -0.582367 11 H s
9 -0.579012 1 C pz 169 0.553504 7 H py
Vector 226 Occ=0.000000D+00 E= 5.041952D+00
MO Center= 2.4D-01, -1.3D+00, 4.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.775916 5 C pz 225 -0.767409 13 H s
146 -0.729612 5 C dyz 229 -0.621398 13 H py
226 0.615040 13 H s 117 0.575662 4 C dyz
131 -0.562468 5 C px 205 0.525647 11 H s
102 0.519097 4 C px 138 -0.519638 5 C s
Vector 227 Occ=0.000000D+00 E= 5.051540D+00
MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.528497 4 C px 131 -0.528055 5 C px
198 0.517293 10 H px 238 -0.516997 14 H px
9 0.501608 1 C pz 180 0.483313 8 H pz
220 -0.481743 12 H pz 20 -0.459893 1 C dxz
113 0.459596 4 C dxx 142 -0.459348 5 C dxx
Vector 228 Occ=0.000000D+00 E= 5.151172D+00
MO Center= -7.3D-01, 1.7D-01, 7.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.493319 5 C s 109 -1.428260 4 C s
55 -1.152804 2 C dxz 14 -1.064243 1 C s
175 -1.043574 8 H s 195 -1.022859 10 H s
45 0.978837 2 C py 9 -0.962982 1 C pz
130 -0.957377 5 C s 46 0.878006 2 C pz
Vector 229 Occ=0.000000D+00 E= 5.151183D+00
MO Center= 3.5D-01, -1.0D+00, -7.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.264593 1 C s 109 -2.053781 4 C s
44 1.224842 2 C px 131 -1.168356 5 C px
215 -0.989846 12 H s 235 0.920841 14 H s
185 -0.886810 9 H s 6 -0.869515 1 C s
53 0.819789 2 C dxx 133 -0.793304 5 C pz
Vector 230 Occ=0.000000D+00 E= 5.194108D+00
MO Center= -4.0D-01, -8.7D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.809171 3 Cl s 57 -1.564371 2 C dyz
64 -1.143114 3 Cl s 39 -0.995238 2 C s
165 0.961377 7 H s 205 0.960752 11 H s
225 0.961489 13 H s 28 0.951290 1 C dyz
103 0.933209 4 C py 8 0.895853 1 C py
Vector 231 Occ=0.000000D+00 E= 8.817245D+00
MO Center= -2.1D-01, -1.5D-01, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.314709 4 C s 101 5.002493 4 C s
10 -4.355169 1 C s 6 -3.452541 1 C s
113 -2.558804 4 C dxx 116 -2.569212 4 C dyy
118 -2.542222 4 C dzz 119 -2.267325 4 C dxx
122 -2.189818 4 C dyy 124 -2.163595 4 C dzz
Vector 232 Occ=0.000000D+00 E= 8.817248D+00
MO Center= -3.4D-01, -1.0D+00, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.160824 5 C s 130 4.881127 5 C s
10 -4.773171 1 C s 6 -3.783094 1 C s
142 -2.495669 5 C dxx 147 -2.503419 5 C dzz
145 -2.484908 5 C dyy 148 -2.224429 5 C dxx
153 -2.125278 5 C dzz 151 -2.110167 5 C dyy
Vector 233 Occ=0.000000D+00 E= 8.837850D+00
MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.443878 2 C s 43 -8.318973 2 C s
35 4.938483 2 C s 56 -3.062555 2 C dyy
58 -3.037016 2 C dzz 53 -3.001905 2 C dxx
10 -2.952790 1 C s 47 -2.959509 2 C dxx
50 -2.963507 2 C dyy 52 -2.961879 2 C dzz
Vector 234 Occ=0.000000D+00 E= 8.870016D+00
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.492587 2 C s 39 -5.786858 2 C s
6 -3.811720 1 C s 101 -3.813673 4 C s
130 -3.813466 5 C s 10 -2.941172 1 C s
105 -2.943588 4 C s 134 -2.943598 5 C s
14 -2.609208 1 C s 109 -2.609646 4 C s
Vector 235 Occ=0.000000D+00 E= 1.437576D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.356817 3 Cl s 63 4.874333 3 Cl s
61 -3.142826 3 Cl s 43 -2.832865 2 C s
84 -2.642137 3 Cl dxx 87 -2.644134 3 Cl dyy
89 -2.643288 3 Cl dzz 90 -2.115806 3 Cl dxx
93 -2.104008 3 Cl dyy 95 -2.109003 3 Cl dzz
Vector 236 Occ=0.000000D+00 E= 2.614658D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.491218 3 Cl px 65 2.473828 3 Cl px
69 -2.102568 3 Cl py 66 -2.087892 3 Cl py
71 -1.792113 3 Cl px 72 1.512529 3 Cl py
70 -1.184209 3 Cl pz 67 -1.175943 3 Cl pz
138 -1.080912 5 C s 74 1.003757 3 Cl px
Vector 237 Occ=0.000000D+00 E= 2.614664D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.520998 3 Cl pz 67 2.503403 3 Cl pz
68 2.118104 3 Cl px 65 2.103320 3 Cl px
73 -1.813544 3 Cl pz 71 -1.523711 3 Cl px
109 -1.128378 4 C s 69 1.089747 3 Cl py
66 1.082141 3 Cl py 76 1.015773 3 Cl pz
Vector 238 Occ=0.000000D+00 E= 2.742501D+01
MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.632277 3 Cl py 69 2.620100 3 Cl py
67 -2.146958 3 Cl pz 70 -2.137026 3 Cl pz
72 -2.085105 3 Cl py 39 2.022168 2 C s
43 -1.723177 2 C s 73 1.700669 3 Cl pz
75 1.613232 3 Cl py 80 1.552292 3 Cl s
Vector 239 Occ=0.000000D+00 E= 3.530137D+01
MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.947865 2 C s 43 -8.845541 2 C s
6 3.393543 1 C s 101 3.395698 4 C s
130 3.392282 5 C s 14 3.092411 1 C s
109 3.092775 4 C s 138 3.092215 5 C s
53 -2.838517 2 C dxx 56 -2.822616 2 C dyy
Vector 240 Occ=0.000000D+00 E= 3.538095D+01
MO Center= -1.4D-01, -1.1D+00, -3.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.466513 5 C s 10 -4.795420 1 C s
130 4.482289 5 C s 126 -3.661579 5 C s
6 -2.877652 1 C s 105 -2.670240 4 C s
148 -2.478415 5 C dxx 151 -2.372605 5 C dyy
153 -2.368203 5 C dzz 2 2.351093 1 C s
Vector 241 Occ=0.000000D+00 E= 3.538106D+01
MO Center= -4.1D-01, -1.1D-01, 1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.079889 4 C s 10 -5.852432 1 C s
101 4.248530 4 C s 6 -3.513654 1 C s
97 -3.471037 4 C s 2 2.870154 1 C s
119 -2.390439 4 C dxx 124 -2.262101 4 C dzz
122 -2.191668 4 C dyy 116 -2.132813 4 C dyy
Vector 242 Occ=0.000000D+00 E= 3.578721D+01
MO Center= -1.8D-01, -3.9D-01, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.964379 2 C s 43 -8.794406 2 C s
10 -4.600524 1 C s 105 -4.598118 4 C s
134 -4.600324 5 C s 31 -3.780256 2 C s
35 3.648806 2 C s 56 -3.100635 2 C dyy
58 -3.039359 2 C dzz 53 -2.955483 2 C dxx
Vector 243 Occ=0.000000D+00 E= 2.211506D+02
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979147 3 Cl s 61 -1.766761 3 Cl s
59 -1.555304 3 Cl s 64 1.209606 3 Cl s
63 1.087315 3 Cl s 62 0.775314 3 Cl s
43 -0.665140 2 C s 84 -0.624939 3 Cl dxx
87 -0.625357 3 Cl dyy 89 -0.625180 3 Cl dzz
center of mass
--------------
x = 0.06723312 y = 0.14735672 z = -0.12018541
moments of inertia (a.u.)
------------------
586.548576447081 -51.408000164414 41.909119353509
-51.408000164414 497.349788572432 91.870384424715
41.909119353509 91.870384424715 535.066759330153
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.322239 -0.161120 -0.161120 0.000000
1 0 1 0 -0.706254 -0.353127 -0.353127 -0.000000
1 0 0 1 0.576057 0.288028 0.288028 0.000000
2 2 0 0 -29.678211 -85.420355 -85.420355 141.162498
2 1 1 0 -0.430036 -11.677974 -11.677974 22.925913
2 1 0 1 0.350936 9.518308 9.518308 -18.685680
2 0 2 0 -30.424984 -105.681588 -105.681588 180.938191
2 0 1 1 0.769070 20.867025 20.867025 -40.964981
2 0 0 2 -30.109444 -97.113724 -97.113724 164.118003
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 243
number of shells: 113
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 15.0 434
Grid pruning is: on
Number of quadrature shells: 689
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=b3lyp formula=C4Cl1H9 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111633 -0.416440 0.339482 0.000028 -0.000031 0.000015
2 C -0.236209 -0.517612 0.422223 -0.000032 0.000012 -0.000038
3 Cl 0.941051 2.062523 -1.682240 0.000026 0.000035 -0.000027
4 C 0.784015 0.024284 3.058709 -0.000010 -0.000003 0.000009
5 C 0.783843 -2.991458 -0.638455 -0.000004 0.000001 0.000031
6 H -3.810911 1.396134 1.015599 -0.000016 0.000008 0.000008
7 H -3.880413 -1.901347 1.550711 -0.000019 -0.000004 0.000003
8 H -3.810427 -0.714830 -1.572084 0.000001 -0.000002 -0.000012
9 H 0.114445 1.840231 3.755413 0.000004 0.000008 0.000002
10 H 2.840981 0.037825 3.070918 0.000012 0.000003 0.000015
11 H 0.136910 -1.446836 4.354904 0.000003 -0.000009 0.000004
12 H 0.113942 -3.309102 -2.557257 -0.000010 -0.000001 -0.000017
13 H 0.136706 -4.556692 0.542332 0.000002 -0.000020 -0.000003
14 H 2.840802 -3.000918 -0.654210 0.000014 0.000001 0.000009
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.47 |
----------------------------------------
| WALL | 0.01 | 0.47 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -618.14750782 0.0D+00 0.00005 0.00001 0.00000 0.00000 9.7
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 1.52318 0.00000
2 Stretch 1 6 1.08856 0.00002
3 Stretch 1 7 1.09260 0.00001
4 Stretch 1 8 1.08854 0.00001
5 Stretch 2 3 1.86881 0.00005
6 Stretch 2 4 1.52322 0.00003
7 Stretch 2 5 1.52321 0.00001
8 Stretch 4 9 1.08854 0.00001
9 Stretch 4 10 1.08854 0.00001
10 Stretch 4 11 1.09260 0.00001
11 Stretch 5 12 1.08855 0.00002
12 Stretch 5 13 1.09259 0.00001
13 Stretch 5 14 1.08854 0.00001
14 Bend 1 2 3 106.87007 0.00001
15 Bend 1 2 4 111.94891 0.00000
16 Bend 1 2 5 111.93940 -0.00000
17 Bend 2 1 6 111.16842 0.00001
18 Bend 2 1 7 109.25763 0.00001
19 Bend 2 1 8 111.15988 -0.00001
20 Bend 2 4 9 111.16451 0.00000
21 Bend 2 4 10 111.16746 0.00001
22 Bend 2 4 11 109.25604 -0.00000
23 Bend 2 5 12 111.16348 -0.00001
24 Bend 2 5 13 109.25204 0.00001
25 Bend 2 5 14 111.16998 -0.00000
26 Bend 3 2 4 106.86490 -0.00000
27 Bend 3 2 5 106.86902 0.00000
28 Bend 4 2 5 111.94440 -0.00000
29 Bend 6 1 7 108.31945 -0.00001
30 Bend 6 1 8 108.52817 -0.00000
31 Bend 7 1 8 108.32063 -0.00000
32 Bend 9 4 10 108.52195 -0.00001
33 Bend 9 4 11 108.32193 0.00000
34 Bend 10 4 11 108.32234 -0.00001
35 Bend 12 5 13 108.31994 -0.00000
36 Bend 12 5 14 108.52951 0.00000
37 Bend 13 5 14 108.31914 -0.00000
38 Torsion 1 2 4 9 -56.18071 -0.00001
39 Torsion 1 2 4 10 -177.19215 -0.00000
40 Torsion 1 2 4 11 63.31240 -0.00000
41 Torsion 1 2 5 12 56.16850 0.00000
42 Torsion 1 2 5 13 -63.31894 0.00000
43 Torsion 1 2 5 14 177.19058 0.00000
44 Torsion 3 2 1 6 -60.50455 -0.00000
45 Torsion 3 2 1 7 -179.99804 -0.00000
46 Torsion 3 2 1 8 60.51230 -0.00000
47 Torsion 3 2 4 9 60.50588 0.00000
48 Torsion 3 2 4 10 -60.50556 0.00000
49 Torsion 3 2 4 11 179.99899 0.00000
50 Torsion 3 2 5 12 -60.51542 -0.00000
51 Torsion 3 2 5 13 179.99714 -0.00000
52 Torsion 3 2 5 14 60.50666 -0.00000
53 Torsion 4 2 1 6 56.17892 0.00000
54 Torsion 4 2 1 7 -63.31457 0.00000
55 Torsion 4 2 1 8 177.19577 0.00000
56 Torsion 4 2 5 12 -177.19582 0.00000
57 Torsion 4 2 5 13 63.31674 0.00000
58 Torsion 4 2 5 14 -56.17374 -0.00000
59 Torsion 5 2 1 6 -177.18784 -0.00000
60 Torsion 5 2 1 7 63.31867 -0.00000
61 Torsion 5 2 1 8 -56.17099 -0.00000
62 Torsion 5 2 4 9 177.18876 0.00000
63 Torsion 5 2 4 10 56.17732 0.00000
64 Torsion 5 2 4 11 -63.31813 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=b3lyp formula=C4Cl1H9 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 : 14
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 243
number of shells: 113
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 15.0 434
Grid pruning is: on
Number of quadrature shells: 689
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=b3lyp formula=C4Cl1H9 charge=0 mult=1
Time after variat. SCF: 10.4
Time prior to 1st pass: 10.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.85 96846004
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475112924 -8.58D+02 5.24D-06 5.09D-08 10.9
d= 0,ls=0.0,diis 2 -618.1475112970 -4.61D-09 4.75D-06 1.77D-08 11.4
Total DFT energy = -618.147511296984
One electron energy = -1322.609121395707
Coulomb energy = 518.058510195770
Exchange-Corr. energy = -53.358241986086
Nuclear repulsion energy = 239.761341889039
Numeric. integr. density = 49.999997799756
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015265D+02
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653933 3 Cl s 59 0.411634 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.025211D+01
MO Center= -1.2D-01, -2.7D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565387 2 C s 31 0.453114 2 C s
39 0.109581 2 C s 43 -0.076956 2 C s
56 -0.027741 2 C dyy 58 -0.027365 2 C dzz
53 -0.026851 2 C dxx
Vector 3 Occ=2.000000D+00 E=-1.017636D+01
MO Center= -1.0D+00, -1.7D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.472508 1 C s 2 0.378681 1 C s
96 -0.302097 4 C s 97 -0.242108 4 C s
125 -0.070006 5 C s 126 -0.056104 5 C s
10 0.053380 1 C s 105 -0.035737 4 C s
6 0.026763 1 C s
Vector 4 Occ=2.000000D+00 E=-1.017636D+01
MO Center= 1.8D-01, -6.9D-01, 6.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.383981 4 C s 125 -0.368133 5 C s
97 0.307734 4 C s 126 -0.295030 5 C s
1 0.190956 1 C s 2 0.153038 1 C s
134 -0.044371 5 C s 105 0.042155 4 C s
Vector 5 Occ=2.000000D+00 E=-1.017635D+01
MO Center= 3.0D-02, -9.3D-01, 2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.423090 5 C s 126 0.339081 5 C s
96 0.284119 4 C s 1 0.244336 1 C s
97 0.227706 4 C s 2 0.195822 1 C s
134 0.039379 5 C s 39 0.034007 2 C s
130 0.026062 5 C s
Vector 6 Occ=2.000000D+00 E=-9.441110D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612212 3 Cl s 61 0.500736 3 Cl s
60 -0.327278 3 Cl s 59 -0.121773 3 Cl s
Vector 7 Occ=2.000000D+00 E=-7.204998D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.901217 3 Cl py 67 -0.735052 3 Cl pz
65 0.411164 3 Cl px 69 0.243704 3 Cl py
70 -0.198771 3 Cl pz 68 0.111186 3 Cl px
72 0.038649 3 Cl py 73 -0.031523 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.196016D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.930549 3 Cl pz 66 0.804259 3 Cl py
70 0.251548 3 Cl pz 69 0.217409 3 Cl py
65 -0.099256 3 Cl px 73 0.039335 3 Cl pz
72 0.033997 3 Cl py 68 -0.026831 3 Cl px
Vector 9 Occ=2.000000D+00 E=-7.196016D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.159129 3 Cl px 67 0.340599 3 Cl pz
68 0.313338 3 Cl px 66 -0.251031 3 Cl py
70 0.092072 3 Cl pz 69 -0.067859 3 Cl py
71 0.048998 3 Cl px
Vector 10 Occ=2.000000D+00 E=-8.673623D-01
MO Center= 3.5D-02, 7.8D-02, -6.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.396513 3 Cl s 35 0.331334 2 C s
62 -0.224033 3 Cl s 43 -0.165684 2 C s
64 0.152363 3 Cl s 6 0.144648 1 C s
101 0.144645 4 C s 130 0.144637 5 C s
61 -0.124662 3 Cl s 80 0.124078 3 Cl s
Vector 11 Occ=2.000000D+00 E=-7.670377D-01
MO Center= 1.5D-01, 3.2D-01, -2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.562081 3 Cl s 62 -0.313970 3 Cl s
64 0.235490 3 Cl s 43 0.185791 2 C s
61 -0.174122 3 Cl s 6 -0.153877 1 C s
101 -0.153864 4 C s 130 -0.153912 5 C s
35 -0.126599 2 C s 39 -0.102952 2 C s
Vector 12 Occ=2.000000D+00 E=-7.078957D-01
MO Center= -1.0D-01, -2.2D-01, 1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.370181 4 C s 6 -0.227005 1 C s
130 -0.143150 5 C s 97 -0.133482 4 C s
105 0.124252 4 C s 96 -0.089160 4 C s
38 0.085422 2 C pz 195 0.084109 10 H s
2 0.081855 1 C s 185 0.080579 9 H s
Vector 13 Occ=2.000000D+00 E=-7.078894D-01
MO Center= -4.2D-01, -9.3D-01, -5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.344785 5 C s 6 -0.296366 1 C s
126 -0.124326 5 C s 134 0.115727 5 C s
2 0.106869 1 C s 10 -0.099503 1 C s
36 0.086014 2 C px 125 -0.083044 5 C s
235 0.081920 14 H s 155 -0.074202 6 H s
Vector 14 Occ=2.000000D+00 E=-5.579082D-01
MO Center= -1.6D-01, -3.6D-01, 2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.435048 2 C s 35 -0.371929 2 C s
63 0.168368 3 Cl s 6 0.131661 1 C s
101 0.131659 4 C s 130 0.131645 5 C s
7 -0.118449 1 C px 31 0.114649 2 C s
64 0.114163 3 Cl s 80 -0.112527 3 Cl s
Vector 15 Occ=2.000000D+00 E=-4.754230D-01
MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.167315 3 Cl s 75 0.132647 3 Cl py
63 0.129726 3 Cl s 103 -0.117217 4 C py
37 -0.115070 2 C py 133 0.113525 5 C pz
76 -0.108202 3 Cl pz 8 -0.104475 1 C py
38 0.093837 2 C pz 41 -0.091549 2 C py
Vector 16 Occ=2.000000D+00 E=-4.609946D-01
MO Center= -3.3D-01, -5.2D-01, 2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.137867 2 C pz 131 0.134892 5 C px
9 0.133020 1 C pz 104 -0.129258 4 C pz
155 0.125325 6 H s 235 0.119939 14 H s
105 -0.116794 4 C s 127 0.096156 5 C px
5 0.095178 1 C pz 42 0.095103 2 C pz
Vector 17 Occ=2.000000D+00 E=-4.609879D-01
MO Center= -9.8D-02, -4.2D-01, 5.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.150205 2 C px 102 0.139802 4 C px
7 -0.124359 1 C px 185 -0.122516 9 H s
132 0.115752 5 C py 195 0.112699 10 H s
10 0.108063 1 C s 215 -0.104387 12 H s
40 0.103594 2 C px 32 0.101262 2 C px
Vector 18 Occ=2.000000D+00 E=-4.106397D-01
MO Center= -2.8D-01, -3.3D-01, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -0.185700 11 H s 103 0.181126 4 C py
8 -0.151680 1 C py 204 -0.132434 11 H s
99 0.129880 4 C py 165 0.129827 7 H s
107 0.120408 4 C py 4 -0.109525 1 C py
12 -0.100899 1 C py 104 -0.095664 4 C pz
Vector 19 Occ=2.000000D+00 E=-4.106322D-01
MO Center= -3.6D-01, -1.1D+00, 9.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.182180 13 H s 133 0.158438 5 C pz
9 -0.142358 1 C pz 165 -0.139471 7 H s
224 0.129928 13 H s 132 -0.127101 5 C py
129 0.113654 5 C pz 137 0.107004 5 C pz
5 -0.102977 1 C pz 164 -0.099468 7 H s
Vector 20 Occ=2.000000D+00 E=-3.836243D-01
MO Center= -2.2D-01, -4.7D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.146150 4 C px 131 -0.146182 5 C px
9 0.138718 1 C pz 155 0.122084 6 H s
175 -0.122082 8 H s 185 -0.122066 9 H s
195 0.122061 10 H s 215 0.122082 12 H s
235 -0.122082 14 H s 8 0.113175 1 C py
Vector 21 Occ=2.000000D+00 E=-3.620176D-01
MO Center= -1.9D-01, -4.5D-01, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.148512 2 C pz 36 0.138881 2 C px
104 -0.134385 4 C pz 7 -0.130217 1 C px
175 0.129948 8 H s 102 -0.129088 4 C px
215 0.123208 12 H s 42 0.114327 2 C pz
9 -0.112251 1 C pz 40 0.106900 2 C px
Vector 22 Occ=2.000000D+00 E=-3.620149D-01
MO Center= -1.9D-01, -3.8D-01, 3.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.142917 2 C px 7 0.134013 1 C px
37 0.132225 2 C py 131 0.131109 5 C px
155 -0.129333 6 H s 185 -0.121887 9 H s
132 -0.113013 5 C py 40 -0.110015 2 C px
8 -0.108508 1 C py 133 -0.108911 5 C pz
Vector 23 Occ=2.000000D+00 E=-3.523498D-01
MO Center= 4.8D-02, 1.1D-01, -8.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.279341 3 Cl py 76 -0.227891 3 Cl pz
66 -0.181821 3 Cl py 67 0.148331 3 Cl pz
64 0.145608 3 Cl s 78 0.143890 3 Cl py
72 0.136929 3 Cl py 37 -0.132936 2 C py
80 -0.129163 3 Cl s 74 0.127454 3 Cl px
Vector 24 Occ=2.000000D+00 E=-2.928412D-01
MO Center= 4.2D-01, 9.1D-01, -6.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.399316 3 Cl pz 74 0.300978 3 Cl px
79 0.280264 3 Cl pz 67 -0.248670 3 Cl pz
77 0.211241 3 Cl px 73 0.188437 3 Cl pz
75 0.188383 3 Cl py 65 -0.187432 3 Cl px
71 0.142033 3 Cl px 78 0.132215 3 Cl py
Vector 25 Occ=2.000000D+00 E=-2.928396D-01
MO Center= 3.9D-01, 8.6D-01, -7.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.404002 3 Cl px 75 -0.312450 3 Cl py
77 0.283553 3 Cl px 65 -0.251589 3 Cl px
78 -0.219297 3 Cl py 66 0.194575 3 Cl py
71 0.190649 3 Cl px 76 -0.157101 3 Cl pz
72 -0.147445 3 Cl py 79 -0.110263 3 Cl pz
Vector 26 Occ=0.000000D+00 E=-1.404242D-02
MO Center= -5.7D-01, -1.3D+00, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.947768 2 C s 14 -3.533701 1 C s
109 -3.533744 4 C s 138 -3.534133 5 C s
80 -1.212752 3 Cl s 167 0.854859 7 H s
207 0.854867 11 H s 227 0.854873 13 H s
157 0.561201 6 H s 177 0.561214 8 H s
Vector 27 Occ=0.000000D+00 E=-1.882520D-03
MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.914343 3 Cl s 43 -1.363969 2 C s
45 -1.366673 2 C py 14 -1.164007 1 C s
109 -1.163437 4 C s 138 -1.164221 5 C s
46 1.114486 2 C pz 82 -0.805860 3 Cl py
83 0.657295 3 Cl pz 44 -0.623538 2 C px
Vector 28 Occ=0.000000D+00 E= 1.437480D-02
MO Center= -5.4D-02, -7.8D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.377463 4 C s 138 -2.898392 5 C s
207 -1.721371 11 H s 187 -1.490311 9 H s
14 -1.479206 1 C s 197 -1.355606 10 H s
217 1.219674 12 H s 227 1.139741 13 H s
177 0.825358 8 H s 237 0.664889 14 H s
Vector 29 Occ=0.000000D+00 E= 1.437576D-02
MO Center= -7.4D-01, -9.6D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.200538 1 C s 138 -3.381096 5 C s
167 -1.651878 7 H s 157 -1.487027 6 H s
237 1.337222 14 H s 227 1.329553 13 H s
177 -1.244170 8 H s 217 0.861232 12 H s
109 -0.819616 4 C s 197 0.625589 10 H s
Vector 30 Occ=0.000000D+00 E= 2.775703D-02
MO Center= -2.0D-01, -4.3D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.553167 2 C s 14 -1.754879 1 C s
109 -1.754555 4 C s 138 -1.753983 5 C s
167 -1.466380 7 H s 207 -1.466526 11 H s
227 -1.466295 13 H s 157 0.918446 6 H s
177 0.918398 8 H s 187 0.918517 9 H s
Vector 31 Occ=0.000000D+00 E= 3.731923D-02
MO Center= -3.9D-01, -7.2D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.793830 4 C s 14 -5.093312 1 C s
138 -3.698946 5 C s 237 2.672459 14 H s
217 -2.607918 12 H s 157 2.419360 6 H s
177 -2.330360 8 H s 46 -2.307501 2 C pz
207 -1.973328 11 H s 44 -1.662331 2 C px
Vector 32 Occ=0.000000D+00 E= 3.732134D-02
MO Center= 3.2D-02, -5.0D-02, 8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.019729 5 C s 14 -7.213310 1 C s
187 -2.888374 9 H s 197 2.902566 10 H s
44 -2.355183 2 C px 227 -1.799389 13 H s
45 1.760003 2 C py 177 1.740274 8 H s
15 -1.695203 1 C px 157 -1.614515 6 H s
Vector 33 Occ=0.000000D+00 E= 5.043109D-02
MO Center= -3.1D-02, -6.7D-02, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.883170 2 C s 14 -7.318408 1 C s
109 -7.319148 4 C s 138 -7.319123 5 C s
140 -2.681745 5 C py 112 2.639358 4 C pz
15 -2.499499 1 C px 167 -0.873598 7 H s
207 -0.872383 11 H s 227 -0.874139 13 H s
Vector 34 Occ=0.000000D+00 E= 5.226815D-02
MO Center= -2.4D-01, -5.3D-01, 1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.920552 11 H s 167 -3.003382 7 H s
187 -2.748631 9 H s 197 -2.606502 10 H s
157 2.081062 6 H s 227 -1.916665 13 H s
237 1.560879 14 H s 111 1.534894 4 C py
177 1.187533 8 H s 17 1.017338 1 C pz
Vector 35 Occ=0.000000D+00 E= 5.226984D-02
MO Center= -6.5D-01, -1.4D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.575430 13 H s 167 -3.947756 7 H s
217 -2.706254 12 H s 177 2.487921 8 H s
237 -2.272673 14 H s 157 1.808397 6 H s
16 -1.361773 1 C py 141 -1.199720 5 C pz
139 0.948242 5 C px 140 0.924975 5 C py
Vector 36 Occ=0.000000D+00 E= 7.848373D-02
MO Center= -1.9D-01, -4.3D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.300720 2 C s 14 -8.028898 1 C s
109 -8.032743 4 C s 138 -8.030031 5 C s
45 -3.465097 2 C py 46 2.827710 2 C pz
141 -2.510742 5 C pz 111 2.338393 4 C py
167 2.319132 7 H s 207 2.319447 11 H s
Vector 37 Occ=0.000000D+00 E= 7.896066D-02
MO Center= -2.2D-02, -4.9D-02, 3.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.837153 6 H s 177 -4.837446 8 H s
187 -4.836983 9 H s 197 4.836821 10 H s
217 4.837761 12 H s 237 -4.837016 14 H s
110 -1.804752 4 C px 139 1.805240 5 C px
17 -1.712759 1 C pz 16 -1.397569 1 C py
Vector 38 Occ=0.000000D+00 E= 9.226743D-02
MO Center= -2.6D-01, -6.0D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.577627 5 C s 109 -13.400231 4 C s
45 9.612399 2 C py 46 9.486133 2 C pz
14 -6.176578 1 C s 140 5.371336 5 C py
44 -4.106472 2 C px 110 3.332062 4 C px
112 3.330308 4 C pz 177 -2.589240 8 H s
Vector 39 Occ=0.000000D+00 E= 9.226871D-02
MO Center= -2.8D-01, -5.9D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.041592 1 C s 109 -14.869500 4 C s
44 12.658710 2 C px 46 6.206126 2 C pz
15 5.749529 1 C px 112 4.777252 4 C pz
138 -4.165980 5 C s 217 -2.578769 12 H s
139 -2.451733 5 C px 141 -2.311567 5 C pz
Vector 40 Occ=0.000000D+00 E= 1.072620D-01
MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.430557 3 Cl s 43 -13.291780 2 C s
45 -8.949945 2 C py 46 7.299582 2 C pz
44 -4.084354 2 C px 82 -3.789735 3 Cl py
83 3.090552 3 Cl pz 81 -1.728665 3 Cl px
111 1.640124 4 C py 39 1.553702 2 C s
Vector 41 Occ=0.000000D+00 E= 1.108774D-01
MO Center= 2.9D-01, 1.2D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.167879 13 H s 207 -2.846504 11 H s
140 1.621101 5 C py 167 -1.320709 7 H s
82 -1.225008 3 Cl py 83 -1.209728 3 Cl pz
112 1.186395 4 C pz 138 -1.042232 5 C s
45 0.862877 2 C py 46 0.845116 2 C pz
Vector 42 Occ=0.000000D+00 E= 1.108788D-01
MO Center= -5.5D-02, 3.9D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.049328 7 H s 207 -3.168015 11 H s
81 -1.613857 3 Cl px 15 1.376753 1 C px
44 1.131599 2 C px 112 1.067638 4 C pz
14 -1.012407 1 C s 227 -0.881119 13 H s
83 -0.793281 3 Cl pz 109 0.790277 4 C s
Vector 43 Occ=0.000000D+00 E= 1.191363D-01
MO Center= -2.1D-01, -4.7D-01, 3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.175435 2 C s 14 12.302816 1 C s
109 12.305683 4 C s 138 12.305832 5 C s
157 -2.375078 6 H s 177 -2.375299 8 H s
187 -2.375539 9 H s 197 -2.375392 10 H s
217 -2.375023 12 H s 237 -2.375195 14 H s
Vector 44 Occ=0.000000D+00 E= 1.363402D-01
MO Center= 2.2D-01, -5.7D-01, 1.8D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.291836 4 C s 138 -9.975525 5 C s
14 -8.313027 1 C s 207 -5.134537 11 H s
237 2.944053 14 H s 157 2.844981 6 H s
227 2.801140 13 H s 197 -2.364268 10 H s
167 2.334037 7 H s 187 -2.151656 9 H s
Vector 45 Occ=0.000000D+00 E= 1.363431D-01
MO Center= -1.1D+00, -1.5D+00, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.319261 1 C s 138 -15.361568 5 C s
167 -4.582215 7 H s 227 4.312436 13 H s
217 3.007759 12 H s 177 -2.941445 8 H s
187 2.157273 9 H s 139 2.083341 5 C px
16 -1.982503 1 C py 197 -1.920390 10 H s
Vector 46 Occ=0.000000D+00 E= 1.468041D-01
MO Center= -7.4D-01, -6.1D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.730791 4 C s 138 -11.391587 5 C s
14 -10.342885 1 C s 46 -7.966522 2 C pz
112 -4.936963 4 C pz 177 -4.720672 8 H s
217 -4.671968 12 H s 44 -4.567309 2 C px
45 -4.411262 2 C py 141 -3.621230 5 C pz
Vector 47 Occ=0.000000D+00 E= 1.468074D-01
MO Center= 6.6D-01, 4.4D-01, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.132563 1 C s 138 -18.515190 5 C s
44 8.449560 2 C px 15 5.384972 1 C px
45 -5.375203 2 C py 197 -4.569745 10 H s
187 4.481930 9 H s 139 4.124593 5 C px
237 -3.698486 14 H s 157 3.522215 6 H s
Vector 48 Occ=0.000000D+00 E= 1.506354D-01
MO Center= -3.5D-01, -7.8D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.187084 2 C s 14 -13.254074 1 C s
109 -13.287177 4 C s 138 -13.281311 5 C s
140 -3.829235 5 C py 112 3.744067 4 C pz
45 -3.506149 2 C py 15 -3.478992 1 C px
46 2.861374 2 C pz 167 -2.756443 7 H s
Vector 49 Occ=0.000000D+00 E= 1.517075D-01
MO Center= -6.6D-02, -3.7D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -10.875035 5 C s 14 9.931834 1 C s
227 -5.357725 13 H s 44 5.259401 2 C px
167 4.890895 7 H s 217 4.452694 12 H s
177 -4.411309 8 H s 140 -4.252334 5 C py
16 3.872816 1 C py 45 -3.866045 2 C py
Vector 50 Occ=0.000000D+00 E= 1.517113D-01
MO Center= 2.3D-01, 4.0D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.999953 4 C s 14 -6.847094 1 C s
207 5.914117 11 H s 138 -5.192674 5 C s
46 -5.131630 2 C pz 111 4.739883 4 C py
187 -4.134861 9 H s 157 3.895481 6 H s
112 -3.820835 4 C pz 197 -3.824349 10 H s
Vector 51 Occ=0.000000D+00 E= 1.538262D-01
MO Center= -1.8D-02, 1.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.434266 2 C pz 112 -4.287750 4 C pz
44 4.196075 2 C px 15 -3.992275 1 C px
197 3.854733 10 H s 110 -3.670971 4 C px
177 -3.607378 8 H s 17 -3.314383 1 C pz
141 -3.303689 5 C pz 187 3.081831 9 H s
Vector 52 Occ=0.000000D+00 E= 1.538297D-01
MO Center= -2.6D-02, -2.3D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -4.258637 2 C px 15 4.044016 1 C px
45 3.985168 2 C py 237 -3.864605 14 H s
140 -3.795909 5 C py 139 3.708985 5 C px
157 3.626105 6 H s 16 -3.070871 1 C py
217 -3.053591 12 H s 111 -2.920490 4 C py
Vector 53 Occ=0.000000D+00 E= 1.687864D-01
MO Center= -1.3D-01, -2.9D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.774259 2 C s 45 6.440697 2 C py
46 -5.255845 2 C pz 44 2.939431 2 C px
140 -2.952122 5 C py 64 -2.864426 3 Cl s
112 2.542021 4 C pz 16 -2.394790 1 C py
111 -2.298505 4 C py 14 -2.097252 1 C s
Vector 54 Occ=0.000000D+00 E= 1.747224D-01
MO Center= -4.3D-01, -9.3D-01, 7.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 8.599813 6 H s 177 -8.598960 8 H s
187 -8.599578 9 H s 197 8.599505 10 H s
217 8.598961 12 H s 237 -8.600477 14 H s
110 -7.410360 4 C px 139 7.413799 5 C px
17 -7.032999 1 C pz 16 -5.738470 1 C py
Vector 55 Occ=0.000000D+00 E= 1.835719D-01
MO Center= -5.6D-01, -3.8D-01, 1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.334926 4 C s 14 -8.450221 1 C s
207 -5.970230 11 H s 167 4.914605 7 H s
44 -4.713687 2 C px 46 -4.247937 2 C pz
187 3.172000 9 H s 157 -2.942536 6 H s
111 -2.918974 4 C py 197 2.506331 10 H s
Vector 56 Occ=0.000000D+00 E= 1.835785D-01
MO Center= -2.7D-01, -1.5D+00, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.856838 5 C s 14 -6.990606 1 C s
227 -6.286191 13 H s 45 4.225283 2 C py
167 4.052935 7 H s 44 -3.886146 2 C px
109 -3.849681 4 C s 141 3.186091 5 C pz
217 3.148624 12 H s 46 3.008394 2 C pz
Vector 57 Occ=0.000000D+00 E= 1.872985D-01
MO Center= -2.6D-01, -5.8D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 89.024961 2 C s 14 -24.826382 1 C s
109 -24.821547 4 C s 138 -24.841347 5 C s
80 -16.097610 3 Cl s 15 -6.146353 1 C px
112 5.283911 4 C pz 140 -4.753323 5 C py
39 -4.324773 2 C s 82 3.353948 3 Cl py
Vector 58 Occ=0.000000D+00 E= 2.279056D-01
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.442062 4 C px 139 -2.439380 5 C px
17 2.316464 1 C pz 156 -2.214012 6 H s
176 2.214047 8 H s 186 2.214561 9 H s
196 -2.214594 10 H s 216 -2.213241 12 H s
236 2.213417 14 H s 16 1.888767 1 C py
Vector 59 Occ=0.000000D+00 E= 2.332365D-01
MO Center= -1.7D-01, -3.0D-01, 4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 32.195536 4 C s 14 -22.727159 1 C s
46 -9.919713 2 C pz 138 -9.468606 5 C s
44 -9.066602 2 C px 112 -5.881070 4 C pz
15 -5.549237 1 C px 110 -5.238342 4 C px
111 -4.250173 4 C py 45 -3.947078 2 C py
Vector 60 Occ=0.000000D+00 E= 2.332479D-01
MO Center= -1.9D-01, -4.8D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.708372 5 C s 14 -24.059748 1 C s
44 -9.601000 2 C px 45 8.704995 2 C py
109 -7.658176 4 C s 15 -5.875151 1 C px
46 5.312725 2 C pz 139 -5.320863 5 C px
141 5.151138 5 C pz 140 4.815557 5 C py
Vector 61 Occ=0.000000D+00 E= 2.519171D-01
MO Center= -1.3D-01, -6.2D-01, 1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.941678 5 C s 14 -18.652219 1 C s
45 10.873549 2 C py 109 -10.293637 4 C s
44 -10.003244 2 C px 46 7.753509 2 C pz
140 7.574025 5 C py 15 -6.196854 1 C px
141 4.686585 5 C pz 139 -4.109226 5 C px
Vector 62 Occ=0.000000D+00 E= 2.519304D-01
MO Center= -2.4D-01, -2.1D-01, 5.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.476157 4 C s 14 -22.645251 1 C s
44 -12.139222 2 C px 46 -10.934836 2 C pz
112 -7.941643 4 C pz 15 -7.523329 1 C px
138 -4.824999 5 C s 110 -3.886229 4 C px
45 -3.373642 2 C py 111 -2.923439 4 C py
Vector 63 Occ=0.000000D+00 E= 2.659086D-01
MO Center= -6.2D-02, -1.4D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -32.730952 3 Cl s 43 30.118206 2 C s
45 14.523396 2 C py 46 -11.832818 2 C pz
44 6.617627 2 C px 82 6.609052 3 Cl py
83 -5.391465 3 Cl pz 10 -4.017144 1 C s
105 -4.017239 4 C s 134 -4.014853 5 C s
Vector 64 Occ=0.000000D+00 E= 2.821097D-01
MO Center= 1.9D-02, 4.1D-02, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.220210 2 C s 14 -23.647839 1 C s
109 -23.625328 4 C s 138 -23.632097 5 C s
80 7.609089 3 Cl s 39 6.859838 2 C s
10 -5.164899 1 C s 105 -5.163652 4 C s
134 -5.165903 5 C s 140 -4.786350 5 C py
Vector 65 Occ=0.000000D+00 E= 3.146486D-01
MO Center= -5.1D-01, -7.8D-01, -2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -21.132835 5 C s 14 20.950437 1 C s
44 -4.603415 2 C px 134 -4.601011 5 C s
10 4.563486 1 C s 226 4.381253 13 H s
166 -4.343094 7 H s 236 4.214723 14 H s
156 -4.180025 6 H s 216 4.152676 12 H s
Vector 66 Occ=0.000000D+00 E= 3.146525D-01
MO Center= 3.0D-02, -2.8D-01, 8.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.298954 4 C s 14 -12.300252 1 C s
138 -11.988379 5 C s 105 5.289769 4 C s
206 -5.036313 11 H s 186 -4.810929 9 H s
196 -4.811214 10 H s 46 4.387831 2 C pz
141 -3.781029 5 C pz 17 -3.728325 1 C pz
Vector 67 Occ=0.000000D+00 E= 3.872573D-01
MO Center= -2.2D-01, -5.0D-01, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.714444 2 C s 80 -27.053644 3 Cl s
82 5.503256 3 Cl py 45 5.313863 2 C py
83 -4.500517 3 Cl pz 46 -4.332435 2 C pz
156 -3.576107 6 H s 176 -3.589901 8 H s
186 -3.575863 9 H s 196 -3.589819 10 H s
Vector 68 Occ=0.000000D+00 E= 3.890047D-01
MO Center= -1.5D-01, -2.4D-01, -1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -4.290658 5 C s 10 3.903555 1 C s
227 3.008602 13 H s 167 -2.766237 7 H s
140 2.558908 5 C py 226 2.551590 13 H s
166 -2.391048 7 H s 17 2.202962 1 C pz
141 -2.033541 5 C pz 16 -1.713524 1 C py
Vector 69 Occ=0.000000D+00 E= 3.890084D-01
MO Center= 6.1D-02, 5.1D-02, 3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.721978 4 C s 207 -3.334989 11 H s
206 -2.865464 11 H s 10 -2.676174 1 C s
111 -2.524799 4 C py 112 2.440415 4 C pz
134 -2.076464 5 C s 16 2.014186 1 C py
167 1.878454 7 H s 101 -1.620947 4 C s
Vector 70 Occ=0.000000D+00 E= 4.078296D-01
MO Center= 2.0D-01, -2.7D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.800169 1 C s 10 9.792977 1 C s
138 -8.519541 5 C s 44 6.588247 2 C px
134 -6.515596 5 C s 109 -4.286184 4 C s
105 -3.278388 4 C s 6 -2.759846 1 C s
45 -2.653726 2 C py 186 2.560143 9 H s
Vector 71 Occ=0.000000D+00 E= 4.078345D-01
MO Center= -4.4D-01, -2.6D-01, 4.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.308157 4 C s 138 -9.866714 5 C s
105 9.416202 4 C s 134 -7.544610 5 C s
46 -5.696062 2 C pz 45 -4.076118 2 C py
101 -2.653586 4 C s 156 2.494169 6 H s
14 -2.446404 1 C s 236 2.350326 14 H s
Vector 72 Occ=0.000000D+00 E= 4.141978D-01
MO Center= 2.1D-01, 4.5D-01, -3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.503851 2 C s 14 -12.820805 1 C s
109 -12.818175 4 C s 138 -12.815640 5 C s
80 11.255543 3 Cl s 45 -9.257527 2 C py
46 7.553103 2 C pz 39 -6.404275 2 C s
44 -4.224926 2 C px 64 4.107070 3 Cl s
Vector 73 Occ=0.000000D+00 E= 4.375817D-01
MO Center= -1.9D-01, -4.1D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.003240 2 C s 80 -15.348653 3 Cl s
39 -11.662114 2 C s 14 -4.579059 1 C s
109 -4.577118 4 C s 138 -4.581804 5 C s
10 3.362391 1 C s 105 3.361140 4 C s
134 3.360912 5 C s 35 3.188297 2 C s
Vector 74 Occ=0.000000D+00 E= 4.621084D-01
MO Center= 3.1D-01, 7.0D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.863304 4 C s 14 -5.628768 1 C s
138 -3.244368 5 C s 46 -2.975838 2 C pz
105 -2.734927 4 C s 42 2.556260 2 C pz
44 -2.391093 2 C px 40 2.054017 2 C px
187 -1.757157 9 H s 10 1.727090 1 C s
Vector 75 Occ=0.000000D+00 E= 4.621117D-01
MO Center= 2.0D-01, 4.2D-01, -6.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.353196 5 C s 14 -6.999860 1 C s
44 -2.971768 2 C px 134 -2.586868 5 C s
40 2.552588 2 C px 45 2.412684 2 C py
10 2.143494 1 C s 41 -2.074746 2 C py
217 -1.706916 12 H s 237 -1.544976 14 H s
Vector 76 Occ=0.000000D+00 E= 4.681513D-01
MO Center= -5.3D-03, -1.2D-02, 9.3D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.332319 2 C s 39 11.504303 2 C s
14 -10.133547 1 C s 109 -10.163725 4 C s
138 -10.151814 5 C s 10 -9.234974 1 C s
105 -9.232049 4 C s 134 -9.226166 5 C s
80 -8.790900 3 Cl s 6 2.877548 1 C s
Vector 77 Occ=0.000000D+00 E= 4.774329D-01
MO Center= 6.9D-02, 1.2D-01, -2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.989631 4 C s 14 -17.107663 1 C s
46 -9.584414 2 C pz 138 -8.900971 5 C s
44 -8.043209 2 C px 112 -4.282463 4 C pz
45 -4.149004 2 C py 105 3.292260 4 C s
15 -2.972131 1 C px 10 -2.173139 1 C s
Vector 78 Occ=0.000000D+00 E= 4.774410D-01
MO Center= 1.1D-01, 2.9D-01, -4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.879804 5 C s 14 -20.143248 1 C s
44 -9.474700 2 C px 45 7.987445 2 C py
109 -4.738524 4 C s 46 4.495026 2 C pz
140 3.925475 5 C py 15 -3.499323 1 C px
134 3.158571 5 C s 10 -2.553708 1 C s
Vector 79 Occ=0.000000D+00 E= 5.172568D-01
MO Center= -7.2D-02, 3.8D-03, -2.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -11.145154 5 C s 109 11.029725 4 C s
46 -5.435551 2 C pz 45 -4.458567 2 C py
141 -3.769318 5 C pz 112 -3.211805 4 C pz
111 -3.180874 4 C py 187 2.635234 9 H s
217 -2.614078 12 H s 140 -2.530391 5 C py
Vector 80 Occ=0.000000D+00 E= 5.172613D-01
MO Center= 5.9D-02, -3.3D-02, 2.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.802119 1 C s 44 6.626793 2 C px
109 -6.497060 4 C s 138 -6.302894 5 C s
15 4.531376 1 C px 110 3.215852 4 C px
139 3.186611 5 C px 197 -2.869890 10 H s
237 -2.860476 14 H s 16 -2.028802 1 C py
Vector 81 Occ=0.000000D+00 E= 5.217025D-01
MO Center= -3.5D-01, -7.7D-01, 6.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.467874 2 C s 10 7.973418 1 C s
105 7.971141 4 C s 134 7.970157 5 C s
64 4.925409 3 Cl s 80 -3.257427 3 Cl s
39 -2.869210 2 C s 14 2.850836 1 C s
109 2.851628 4 C s 138 2.851591 5 C s
Vector 82 Occ=0.000000D+00 E= 5.248761D-01
MO Center= -3.7D-01, -8.1D-01, 6.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.007388 4 C px 139 -4.012840 5 C px
17 3.804540 1 C pz 16 3.106131 1 C py
141 -2.797902 5 C pz 157 -2.785189 6 H s
177 2.781619 8 H s 187 2.780972 9 H s
197 -2.780412 10 H s 217 -2.782924 12 H s
Vector 83 Occ=0.000000D+00 E= 5.584216D-01
MO Center= -2.5D-02, -4.8D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.316311 5 C s 109 -10.637522 4 C s
14 -5.688575 1 C s 45 5.141856 2 C py
46 4.942732 2 C pz 134 -3.857941 5 C s
186 -2.609453 9 H s 105 2.510789 4 C s
156 -2.491463 6 H s 44 -2.440136 2 C px
Vector 84 Occ=0.000000D+00 E= 5.584271D-01
MO Center= -3.0D-01, -2.4D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.554586 1 C s 109 -12.697267 4 C s
44 6.672603 2 C px 10 -3.680898 1 C s
46 3.493372 2 C pz 105 2.996851 4 C s
138 -2.867174 5 C s 196 -2.551944 10 H s
236 -2.312387 14 H s 15 2.289872 1 C px
Vector 85 Occ=0.000000D+00 E= 5.611285D-01
MO Center= -1.7D-01, -6.6D-01, 1.3D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -4.834424 11 H s 109 4.587483 4 C s
167 2.564541 7 H s 14 -2.437044 1 C s
107 2.443962 4 C py 111 -2.305522 4 C py
206 2.268790 11 H s 227 2.271734 13 H s
138 -2.155198 5 C s 105 -2.073168 4 C s
Vector 86 Occ=0.000000D+00 E= 5.611313D-01
MO Center= -7.0D-01, -1.2D+00, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.271438 13 H s 167 -4.102177 7 H s
138 -4.040027 5 C s 14 3.882109 1 C s
137 2.044600 5 C pz 141 -2.008127 5 C pz
226 -2.006574 13 H s 13 -1.990514 1 C pz
217 -1.956246 12 H s 166 1.927217 7 H s
Vector 87 Occ=0.000000D+00 E= 5.621834D-01
MO Center= -2.4D-01, -5.4D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.128980 6 H s 177 -3.139258 8 H s
187 -3.130191 9 H s 197 3.132512 10 H s
217 3.138705 12 H s 237 -3.130651 14 H s
106 2.301471 4 C px 135 -2.301108 5 C px
13 2.189490 1 C pz 110 -1.845583 4 C px
Vector 88 Occ=0.000000D+00 E= 5.755587D-01
MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.152474 2 C s 39 15.880152 2 C s
14 -9.972907 1 C s 109 -9.949846 4 C s
138 -9.957473 5 C s 10 -7.904288 1 C s
105 -7.907464 4 C s 134 -7.908760 5 C s
136 -3.327493 5 C py 108 3.224814 4 C pz
Vector 89 Occ=0.000000D+00 E= 5.871158D-01
MO Center= -4.3D-01, -6.1D-01, -2.9D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.021841 1 C s 138 -9.765440 5 C s
10 5.399866 1 C s 134 -5.261950 5 C s
44 4.209744 2 C px 15 3.979547 1 C px
45 -2.700043 2 C py 166 -2.631694 7 H s
140 -2.603270 5 C py 226 2.566407 13 H s
Vector 90 Occ=0.000000D+00 E= 5.871205D-01
MO Center= 3.5D-02, -2.5D-01, 7.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.424864 4 C s 105 6.152612 4 C s
138 -5.929578 5 C s 14 -5.499134 1 C s
46 -3.977638 2 C pz 112 -3.613549 4 C pz
134 -3.193688 5 C s 206 -3.001421 11 H s
10 -2.961895 1 C s 110 -2.456757 4 C px
Vector 91 Occ=0.000000D+00 E= 5.973621D-01
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.382705 2 C s 80 -19.339466 3 Cl s
39 7.363347 2 C s 45 6.380971 2 C py
46 -5.199315 2 C pz 82 3.550283 3 Cl py
44 2.909874 2 C px 83 -2.895583 3 Cl pz
137 -2.234741 5 C pz 107 2.087793 4 C py
Vector 92 Occ=0.000000D+00 E= 6.030727D-01
MO Center= -9.3D-02, -1.3D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.248810 5 C s 10 -2.511738 1 C s
44 2.324618 2 C px 138 2.317937 5 C s
156 2.236596 6 H s 45 -2.061879 2 C py
186 1.986734 9 H s 236 -1.915238 14 H s
14 -1.786244 1 C s 226 -1.672505 13 H s
Vector 93 Occ=0.000000D+00 E= 6.030820D-01
MO Center= -1.2D-01, -3.5D-01, 4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.327408 4 C s 46 2.391785 2 C pz
109 2.370156 4 C s 10 -2.295771 1 C s
176 2.254382 8 H s 44 2.120693 2 C px
216 2.077005 12 H s 196 -1.797650 10 H s
206 -1.714478 11 H s 14 -1.633688 1 C s
Vector 94 Occ=0.000000D+00 E= 6.465685D-01
MO Center= -6.4D-01, -2.3D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.666236 1 C s 10 13.752082 1 C s
109 -12.801473 4 C s 138 -8.891749 5 C s
105 -8.113921 4 C s 134 -5.631919 5 C s
166 -5.522567 7 H s 156 -4.870066 6 H s
176 -4.669656 8 H s 15 3.893707 1 C px
Vector 95 Occ=0.000000D+00 E= 6.465730D-01
MO Center= 2.6D-01, -6.0D-01, 3.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.897382 5 C s 109 -17.649005 4 C s
134 12.624683 5 C s 105 -11.192585 4 C s
226 -5.072442 13 H s 236 -4.774998 14 H s
206 4.493398 11 H s 196 4.452104 10 H s
216 -3.983091 12 H s 186 3.313080 9 H s
Vector 96 Occ=0.000000D+00 E= 6.594473D-01
MO Center= 3.3D-02, 7.2D-02, -5.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.798980 2 C s 64 -11.129993 3 Cl s
14 -10.246509 1 C s 109 -10.234150 4 C s
138 -10.248450 5 C s 39 5.169234 2 C s
45 -4.194723 2 C py 63 3.963245 3 Cl s
166 -3.554161 7 H s 206 -3.555176 11 H s
Vector 97 Occ=0.000000D+00 E= 6.814889D-01
MO Center= -1.1D-01, -2.4D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 62.474835 2 C s 39 -34.184345 2 C s
14 -17.265418 1 C s 109 -17.253347 4 C s
138 -17.253288 5 C s 80 -13.799863 3 Cl s
35 9.449615 2 C s 10 6.369514 1 C s
105 6.380649 4 C s 134 6.376567 5 C s
Vector 98 Occ=0.000000D+00 E= 7.169888D-01
MO Center= -2.8D-01, -5.3D-01, 5.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.599136 4 C s 10 -1.942551 1 C s
107 -1.841576 4 C py 13 -1.558464 1 C pz
106 -1.543651 4 C px 207 1.334130 11 H s
44 -1.220805 2 C px 46 -1.226198 2 C pz
205 -1.147635 11 H s 137 -1.006189 5 C pz
Vector 99 Occ=0.000000D+00 E= 7.169982D-01
MO Center= -2.7D-01, -6.8D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.623467 5 C s 10 -1.880254 1 C s
137 1.842573 5 C pz 12 1.678619 1 C py
135 -1.526599 5 C px 227 1.347400 13 H s
44 -1.171880 2 C px 225 -1.156636 13 H s
45 1.141638 2 C py 107 1.051710 4 C py
Vector 100 Occ=0.000000D+00 E= 7.200377D-01
MO Center= -7.5D-02, -1.6D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.396569 2 C s 80 -23.143816 3 Cl s
39 6.529083 2 C s 45 5.687415 2 C py
14 5.179660 1 C s 109 5.184741 4 C s
138 5.182167 5 C s 46 -4.643591 2 C pz
156 -4.468794 6 H s 176 -4.470120 8 H s
Vector 101 Occ=0.000000D+00 E= 7.916702D-01
MO Center= -3.8D-02, -5.8D-01, 9.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -14.881440 5 C s 134 13.771411 5 C s
14 8.080266 1 C s 10 -7.479046 1 C s
109 6.797789 4 C s 105 -6.292471 4 C s
41 3.866002 2 C py 130 -3.785977 5 C s
136 3.728154 5 C py 42 3.092230 2 C pz
Vector 102 Occ=0.000000D+00 E= 7.916845D-01
MO Center= -2.9D-01, -1.4D-01, 4.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.252792 4 C s 14 -12.516060 1 C s
105 -12.268864 4 C s 10 11.583164 1 C s
40 4.563190 2 C px 11 3.502892 1 C px
42 3.441853 2 C pz 108 3.456535 4 C pz
101 3.372551 4 C s 15 -3.300032 1 C px
Vector 103 Occ=0.000000D+00 E= 7.977140D-01
MO Center= -1.8D-01, -3.8D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.611262 4 C px 135 -1.613630 5 C px
13 1.529163 1 C pz 12 1.247324 1 C py
137 -1.122284 5 C pz 107 -1.064301 4 C py
155 -0.851523 6 H s 175 0.852451 8 H s
185 0.849989 9 H s 195 -0.849351 10 H s
Vector 104 Occ=0.000000D+00 E= 8.480263D-01
MO Center= 2.6D-01, 5.6D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 9.502186 3 Cl s 39 -5.791037 2 C s
43 3.747231 2 C s 63 -3.736117 3 Cl s
90 -2.156944 3 Cl dxx 78 -1.967961 3 Cl py
45 -1.906841 2 C py 95 -1.891910 3 Cl dzz
93 -1.697446 3 Cl dyy 35 1.677034 2 C s
Vector 105 Occ=0.000000D+00 E= 8.660962D-01
MO Center= -3.5D-01, -5.5D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.180048 4 C s 101 -1.675956 4 C s
134 -1.643212 5 C s 10 -1.537921 1 C s
46 -1.289518 2 C pz 119 -1.027643 4 C dxx
122 -0.971303 4 C dyy 130 0.865911 5 C s
124 -0.828772 4 C dzz 6 0.809992 1 C s
Vector 106 Occ=0.000000D+00 E= 8.661137D-01
MO Center= -3.9D-02, -3.0D-01, 5.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.785883 1 C s 134 -2.722723 5 C s
6 -1.467858 1 C s 130 1.434756 5 C s
44 1.362795 2 C px 153 0.895777 5 C dzz
45 -0.876337 2 C py 29 -0.870343 1 C dzz
148 0.843036 5 C dxx 27 -0.817270 1 C dyy
Vector 107 Occ=0.000000D+00 E= 9.394843D-01
MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.497982 9 H px 221 -0.498109 12 H px
163 0.489611 6 H pz 243 -0.485709 14 H pz
182 0.476563 8 H py 202 -0.474665 10 H py
211 -0.229934 11 H px 231 0.230126 13 H px
173 -0.218171 7 H pz 172 -0.178176 7 H py
Vector 108 Occ=0.000000D+00 E= 9.976647D-01
MO Center= -3.1D-01, -6.2D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.584717 4 C s 10 -5.014106 1 C s
101 -1.735248 4 C s 6 1.557288 1 C s
122 -1.275721 4 C dyy 40 -1.243193 2 C px
27 1.213262 1 C dyy 108 -1.067001 4 C pz
42 -1.000282 2 C pz 236 0.944674 14 H s
Vector 109 Occ=0.000000D+00 E= 9.977071D-01
MO Center= -2.8D-01, -6.7D-01, 5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.119615 5 C s 10 -3.553415 1 C s
105 -2.565045 4 C s 130 -1.900628 5 C s
153 -1.259851 5 C dzz 148 -1.162274 5 C dxx
136 1.146304 5 C py 6 1.103744 1 C s
119 1.101349 4 C dxx 29 1.093765 1 C dzz
Vector 110 Occ=0.000000D+00 E= 1.020026D+00
MO Center= -3.5D-02, -7.6D-02, 6.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.290503 3 Cl s 41 -4.313532 2 C py
42 3.522315 2 C pz 63 -2.571174 3 Cl s
40 -1.960382 2 C px 43 -1.962524 2 C s
78 -1.809378 3 Cl py 39 -1.653492 2 C s
105 -1.653079 4 C s 10 -1.641190 1 C s
Vector 111 Occ=0.000000D+00 E= 1.023535D+00
MO Center= -2.2D-01, -4.0D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.004699 4 C s 40 -5.321555 2 C px
42 -5.029265 2 C pz 10 -4.762057 1 C s
109 4.043738 4 C s 108 -3.508166 4 C pz
14 -3.203704 1 C s 11 -2.713410 1 C px
135 1.705001 5 C px 41 -1.683875 2 C py
Vector 112 Occ=0.000000D+00 E= 1.023565D+00
MO Center= -2.0D-01, -5.2D-01, 3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.213897 5 C s 41 4.846821 2 C py
40 -4.678378 2 C px 10 -4.184588 1 C s
138 4.182896 5 C s 136 3.469016 5 C py
42 3.328657 2 C pz 14 -2.816377 1 C s
11 -2.384941 1 C px 105 -2.030899 4 C s
Vector 113 Occ=0.000000D+00 E= 1.061727D+00
MO Center= -3.0D-01, -6.3D-01, 4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.967123 4 C s 14 -4.813797 1 C s
46 -4.585069 2 C pz 105 3.624504 4 C s
44 -3.475002 2 C px 138 -3.151765 5 C s
10 -2.190214 1 C s 45 -2.152895 2 C py
13 -2.108180 1 C pz 101 -2.080418 4 C s
Vector 114 Occ=0.000000D+00 E= 1.061749D+00
MO Center= -9.8D-02, -2.3D-01, 6.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.380696 5 C s 14 -6.419667 1 C s
44 -4.632733 2 C px 45 3.599877 2 C py
134 3.360930 5 C s 10 -2.923324 1 C s
12 1.922509 1 C py 130 -1.927202 5 C s
46 1.822183 2 C pz 106 -1.819146 4 C px
Vector 115 Occ=0.000000D+00 E= 1.106844D+00
MO Center= -3.6D-01, -7.9D-01, 6.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.826124 4 C px 135 -2.828733 5 C px
13 2.684665 1 C pz 12 2.186643 1 C py
157 2.127789 6 H s 177 -2.128526 8 H s
187 -2.128339 9 H s 197 2.127585 10 H s
217 2.128000 12 H s 237 -2.128375 14 H s
Vector 116 Occ=0.000000D+00 E= 1.110237D+00
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.982939 2 C s 10 -3.794191 1 C s
105 -3.794452 4 C s 134 -3.796726 5 C s
43 -3.082667 2 C s 41 2.989709 2 C py
35 -2.625754 2 C s 42 -2.439672 2 C pz
80 2.151091 3 Cl s 64 -1.904143 3 Cl s
Vector 117 Occ=0.000000D+00 E= 1.130674D+00
MO Center= -3.3D-01, -7.2D-01, 5.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.073616 2 C s 39 6.544041 2 C s
10 -6.375435 1 C s 105 -6.377600 4 C s
134 -6.377141 5 C s 45 -6.149281 2 C py
14 -5.864221 1 C s 109 -5.862468 4 C s
138 -5.864976 5 C s 80 5.404552 3 Cl s
Vector 118 Occ=0.000000D+00 E= 1.188039D+00
MO Center= -6.1D-02, -4.8D-01, 4.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.517626 4 C s 134 -8.666741 5 C s
109 5.813760 4 C s 138 -4.790421 5 C s
46 -3.974656 2 C pz 101 -3.893959 4 C s
130 3.208675 5 C s 119 -2.955644 4 C dxx
45 -2.888178 2 C py 148 2.746995 5 C dxx
Vector 119 Occ=0.000000D+00 E= 1.188044D+00
MO Center= -3.7D-01, -4.7D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.077962 1 C s 134 -7.138671 5 C s
14 6.123522 1 C s 44 4.625025 2 C px
6 -4.101251 1 C s 105 -3.932827 4 C s
138 -3.946248 5 C s 29 -3.058017 1 C dzz
27 -2.748044 1 C dyy 130 2.643521 5 C s
Vector 120 Occ=0.000000D+00 E= 1.197821D+00
MO Center= 3.0D-01, -7.2D-01, 4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.686899 5 C s 134 2.624443 5 C s
109 -2.320045 4 C s 105 -2.268496 4 C s
225 2.130466 13 H s 137 -2.019682 5 C pz
227 -2.024775 13 H s 107 -1.926938 4 C py
205 -1.838513 11 H s 207 1.747354 11 H s
Vector 121 Occ=0.000000D+00 E= 1.197830D+00
MO Center= -7.5D-01, -2.5D-01, 3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.891442 1 C s 10 2.826841 1 C s
12 2.481575 1 C py 165 2.291495 7 H s
167 -2.177749 7 H s 13 -1.957432 1 C pz
109 -1.763281 4 C s 107 -1.751456 4 C py
44 1.721208 2 C px 105 -1.721607 4 C s
Vector 122 Occ=0.000000D+00 E= 1.239867D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -2.167599 5 C s 106 2.075630 4 C px
138 2.004052 5 C s 10 1.796891 1 C s
130 1.716746 5 C s 14 -1.670098 1 C s
40 -1.614417 2 C px 107 -1.534912 4 C py
12 -1.516080 1 C py 151 1.511365 5 C dyy
Vector 123 Occ=0.000000D+00 E= 1.239880D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.292984 4 C s 109 -2.118710 4 C s
13 -1.906934 1 C pz 135 -1.856293 5 C px
101 -1.815516 4 C s 137 -1.683301 5 C pz
124 -1.674679 4 C dzz 42 1.620328 2 C pz
10 -1.466695 1 C s 14 1.348598 1 C s
Vector 124 Occ=0.000000D+00 E= 1.252700D+00
MO Center= -1.6D-01, -3.4D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.753064 2 C s 64 -8.279142 3 Cl s
39 8.226499 2 C s 80 -6.514981 3 Cl s
10 -5.620007 1 C s 105 -5.615829 4 C s
134 -5.614689 5 C s 14 -5.250105 1 C s
109 -5.247019 4 C s 138 -5.252551 5 C s
Vector 125 Occ=0.000000D+00 E= 1.277106D+00
MO Center= -2.7D-01, -5.0D-01, 5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.714841 4 C s 10 -5.951366 1 C s
40 -3.483423 2 C px 42 -3.409366 2 C pz
108 -3.055641 4 C pz 11 -2.630708 1 C px
44 1.961426 2 C px 46 1.919305 2 C pz
134 -1.761639 5 C s 149 1.620588 5 C dxy
Vector 126 Occ=0.000000D+00 E= 1.277113D+00
MO Center= -2.5D-01, -6.3D-01, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.894566 5 C s 10 -5.472608 1 C s
40 -3.201616 2 C px 41 3.211411 2 C py
136 2.910870 5 C py 11 -2.418322 1 C px
105 -2.418188 4 C s 42 2.147079 2 C pz
44 1.800275 2 C px 45 -1.807471 2 C py
Vector 127 Occ=0.000000D+00 E= 1.283346D+00
MO Center= -3.0D-01, -6.5D-01, 5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.254408 2 C s 80 -12.385772 3 Cl s
14 -8.754110 1 C s 109 -8.757245 4 C s
138 -8.755118 5 C s 10 -8.597786 1 C s
105 -8.602112 4 C s 134 -8.597869 5 C s
39 8.481294 2 C s 41 -2.906958 2 C py
Vector 128 Occ=0.000000D+00 E= 1.313511D+00
MO Center= -3.4D-01, -7.5D-01, 6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.641442 2 C s 14 -9.183744 1 C s
109 -9.189068 4 C s 138 -9.184742 5 C s
35 3.487023 2 C s 108 2.812155 4 C pz
136 -2.817805 5 C py 11 -2.730625 1 C px
53 2.234198 2 C dxx 80 -2.137328 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.326586D+00
MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.985909 6 H s 176 1.987504 8 H s
186 1.987544 9 H s 196 -1.987340 10 H s
216 -1.987357 12 H s 236 1.986136 14 H s
106 1.927460 4 C px 135 -1.923770 5 C px
13 1.829833 1 C pz 12 1.488371 1 C py
Vector 130 Occ=0.000000D+00 E= 1.332068D+00
MO Center= -2.3D-01, -8.6D-01, -3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.330544 5 C s 134 2.977328 5 C s
14 -2.452918 1 C s 10 -2.188818 1 C s
226 -2.078355 13 H s 137 1.745953 5 C pz
166 1.526215 7 H s 12 1.430694 1 C py
150 1.400179 5 C dxz 135 -1.334672 5 C px
Vector 131 Occ=0.000000D+00 E= 1.332093D+00
MO Center= -2.3D-01, -1.4D-01, 8.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.340848 4 C s 105 2.978957 4 C s
14 -2.430083 1 C s 10 -2.172133 1 C s
206 -2.080649 11 H s 107 -1.797720 4 C py
166 1.517864 7 H s 120 -1.467053 4 C dxy
28 -1.331349 1 C dyz 54 1.328582 2 C dxy
Vector 132 Occ=0.000000D+00 E= 1.348197D+00
MO Center= -2.7D-01, -5.9D-01, 4.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.137026 5 C s 14 -9.822275 1 C s
134 6.933759 5 C s 10 -5.610539 1 C s
44 -3.185336 2 C px 45 2.685055 2 C py
130 -2.683468 5 C s 226 -2.552587 13 H s
11 -2.524869 1 C px 109 -2.313971 4 C s
Vector 133 Occ=0.000000D+00 E= 1.348217D+00
MO Center= -2.6D-01, -5.6D-01, 4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.673970 4 C s 14 -8.347033 1 C s
105 7.242106 4 C s 10 -4.768885 1 C s
138 -4.338975 5 C s 46 -3.222336 2 C pz
101 -2.803108 4 C s 44 -2.703749 2 C px
206 -2.666715 11 H s 108 -2.559953 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.437612D+00
MO Center= -3.4D-01, -7.4D-01, 6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.769260 5 C dxy 121 1.642397 4 C dxz
106 1.282287 4 C px 135 -1.280442 5 C px
13 1.217787 1 C pz 26 -1.185061 1 C dxz
152 1.145744 5 C dyz 12 0.992459 1 C py
25 -0.967263 1 C dxy 137 -0.894690 5 C pz
Vector 135 Occ=0.000000D+00 E= 1.443670D+00
MO Center= -2.2D-01, -4.9D-01, 7.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.695420 4 C s 14 -2.838278 1 C s
205 2.530316 11 H s 120 -2.427814 4 C dxy
135 -2.242158 5 C px 12 -2.189439 1 C py
46 -2.133094 2 C pz 155 2.121054 6 H s
235 2.103169 14 H s 28 -2.008594 1 C dyz
Vector 136 Occ=0.000000D+00 E= 1.443689D+00
MO Center= -3.7D-01, -7.9D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.346001 5 C s 14 -3.783097 1 C s
150 2.359683 5 C dxz 225 2.343935 13 H s
28 -2.187811 1 C dyz 13 2.164242 1 C pz
106 -2.171299 4 C px 44 -2.153873 2 C px
165 -2.038680 7 H s 175 1.986501 8 H s
Vector 137 Occ=0.000000D+00 E= 1.461880D+00
MO Center= -1.3D-01, -2.9D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.892010 4 C s 10 -5.402388 1 C s
101 -5.422336 4 C s 122 -4.266561 4 C dyy
124 -3.792026 4 C dzz 119 -3.577474 4 C dxx
134 -3.495389 5 C s 6 3.293952 1 C s
42 3.292575 2 C pz 27 2.905581 1 C dyy
Vector 138 Occ=0.000000D+00 E= 1.461903D+00
MO Center= -1.4D-01, -3.1D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.256064 5 C s 10 -7.149624 1 C s
130 -5.033848 5 C s 6 4.360317 1 C s
153 -4.205917 5 C dzz 151 -3.542036 5 C dyy
29 3.375536 1 C dzz 40 3.323335 2 C px
24 3.137948 1 C dxx 148 -3.054299 5 C dxx
Vector 139 Occ=0.000000D+00 E= 1.519394D+00
MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.019712 3 Cl s 165 -2.729825 7 H s
205 -2.728808 11 H s 225 -2.729704 13 H s
39 -2.698061 2 C s 43 2.248030 2 C s
151 1.977195 5 C dyy 41 -1.905159 2 C py
166 -1.892641 7 H s 206 -1.892204 11 H s
Vector 140 Occ=0.000000D+00 E= 1.537122D+00
MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.047293 2 C s 10 5.018143 1 C s
105 5.021111 4 C s 134 5.017289 5 C s
6 -4.192323 1 C s 101 -4.194244 4 C s
130 -4.192723 5 C s 153 -3.160790 5 C dzz
122 -3.085660 4 C dyy 24 -2.971692 1 C dxx
Vector 141 Occ=0.000000D+00 E= 1.567049D+00
MO Center= -2.7D-01, -3.7D-01, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.169811 4 C s 14 -5.253731 1 C s
108 3.073640 4 C pz 123 -2.889823 4 C dyz
205 -2.765446 11 H s 206 -2.427824 11 H s
112 -2.287143 4 C pz 26 2.076365 1 C dxz
121 -2.055642 4 C dxz 165 2.026193 7 H s
Vector 142 Occ=0.000000D+00 E= 1.567066D+00
MO Center= -2.7D-01, -8.1D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.176711 5 C s 14 -5.251740 1 C s
136 -3.217192 5 C py 225 -2.766026 13 H s
152 -2.496883 5 C dyz 226 -2.428606 13 H s
25 -2.323151 1 C dxy 140 2.119391 5 C py
165 2.023323 7 H s 11 1.978230 1 C px
Vector 143 Occ=0.000000D+00 E= 1.574923D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.082969 6 H s 175 -2.082241 8 H s
185 -2.083679 9 H s 195 2.082509 10 H s
215 2.082412 12 H s 235 -2.082419 14 H s
26 1.466061 1 C dxz 119 -1.327667 4 C dxx
148 1.326639 5 C dxx 153 -1.263098 5 C dzz
Vector 144 Occ=0.000000D+00 E= 1.596014D+00
MO Center= -6.2D-01, -7.6D-01, 3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.880062 1 C s 138 -5.415811 5 C s
10 4.837197 1 C s 134 -4.376773 5 C s
55 2.447519 2 C dxz 176 -2.434311 8 H s
26 2.385777 1 C dxz 216 2.277810 12 H s
11 -2.182346 1 C px 215 2.094289 12 H s
Vector 145 Occ=0.000000D+00 E= 1.596030D+00
MO Center= 9.0D-02, -3.7D-01, 9.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.526540 4 C s 105 5.316943 4 C s
138 -3.696655 5 C s 134 -3.021908 5 C s
14 -2.820929 1 C s 54 2.601687 2 C dxy
196 -2.487399 10 H s 186 -2.415256 9 H s
25 2.366393 1 C dxy 10 -2.306116 1 C s
Vector 146 Occ=0.000000D+00 E= 1.598829D+00
MO Center= -1.6D-01, -3.7D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.938464 2 C s 39 -11.421820 2 C s
80 -10.870590 3 Cl s 105 4.888145 4 C s
134 4.901854 5 C s 10 4.857030 1 C s
35 4.825849 2 C s 14 -4.369762 1 C s
53 4.343180 2 C dxx 109 -4.335113 4 C s
Vector 147 Occ=0.000000D+00 E= 1.668543D+00
MO Center= -2.3D-01, -4.9D-01, 4.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.306270 5 C s 14 -5.467977 1 C s
134 4.698566 5 C s 10 -3.514448 1 C s
130 3.278349 5 C s 55 3.001234 2 C dxz
40 -2.627572 2 C px 6 -2.452996 1 C s
225 -2.452834 13 H s 121 2.436494 4 C dxz
Vector 148 Occ=0.000000D+00 E= 1.668572D+00
MO Center= -2.3D-01, -5.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.409391 4 C s 14 -5.259786 1 C s
105 4.745067 4 C s 10 -3.396457 1 C s
101 3.324399 4 C s 42 -2.734169 2 C pz
54 -2.716856 2 C dxy 40 -2.538924 2 C px
149 -2.508158 5 C dxy 205 -2.474145 11 H s
Vector 149 Occ=0.000000D+00 E= 1.672818D+00
MO Center= -1.6D-01, -3.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.813517 2 C s 43 -5.336095 2 C s
14 5.191987 1 C s 138 5.180999 5 C s
109 5.118806 4 C s 80 -3.818406 3 Cl s
53 -3.578594 2 C dxx 35 -3.396017 2 C s
64 -3.287077 3 Cl s 58 -2.799499 2 C dzz
Vector 150 Occ=0.000000D+00 E= 1.713706D+00
MO Center= -1.8D-01, -4.0D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 31.249470 2 C s 35 -7.623727 2 C s
56 -6.038769 2 C dyy 58 -5.531348 2 C dzz
105 -5.177448 4 C s 134 -5.050516 5 C s
10 -5.023409 1 C s 53 -4.878555 2 C dxx
109 3.383786 4 C s 138 3.241535 5 C s
Vector 151 Occ=0.000000D+00 E= 1.715074D+00
MO Center= -1.7D-01, -4.4D-01, 9.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.632851 4 C s 105 8.100144 4 C s
14 5.094659 1 C s 10 -4.815638 1 C s
101 -4.602850 4 C s 119 -4.054643 4 C dxx
138 3.654529 5 C s 122 -3.514131 4 C dyy
134 -3.461989 5 C s 29 3.181280 1 C dzz
Vector 152 Occ=0.000000D+00 E= 1.715119D+00
MO Center= -4.5D-01, -9.1D-01, 1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -7.923586 5 C s 134 7.452575 5 C s
14 7.098132 1 C s 10 -6.677339 1 C s
130 -4.221167 5 C s 148 -4.049720 5 C dxx
6 3.779043 1 C s 27 3.678553 1 C dyy
155 -2.887234 6 H s 153 -2.848550 5 C dzz
Vector 153 Occ=0.000000D+00 E= 1.832901D+00
MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 17.304363 3 Cl s 39 -10.723222 2 C s
80 -8.136950 3 Cl s 93 -5.476838 3 Cl dyy
95 -5.404718 3 Cl dzz 90 -5.306098 3 Cl dxx
43 -4.564430 2 C s 14 3.567825 1 C s
109 3.562972 4 C s 138 3.566124 5 C s
Vector 154 Occ=0.000000D+00 E= 2.349522D+00
MO Center= 3.7D-01, 9.7D-01, -8.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.726696 1 C s 138 -2.047526 5 C s
74 2.017485 3 Cl px 71 -1.760640 3 Cl px
109 -1.679234 4 C s 44 1.658485 2 C px
77 -1.203070 3 Cl px 40 -0.970689 2 C px
15 0.851518 1 C px 6 -0.728275 1 C s
Vector 155 Occ=0.000000D+00 E= 2.349531D+00
MO Center= 5.0D-01, 9.4D-01, -7.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.333715 4 C s 138 -3.121139 5 C s
76 -1.684019 3 Cl pz 73 1.469615 3 Cl pz
46 -1.384732 2 C pz 75 -1.320879 3 Cl py
72 1.152720 3 Cl py 45 -1.085548 2 C py
79 1.004186 3 Cl pz 42 0.810319 2 C pz
Vector 156 Occ=0.000000D+00 E= 2.440384D+00
MO Center= 4.0D-01, 8.7D-01, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.279038 4 C s 138 -3.679855 5 C s
105 3.221613 4 C s 14 -2.598191 1 C s
46 -1.894143 2 C pz 134 -1.888545 5 C s
10 -1.333421 1 C s 101 -1.127416 4 C s
45 -1.121328 2 C py 86 0.989749 3 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.440391D+00
MO Center= 3.9D-01, 8.7D-01, -7.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.749790 1 C s 138 -5.126316 5 C s
10 2.950390 1 C s 134 -2.630490 5 C s
44 2.052023 2 C px 45 -1.184169 2 C py
6 -1.032497 1 C s 40 1.023347 2 C px
11 0.987908 1 C px 130 0.920747 5 C s
Vector 158 Occ=0.000000D+00 E= 2.531082D+00
MO Center= 4.2D-01, 9.3D-01, -7.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.639586 2 C s 80 -4.503123 3 Cl s
45 1.970859 2 C py 75 -1.690094 3 Cl py
41 -1.628777 2 C py 46 -1.607111 2 C pz
64 -1.420014 3 Cl s 76 1.378319 3 Cl pz
39 1.350228 2 C s 42 1.330303 2 C pz
Vector 159 Occ=0.000000D+00 E= 2.532514D+00
MO Center= 2.5D-01, 4.6D-01, -5.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.632775 2 C px 41 -1.479323 2 C py
130 -1.439029 5 C s 235 1.224903 14 H s
86 1.167814 3 Cl dxz 215 1.113480 12 H s
6 1.091424 1 C s 92 -1.023902 3 Cl dxz
155 -1.020222 6 H s 44 0.926023 2 C px
Vector 160 Occ=0.000000D+00 E= 2.532524D+00
MO Center= 2.7D-01, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.683733 2 C pz 40 1.543439 2 C px
101 -1.460736 4 C s 195 1.232230 10 H s
85 -1.193699 3 Cl dxy 185 1.142015 9 H s
91 1.050093 3 Cl dxy 6 1.031001 1 C s
175 -0.979135 8 H s 46 0.961510 2 C pz
Vector 161 Occ=0.000000D+00 E= 2.676396D+00
MO Center= -1.4D-01, -5.8D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -2.268366 14 H s 215 2.132435 12 H s
205 -1.827755 11 H s 105 -1.755510 4 C s
155 -1.738870 6 H s 165 1.521374 7 H s
10 1.461160 1 C s 44 -1.468408 2 C px
46 -1.304401 2 C pz 185 1.204621 9 H s
Vector 162 Occ=0.000000D+00 E= 2.676408D+00
MO Center= -2.4D-01, -2.5D-01, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 2.235102 10 H s 175 2.004735 8 H s
185 -1.923487 9 H s 225 1.933061 13 H s
134 1.856190 5 C s 155 -1.458479 6 H s
45 -1.311120 2 C py 13 1.259702 1 C pz
165 -1.231365 7 H s 138 -1.219898 5 C s
Vector 163 Occ=0.000000D+00 E= 2.746736D+00
MO Center= 9.0D-02, 2.0D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.243575 2 C s 64 -4.025179 3 Cl s
80 -3.164389 3 Cl s 43 2.026588 2 C s
41 1.678133 2 C py 94 1.386938 3 Cl dyz
42 -1.368668 2 C pz 57 -1.315878 2 C dyz
75 1.077883 3 Cl py 63 1.011998 3 Cl s
Vector 164 Occ=0.000000D+00 E= 2.795241D+00
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.203056 2 C s 64 -7.022896 3 Cl s
39 -3.222134 2 C s 14 -2.826542 1 C s
109 -2.826496 4 C s 138 -2.828032 5 C s
41 1.942215 2 C py 63 1.813586 3 Cl s
165 1.789606 7 H s 205 1.788496 11 H s
Vector 165 Occ=0.000000D+00 E= 2.869653D+00
MO Center= -9.7D-02, -4.7D-01, 7.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.134640 5 C s 14 -3.313418 1 C s
155 -2.011868 6 H s 235 1.876954 14 H s
109 -1.822579 4 C s 185 -1.723156 9 H s
134 -1.507065 5 C s 215 1.478738 12 H s
12 1.018494 1 C py 10 0.972772 1 C s
Vector 166 Occ=0.000000D+00 E= 2.869685D+00
MO Center= -1.8D-01, -1.5D-01, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.880174 4 C s 14 -4.017815 1 C s
175 -2.077013 8 H s 195 2.014209 10 H s
215 -1.467937 12 H s 105 -1.434073 4 C s
10 1.180307 1 C s 185 1.172669 9 H s
40 1.027472 2 C px 13 -1.016657 1 C pz
Vector 167 Occ=0.000000D+00 E= 2.904909D+00
MO Center= -2.1D-01, -4.7D-01, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -2.200181 10 H s 175 2.187395 8 H s
185 2.187388 9 H s 215 -2.169284 12 H s
155 -2.112716 6 H s 235 2.109959 14 H s
106 2.087874 4 C px 135 -2.020837 5 C px
13 2.000517 1 C pz 110 -1.614704 4 C px
Vector 168 Occ=0.000000D+00 E= 2.905716D+00
MO Center= -5.7D-02, -4.7D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.197590 5 C s 225 2.349127 13 H s
134 -1.887965 5 C s 109 -1.723211 4 C s
41 -1.668453 2 C py 14 -1.568207 1 C s
137 -1.451931 5 C pz 42 -1.433648 2 C pz
205 -1.261424 11 H s 227 -1.187857 13 H s
Vector 169 Occ=0.000000D+00 E= 2.905740D+00
MO Center= -2.5D-01, -2.0D-01, 3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.836209 1 C s 109 -2.751574 4 C s
165 2.082892 7 H s 40 -2.040052 2 C px
205 -2.021267 11 H s 10 -1.670369 1 C s
105 1.619068 4 C s 42 -1.364739 2 C pz
107 -1.251424 4 C py 44 1.203059 2 C px
Vector 170 Occ=0.000000D+00 E= 2.908482D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.721359 2 C s 138 -4.071757 5 C s
14 -4.036319 1 C s 109 -4.032188 4 C s
225 -2.480714 13 H s 165 -2.453751 7 H s
205 -2.451557 11 H s 64 -2.282549 3 Cl s
134 1.715948 5 C s 10 1.695660 1 C s
Vector 171 Occ=0.000000D+00 E= 3.129662D+00
MO Center= -2.6D-01, -6.5D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.750979 1 C s 105 -4.331827 4 C s
14 -3.032849 1 C s 165 -3.032257 7 H s
109 2.765456 4 C s 205 2.764957 11 H s
40 1.883005 2 C px 215 1.826815 12 H s
185 1.741422 9 H s 235 -1.684110 14 H s
Vector 172 Occ=0.000000D+00 E= 3.129676D+00
MO Center= -3.1D-01, -5.9D-01, 5.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.243850 5 C s 138 -3.348961 5 C s
225 -3.347075 13 H s 105 -2.983955 4 C s
10 -2.258194 1 C s 175 1.976778 8 H s
195 1.960854 10 H s 109 1.905921 4 C s
205 1.905916 11 H s 41 1.508330 2 C py
Vector 173 Occ=0.000000D+00 E= 3.183556D+00
MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.995661 2 C s 64 2.432555 3 Cl s
80 -1.968948 3 Cl s 155 1.613159 6 H s
175 1.618767 8 H s 185 1.614758 9 H s
195 1.619051 10 H s 215 1.613776 12 H s
235 1.612718 14 H s 10 -1.536513 1 C s
Vector 174 Occ=0.000000D+00 E= 3.190787D+00
MO Center= -2.6D-01, -3.7D-01, 6.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.327472 6 H s 235 1.225975 14 H s
123 1.139362 4 C dyz 185 -1.073636 9 H s
105 1.051941 4 C s 109 -0.949920 4 C s
42 -0.921739 2 C pz 205 0.902814 11 H s
40 -0.886585 2 C px 25 0.880377 1 C dxy
Vector 175 Occ=0.000000D+00 E= 3.190796D+00
MO Center= -2.5D-01, -7.5D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.325039 8 H s 195 1.224732 10 H s
215 -1.074109 12 H s 134 1.058555 5 C s
138 -0.951866 5 C s 152 0.917417 5 C dyz
225 0.906350 13 H s 40 -0.880821 2 C px
26 -0.845807 1 C dxz 41 0.838389 2 C py
Vector 176 Occ=0.000000D+00 E= 3.269489D+00
MO Center= -2.6D-01, -5.6D-01, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.039731 6 H s 175 -1.040552 8 H s
185 -1.040600 9 H s 195 1.040940 10 H s
215 1.040500 12 H s 235 -1.039456 14 H s
153 -0.813866 5 C dzz 119 -0.808348 4 C dxx
148 0.807783 5 C dxx 27 -0.767310 1 C dyy
Vector 177 Occ=0.000000D+00 E= 3.354427D+00
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.008391 2 C s 14 -1.872287 1 C s
109 -1.872183 4 C s 138 -1.871433 5 C s
10 -1.787100 1 C s 105 -1.788215 4 C s
134 -1.788170 5 C s 64 1.677302 3 Cl s
35 1.377883 2 C s 155 1.179044 6 H s
Vector 178 Occ=0.000000D+00 E= 3.404761D+00
MO Center= -1.8D-01, -1.0D+00, 8.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.255317 5 C s 10 -5.336961 1 C s
136 3.090607 5 C py 105 -2.919775 4 C s
41 2.883303 2 C py 40 -2.659592 2 C px
11 -2.351157 1 C px 42 2.048514 2 C pz
138 1.841945 5 C s 130 -1.826344 5 C s
Vector 179 Occ=0.000000D+00 E= 3.404770D+00
MO Center= -3.9D-01, -2.3D-01, 9.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.845507 4 C s 10 -6.450464 1 C s
40 -3.213683 2 C px 108 -3.139685 4 C pz
42 -2.903171 2 C pz 11 -2.843558 1 C px
109 1.751964 4 C s 101 -1.740935 4 C s
122 -1.507029 4 C dyy 14 -1.440470 1 C s
Vector 180 Occ=0.000000D+00 E= 3.434298D+00
MO Center= -2.4D-01, -7.2D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.856932 12 H s 235 2.814313 14 H s
130 -2.472910 5 C s 225 2.383809 13 H s
175 -2.053669 8 H s 155 -1.912522 6 H s
148 -1.768583 5 C dxx 6 1.729552 1 C s
165 -1.666876 7 H s 27 1.429907 1 C dyy
Vector 181 Occ=0.000000D+00 E= 3.434342D+00
MO Center= -2.7D-01, -4.0D-01, 6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.809067 9 H s 195 2.751745 10 H s
101 -2.421487 4 C s 205 2.337590 11 H s
155 -2.195577 6 H s 175 -2.062507 8 H s
6 1.854099 1 C s 165 -1.789744 7 H s
119 -1.747678 4 C dxx 29 1.637546 1 C dzz
Vector 182 Occ=0.000000D+00 E= 3.488722D+00
MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.781820 6 H s 175 -1.781947 8 H s
185 -1.781489 9 H s 195 1.781217 10 H s
215 1.782850 12 H s 235 -1.782173 14 H s
106 -1.456032 4 C px 135 1.458157 5 C px
13 -1.381739 1 C pz 102 -1.346124 4 C px
Vector 183 Occ=0.000000D+00 E= 3.511464D+00
MO Center= -3.6D-01, -4.4D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.989102 4 C s 14 -3.393512 1 C s
205 -2.519513 11 H s 165 2.139112 7 H s
13 -1.674738 1 C pz 40 1.545048 2 C px
44 -1.426801 2 C px 206 -1.342967 11 H s
42 1.334402 2 C pz 9 -1.281614 1 C pz
Vector 184 Occ=0.000000D+00 E= 3.511508D+00
MO Center= -2.3D-01, -8.5D-01, 3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.264118 5 C s 225 -2.689539 13 H s
14 -2.652715 1 C s 165 1.673850 7 H s
12 1.659224 1 C py 109 -1.608865 4 C s
136 -1.514937 5 C py 132 -1.454421 5 C py
226 -1.434065 13 H s 41 -1.366817 2 C py
Vector 185 Occ=0.000000D+00 E= 3.522505D+00
MO Center= -2.1D-01, -4.5D-01, 3.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.953071 2 C s 43 4.261464 2 C s
109 -2.653145 4 C s 10 -2.633673 1 C s
14 -2.643114 1 C s 105 -2.636367 4 C s
134 -2.633367 5 C s 138 -2.643385 5 C s
41 2.119767 2 C py 42 -1.731457 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.549174D+00
MO Center= -2.7D-01, -5.9D-01, 4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.098974 4 C s 42 -1.694368 2 C pz
40 -1.432371 2 C px 10 -1.383445 1 C s
155 1.253976 6 H s 185 -1.100676 9 H s
235 1.095086 14 H s 205 -1.032220 11 H s
120 1.024145 4 C dxy 101 1.017278 4 C s
Vector 187 Occ=0.000000D+00 E= 3.549196D+00
MO Center= -2.7D-01, -6.0D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009910 5 C s 40 -1.668076 2 C px
10 -1.617794 1 C s 41 1.417177 2 C py
175 1.267163 8 H s 215 -1.184092 12 H s
150 -1.002599 5 C dxz 225 -0.991266 13 H s
195 0.984800 10 H s 102 -0.978259 4 C px
Vector 188 Occ=0.000000D+00 E= 3.559992D+00
MO Center= -2.6D-01, -5.7D-01, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.589031 2 C s 39 8.050286 2 C s
80 -4.888233 3 Cl s 10 -3.542601 1 C s
105 -3.537112 4 C s 134 -3.544487 5 C s
14 -2.924789 1 C s 109 -2.922921 4 C s
138 -2.926131 5 C s 11 -2.291645 1 C px
Vector 189 Occ=0.000000D+00 E= 3.599926D+00
MO Center= -2.3D-01, -5.3D-01, 2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.102159 4 C s 14 -2.051011 1 C s
205 1.753857 11 H s 135 -1.578793 5 C px
46 -1.488949 2 C pz 101 -1.457186 4 C s
12 -1.392221 1 C py 42 1.386363 2 C pz
8 -1.378943 1 C py 235 1.377563 14 H s
Vector 190 Occ=0.000000D+00 E= 3.599958D+00
MO Center= -1.9D-01, -4.0D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.974351 5 C s 14 -2.397995 1 C s
225 1.681449 13 H s 106 -1.561129 4 C px
44 -1.469386 2 C px 13 1.410130 1 C pz
130 -1.397253 5 C s 9 1.374484 1 C pz
195 1.378898 10 H s 40 1.367653 2 C px
Vector 191 Occ=0.000000D+00 E= 3.669620D+00
MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.662842 2 C s 43 -2.920902 2 C s
35 -2.194533 2 C s 165 -1.907259 7 H s
205 -1.907199 11 H s 225 -1.907159 13 H s
53 -1.738262 2 C dxx 57 -1.591925 2 C dyz
58 -1.291728 2 C dzz 103 -1.268546 4 C py
Vector 192 Occ=0.000000D+00 E= 3.690323D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.400534 1 C dxz 25 1.140215 1 C dxy
102 -1.123276 4 C px 131 1.120286 5 C px
9 -1.066009 1 C pz 121 -1.005986 4 C dxz
123 0.970340 4 C dyz 149 -0.947352 5 C dxy
8 -0.866318 1 C py 152 -0.824588 5 C dyz
Vector 193 Occ=0.000000D+00 E= 3.693394D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.997474 2 C s 35 2.860995 2 C s
39 -2.462733 2 C s 53 2.229594 2 C dxx
165 -2.073462 7 H s 205 -2.072373 11 H s
225 -2.075090 13 H s 57 1.942408 2 C dyz
132 -1.951252 5 C py 104 1.836258 4 C pz
Vector 194 Occ=0.000000D+00 E= 3.720287D+00
MO Center= -1.9D-01, -4.4D-01, 4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.933005 9 H s 195 2.930949 10 H s
105 -2.544553 4 C s 123 -1.955004 4 C dyz
215 -1.694284 12 H s 175 -1.664296 8 H s
119 -1.443392 4 C dxx 26 1.350639 1 C dxz
103 -1.354154 4 C py 152 1.329660 5 C dyz
Vector 195 Occ=0.000000D+00 E= 3.720339D+00
MO Center= -2.3D-01, -4.8D-01, 3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.667230 6 H s 235 -2.651761 14 H s
175 2.426015 8 H s 215 -2.403051 12 H s
10 -2.209984 1 C s 134 2.193405 5 C s
25 1.626060 1 C dxy 28 -1.447617 1 C dyz
148 1.377111 5 C dxx 8 -1.232008 1 C py
Vector 196 Occ=0.000000D+00 E= 3.736934D+00
MO Center= -2.1D-01, -4.5D-01, 3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.513392 11 H s 54 2.372916 2 C dxy
165 -2.043977 7 H s 101 -1.848718 4 C s
175 -1.696060 8 H s 195 1.541166 10 H s
57 1.515286 2 C dyz 6 1.504551 1 C s
48 -1.402314 2 C dxy 215 -1.393827 12 H s
Vector 197 Occ=0.000000D+00 E= 3.736965D+00
MO Center= -2.1D-01, -4.6D-01, 3.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.629141 2 C dxz 225 -2.630743 13 H s
130 1.939995 5 C s 165 1.722199 7 H s
155 1.699968 6 H s 185 1.539864 9 H s
151 1.523884 5 C dyy 49 -1.479944 2 C dxz
26 1.404504 1 C dxz 235 -1.403039 14 H s
Vector 198 Occ=0.000000D+00 E= 3.787494D+00
MO Center= -7.9D-02, -7.8D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.576598 2 C dzz 101 -1.555341 4 C s
53 -1.543726 2 C dxx 235 -1.520725 14 H s
215 1.446533 12 H s 6 1.425198 1 C s
27 1.312044 1 C dyy 122 -1.228205 4 C dyy
155 -1.233828 6 H s 55 1.181513 2 C dxz
Vector 199 Occ=0.000000D+00 E= 3.787516D+00
MO Center= -3.7D-01, -2.0D-01, 6.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.719035 5 C s 195 1.548952 10 H s
56 -1.495295 2 C dyy 175 1.497861 8 H s
55 1.376333 2 C dxz 29 -1.349928 1 C dzz
54 1.353128 2 C dxy 185 -1.132383 9 H s
57 -1.074343 2 C dyz 119 -1.078070 4 C dxx
Vector 200 Occ=0.000000D+00 E= 3.844742D+00
MO Center= -5.3D-01, -9.3D-01, 3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.810774 8 H s 215 1.810670 12 H s
105 1.517713 4 C s 9 1.161316 1 C pz
26 -1.145192 1 C dxz 205 -1.116086 11 H s
153 -1.059461 5 C dzz 133 1.053385 5 C pz
42 1.019900 2 C pz 195 -0.956872 10 H s
Vector 201 Occ=0.000000D+00 E= 3.844754D+00
MO Center= -1.8D-01, -6.2D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.599102 6 H s 235 -1.594036 14 H s
185 1.543289 9 H s 195 -1.538631 10 H s
10 -1.313167 1 C s 134 1.316523 5 C s
102 1.223675 4 C px 40 1.071609 2 C px
25 1.041817 1 C dxy 131 1.033451 5 C px
Vector 202 Occ=0.000000D+00 E= 3.903904D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.576224 1 C dxz 149 -0.536440 5 C dxy
121 -0.533717 4 C dxz 25 0.470190 1 C dxy
110 -0.446777 4 C px 139 0.446931 5 C px
17 -0.424034 1 C pz 152 -0.407537 5 C dyz
157 0.401973 6 H s 177 -0.401962 8 H s
Vector 203 Occ=0.000000D+00 E= 3.983147D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.842960 2 C s 80 3.667388 3 Cl s
45 -2.157952 2 C py 41 -1.936386 2 C py
57 1.785740 2 C dyz 46 1.761624 2 C pz
42 1.579023 2 C pz 10 -1.362176 1 C s
35 -1.365292 2 C s 105 -1.362773 4 C s
Vector 204 Occ=0.000000D+00 E= 4.009383D+00
MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.808137 4 C px 135 -0.808393 5 C px
26 0.780683 1 C dxz 13 0.766511 1 C pz
25 0.637093 1 C dxy 12 0.625739 1 C py
121 -0.614861 4 C dxz 149 -0.593827 5 C dxy
137 -0.563396 5 C pz 123 0.538549 4 C dyz
Vector 205 Occ=0.000000D+00 E= 4.026241D+00
MO Center= -2.4D-01, -5.7D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.096763 4 C s 14 -4.756781 1 C s
138 -2.341923 5 C s 46 -2.124949 2 C pz
105 1.946140 4 C s 44 -1.824924 2 C px
10 -1.305690 1 C s 112 -1.255770 4 C pz
185 -1.035215 9 H s 195 -1.032943 10 H s
Vector 206 Occ=0.000000D+00 E= 4.026265D+00
MO Center= -2.0D-01, -3.8D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.843999 5 C s 14 -5.449670 1 C s
44 -2.089287 2 C px 134 1.875721 5 C s
45 1.795278 2 C py 10 -1.492984 1 C s
109 -1.395033 4 C s 15 -1.113818 1 C px
140 1.103010 5 C py 46 1.032108 2 C pz
Vector 207 Occ=0.000000D+00 E= 4.038115D+00
MO Center= 1.9D-01, -1.2D+00, 5.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.261270 5 C s 105 -0.963305 4 C s
137 0.880868 5 C pz 155 0.702269 6 H s
225 -0.692586 13 H s 135 -0.675317 5 C px
185 0.635497 9 H s 107 0.618182 4 C py
232 -0.601868 13 H py 175 -0.589498 8 H s
Vector 208 Occ=0.000000D+00 E= 4.038126D+00
MO Center= -9.6D-01, -5.0D-01, 7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.283044 1 C s 105 -0.895689 4 C s
12 -0.798958 1 C py 44 0.743209 2 C px
171 -0.716574 7 H px 235 0.708330 14 H s
107 0.702284 4 C py 165 -0.705450 7 H s
54 0.672609 2 C dxy 195 0.655108 10 H s
Vector 209 Occ=0.000000D+00 E= 4.106039D+00
MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.836861 2 C s 80 -3.255195 3 Cl s
57 -1.352699 2 C dyz 137 -1.021024 5 C pz
107 0.986734 4 C py 12 0.831609 1 C py
64 0.834009 3 Cl s 51 0.821648 2 C dyz
35 0.800998 2 C s 56 0.795076 2 C dyy
Vector 210 Occ=0.000000D+00 E= 4.113954D+00
MO Center= -1.8D-01, -4.9D-01, 5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.902089 1 C s 138 -1.895022 5 C s
11 -1.444018 1 C px 136 1.415896 5 C py
10 -1.372296 1 C s 134 1.368360 5 C s
40 -1.046424 2 C px 166 -0.823201 7 H s
226 0.820060 13 H s 44 -0.790392 2 C px
Vector 211 Occ=0.000000D+00 E= 4.113976D+00
MO Center= -3.3D-01, -6.2D-01, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.193655 4 C s 108 1.632463 4 C pz
105 -1.582122 4 C s 138 -1.101525 5 C s
14 -1.090326 1 C s 42 0.994408 2 C pz
206 -0.949180 11 H s 101 0.874140 4 C s
11 0.830307 1 C px 134 0.795766 5 C s
Vector 212 Occ=0.000000D+00 E= 4.164828D+00
MO Center= -4.8D-01, -1.0D+00, 8.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.086614 4 C px 135 -1.083207 5 C px
13 1.030868 1 C pz 12 0.840429 1 C py
137 -0.754745 5 C pz 107 -0.715570 4 C py
211 -0.578336 11 H px 231 0.576409 13 H px
173 -0.549333 7 H pz 208 0.500482 11 H px
Vector 213 Occ=0.000000D+00 E= 4.168646D+00
MO Center= -1.6D-01, -6.7D-01, 6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.995108 2 C px 14 1.982852 1 C s
10 1.802585 1 C s 138 -1.242772 5 C s
134 -1.130928 5 C s 135 1.057717 5 C px
106 1.004849 4 C px 11 0.808435 1 C px
6 -0.778717 1 C s 12 -0.743821 1 C py
Vector 214 Occ=0.000000D+00 E= 4.168657D+00
MO Center= -4.4D-01, -6.5D-01, 4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.863527 4 C s 46 1.707571 2 C pz
105 -1.694203 4 C s 138 1.571172 5 C s
134 1.428988 5 C s 45 1.255685 2 C py
137 1.068825 5 C pz 107 0.968719 4 C py
55 -0.889769 2 C dxz 13 0.841928 1 C pz
Vector 215 Occ=0.000000D+00 E= 4.186455D+00
MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.116747 3 Cl s 45 -1.672624 2 C py
80 1.587223 3 Cl s 46 1.362128 2 C pz
57 -0.983842 2 C dyz 28 0.975351 1 C dyz
150 0.932902 5 C dxz 90 -0.921430 3 Cl dxx
120 -0.908836 4 C dxy 95 -0.871795 3 Cl dzz
Vector 216 Occ=0.000000D+00 E= 4.198095D+00
MO Center= -3.2D-01, -8.3D-01, 7.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.194605 5 C s 14 -0.962249 1 C s
137 0.911757 5 C pz 55 0.747694 2 C dxz
13 -0.728200 1 C pz 225 -0.662811 13 H s
26 0.657839 1 C dxz 243 -0.587754 14 H pz
12 0.584730 1 C py 240 0.555876 14 H pz
Vector 217 Occ=0.000000D+00 E= 4.198120D+00
MO Center= -1.8D-01, -2.8D-01, 8.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.242018 4 C s 107 -1.008958 4 C py
14 -0.821337 1 C s 12 0.748511 1 C py
54 -0.741678 2 C dxy 205 -0.691717 11 H s
25 -0.664652 1 C dxy 202 0.649819 10 H py
199 -0.610984 10 H py 120 -0.521666 4 C dxy
Vector 218 Occ=0.000000D+00 E= 4.314829D+00
MO Center= 3.9D-01, -6.9D-01, 8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.883606 4 C s 105 3.557632 4 C s
138 -3.303991 5 C s 134 -3.027422 5 C s
215 1.280412 12 H s 42 1.267617 2 C pz
185 -1.260436 9 H s 206 -1.077325 11 H s
104 1.018822 4 C pz 41 0.940200 2 C py
Vector 219 Occ=0.000000D+00 E= 4.314838D+00
MO Center= -9.7D-01, -5.8D-01, 2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.150706 1 C s 10 3.801974 1 C s
138 -2.576134 5 C s 134 -2.359762 5 C s
109 -1.574158 4 C s 40 -1.486442 2 C px
105 -1.442476 4 C s 7 -1.248634 1 C px
235 1.215831 14 H s 155 -1.161642 6 H s
Vector 220 Occ=0.000000D+00 E= 4.393605D+00
MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.069620 2 C s 39 6.020098 2 C s
64 -3.647769 3 Cl s 80 -3.240548 3 Cl s
14 -2.625053 1 C s 109 -2.625052 4 C s
138 -2.624820 5 C s 35 -2.045927 2 C s
41 -1.433985 2 C py 42 1.169795 2 C pz
Vector 221 Occ=0.000000D+00 E= 4.506392D+00
MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.909391 3 Cl s 43 3.712760 2 C s
39 2.899381 2 C s 14 1.956677 1 C s
109 1.956807 4 C s 138 1.956400 5 C s
156 -1.106565 6 H s 176 -1.106711 8 H s
186 -1.106639 9 H s 196 -1.106625 10 H s
Vector 222 Occ=0.000000D+00 E= 4.619129D+00
MO Center= 4.5D-01, 1.0D+00, -8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.160287 3 Cl s 63 6.868562 3 Cl s
43 -4.441812 2 C s 90 -4.331889 3 Cl dxx
93 -4.321702 3 Cl dyy 95 -4.326040 3 Cl dzz
62 -3.759448 3 Cl s 80 -3.726500 3 Cl s
84 -3.208845 3 Cl dxx 87 -3.189045 3 Cl dyy
Vector 223 Occ=0.000000D+00 E= 4.757912D+00
MO Center= -7.7D-02, -1.0D+00, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.144498 5 C s 14 -1.825846 1 C s
130 1.449069 5 C s 109 -1.318766 4 C s
132 1.190516 5 C py 151 1.160667 5 C dyy
37 1.032704 2 C py 153 1.010312 5 C dzz
41 0.995023 2 C py 148 0.900927 5 C dxx
Vector 224 Occ=0.000000D+00 E= 4.757946D+00
MO Center= -4.6D-01, -1.7D-01, 8.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.869121 4 C s 14 -2.577059 1 C s
101 1.322494 4 C s 36 -1.194707 2 C px
6 -1.187745 1 C s 104 -1.157429 4 C pz
40 -1.150949 2 C px 7 -1.142538 1 C px
124 1.074016 4 C dzz 122 0.989680 4 C dyy
Vector 225 Occ=0.000000D+00 E= 5.042001D+00
MO Center= -5.1D-01, -2.9D-01, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.893907 4 C py 117 0.880909 4 C dyz
22 -0.758474 1 C dyz 8 -0.747780 1 C py
205 0.736948 11 H s 165 -0.601892 7 H s
206 -0.590576 11 H s 209 0.537773 11 H py
114 -0.532143 4 C dxy 19 0.521069 1 C dxy
Vector 226 Occ=0.000000D+00 E= 5.042047D+00
MO Center= -2.4D-01, -1.4D+00, 8.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.841260 5 C pz 225 -0.773186 13 H s
146 -0.744738 5 C dyz 229 -0.625871 13 H py
226 0.619300 13 H s 9 -0.597112 1 C pz
22 0.598711 1 C dyz 138 -0.522837 5 C s
165 0.503637 7 H s 144 -0.499505 5 C dxz
Vector 227 Occ=0.000000D+00 E= 5.051607D+00
MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.528548 4 C px 131 -0.528352 5 C px
198 0.517310 10 H px 238 -0.517223 14 H px
9 0.501596 1 C pz 180 0.483294 8 H pz
220 -0.481637 12 H pz 20 -0.459926 1 C dxz
113 0.459627 4 C dxx 142 -0.459553 5 C dxx
Vector 228 Occ=0.000000D+00 E= 5.151254D+00
MO Center= -8.8D-01, -5.6D-01, -2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.443472 4 C s 138 -1.687039 5 C s
46 -1.151925 2 C pz 55 1.089824 2 C dxz
9 1.074171 1 C pz 155 -1.039412 6 H s
54 0.992048 2 C dxy 235 -0.987698 14 H s
101 -0.938090 4 C s 8 0.827752 1 C py
Vector 229 Occ=0.000000D+00 E= 5.151259D+00
MO Center= 5.0D-01, -2.8D-01, 9.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.384458 1 C s 138 -1.847718 5 C s
44 1.289996 2 C px 102 -1.162002 4 C px
185 -1.025165 9 H s 215 -0.952372 12 H s
6 -0.915746 1 C s 131 -0.878943 5 C px
53 0.863556 2 C dxx 57 -0.865441 2 C dyz
Vector 230 Occ=0.000000D+00 E= 5.194195D+00
MO Center= -4.0D-01, -8.7D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.809311 3 Cl s 57 -1.564324 2 C dyz
64 -1.142472 3 Cl s 39 -0.997263 2 C s
165 0.961422 7 H s 205 0.960907 11 H s
225 0.961672 13 H s 28 0.951473 1 C dyz
103 0.933019 4 C py 8 0.896139 1 C py
Vector 231 Occ=0.000000D+00 E= 8.817258D+00
MO Center= -7.4D-01, -8.1D-01, -3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.920737 1 C s 134 -5.205094 5 C s
6 4.692326 1 C s 130 -4.123825 5 C s
21 -2.404881 1 C dyy 23 -2.411560 1 C dzz
18 -2.377400 1 C dxx 27 -2.120899 1 C dyy
147 2.118599 5 C dzz 142 2.104848 5 C dxx
Vector 232 Occ=0.000000D+00 E= 8.817262D+00
MO Center= 2.0D-01, -3.9D-01, 1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.422867 4 C s 101 5.089977 4 C s
134 -3.833291 5 C s 130 -3.036982 5 C s
113 -2.606787 4 C dxx 116 -2.610597 4 C dyy
10 -2.591662 1 C s 118 -2.586206 4 C dzz
119 -2.263679 4 C dxx 122 -2.263039 4 C dyy
Vector 233 Occ=0.000000D+00 E= 8.837885D+00
MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.447728 2 C s 43 -8.324278 2 C s
35 4.939261 2 C s 56 -3.063579 2 C dyy
58 -3.037905 2 C dzz 53 -3.002934 2 C dxx
50 -2.964235 2 C dyy 52 -2.962544 2 C dzz
10 -2.946993 1 C s 47 -2.960274 2 C dxx
Vector 234 Occ=0.000000D+00 E= 8.870007D+00
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.487798 2 C s 39 -5.781504 2 C s
6 -3.813013 1 C s 101 -3.813322 4 C s
130 -3.814292 5 C s 10 -2.943750 1 C s
105 -2.943968 4 C s 134 -2.945359 5 C s
14 -2.608417 1 C s 109 -2.608266 4 C s
Vector 235 Occ=0.000000D+00 E= 1.437576D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.356897 3 Cl s 63 4.874342 3 Cl s
61 -3.142826 3 Cl s 43 -2.832808 2 C s
84 -2.642144 3 Cl dxx 87 -2.644142 3 Cl dyy
89 -2.643296 3 Cl dzz 90 -2.115826 3 Cl dxx
93 -2.104025 3 Cl dyy 95 -2.109020 3 Cl dzz
Vector 236 Occ=0.000000D+00 E= 2.614668D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.561259 3 Cl px 65 2.543383 3 Cl px
69 -2.064620 3 Cl py 66 -2.050211 3 Cl py
71 -1.842513 3 Cl px 72 1.485243 3 Cl py
70 -1.098485 3 Cl pz 67 -1.090818 3 Cl pz
138 -1.067472 5 C s 74 1.032009 3 Cl px
Vector 237 Occ=0.000000D+00 E= 2.614672D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.559453 3 Cl pz 67 2.541591 3 Cl pz
68 2.032896 3 Cl px 65 2.018708 3 Cl px
73 -1.841219 3 Cl pz 71 -1.462424 3 Cl px
69 1.160142 3 Cl py 66 1.152046 3 Cl py
109 -1.135013 4 C s 76 1.031295 3 Cl pz
Vector 238 Occ=0.000000D+00 E= 2.742524D+01
MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.632255 3 Cl py 69 2.620072 3 Cl py
67 -2.147063 3 Cl pz 70 -2.137126 3 Cl pz
72 -2.085118 3 Cl py 39 2.023122 2 C s
43 -1.721575 2 C s 73 1.700777 3 Cl pz
75 1.613334 3 Cl py 80 1.551563 3 Cl s
Vector 239 Occ=0.000000D+00 E= 3.530138D+01
MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.950160 2 C s 43 -8.846371 2 C s
6 3.393664 1 C s 101 3.394612 4 C s
130 3.392964 5 C s 14 3.092696 1 C s
109 3.092694 4 C s 138 3.092681 5 C s
53 -2.839043 2 C dxx 56 -2.823175 2 C dyy
Vector 240 Occ=0.000000D+00 E= 3.538103D+01
MO Center= -2.9D-01, -1.1D+00, -8.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.279976 5 C s 10 -5.426431 1 C s
130 4.370025 5 C s 126 -3.569861 5 C s
6 -3.256903 1 C s 2 2.660699 1 C s
148 -2.439793 5 C dxx 151 -2.313157 5 C dyy
153 -2.285411 5 C dzz 147 -2.187063 5 C dzz
Vector 241 Occ=0.000000D+00 E= 3.538114D+01
MO Center= -2.5D-01, -1.4D-01, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.336318 4 C s 10 -5.273060 1 C s
101 4.402999 4 C s 97 -3.596986 4 C s
6 -3.165364 1 C s 2 2.585730 1 C s
119 -2.452300 4 C dxx 124 -2.345850 4 C dzz
122 -2.293996 4 C dyy 116 -2.208042 4 C dyy
Vector 242 Occ=0.000000D+00 E= 3.578731D+01
MO Center= -1.8D-01, -3.9D-01, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.962677 2 C s 43 -8.795100 2 C s
10 -4.600173 1 C s 105 -4.599533 4 C s
134 -4.600018 5 C s 31 -3.779898 2 C s
35 3.648680 2 C s 56 -3.100217 2 C dyy
58 -3.038875 2 C dzz 53 -2.955056 2 C dxx
Vector 243 Occ=0.000000D+00 E= 2.211506D+02
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979147 3 Cl s 61 -1.766761 3 Cl s
59 -1.555304 3 Cl s 64 1.209627 3 Cl s
63 1.087317 3 Cl s 62 0.775312 3 Cl s
43 -0.665125 2 C s 84 -0.624941 3 Cl dxx
87 -0.625359 3 Cl dyy 89 -0.625182 3 Cl dzz
center of mass
--------------
x = 0.06716843 y = 0.14729460 z = -0.12013703
moments of inertia (a.u.)
------------------
586.509297938596 -51.385434216731 41.900349257360
-51.385434216731 497.316548758809 91.855661044072
41.900349257360 91.855661044072 535.029069163108
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.322208 -0.159700 -0.159700 -0.002808
1 0 1 0 -0.706252 -0.351784 -0.351784 -0.002684
1 0 0 1 0.576043 0.286973 0.286973 0.002098
2 2 0 0 -29.678580 -85.415724 -85.415724 141.152868
2 1 1 0 -0.430217 -11.671849 -11.671849 22.913482
2 1 0 1 0.350866 9.516386 9.516386 -18.681905
2 0 2 0 -30.425319 -105.675642 -105.675642 180.925964
2 0 1 1 0.769245 20.863412 20.863412 -40.957578
2 0 0 2 -30.109587 -97.108818 -97.108818 164.108050
Line search:
step= 1.00 grad=-3.5D-08 hess=-3.4D-06 energy= -618.147511 mode=accept
new step= 1.00 predicted energy= -618.147511
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 -1.64659421 -0.22034166 0.17964614
2 C 6.0000 -0.12499423 -0.27394580 0.22345370
3 Cl 17.0000 0.49788755 1.09136081 -0.89013323
4 C 6.0000 0.41484806 0.01282456 1.61858572
5 C 6.0000 0.41482096 -1.58300699 -0.33786693
6 H 1.0000 -2.01653310 0.73884152 0.53743455
7 H 1.0000 -2.05333897 -1.00612536 0.82061287
8 H 1.0000 -2.01642181 -0.37822341 -0.83188322
9 H 1.0000 0.06048884 0.97376980 1.98723864
10 H 1.0000 1.50332728 0.01999340 1.62496978
11 H 1.0000 0.07241090 -0.76563853 2.30450554
12 H 1.0000 0.06036175 -1.75112497 -1.35322817
13 H 1.0000 0.07234949 -2.41121728 0.28703077
14 H 1.0000 1.50329812 -1.58800976 -0.34621745
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 239.7613418890
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0028075765 -0.0026837265 0.0020980923
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 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 : 14
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 243
number of shells: 113
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 15.0 434
Grid pruning is: on
Number of quadrature shells: 689
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=b3lyp formula=C4Cl1H9 charge=0 mult=1
Time after variat. SCF: 12.1
Time prior to 1st pass: 12.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.85 96846004
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475112989 -8.58D+02 4.65D-06 1.19D-08 12.6
d= 0,ls=0.0,diis 2 -618.1475112955 3.39D-09 2.43D-06 3.43D-08 13.1
Total DFT energy = -618.147511295488
One electron energy = -1322.609129047645
Coulomb energy = 518.058509460790
Exchange-Corr. energy = -53.358233597671
Nuclear repulsion energy = 239.761341889039
Numeric. integr. density = 49.999997800014
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015265D+02
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653933 3 Cl s 59 0.411634 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.025213D+01
MO Center= -1.2D-01, -2.7D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565387 2 C s 31 0.453114 2 C s
39 0.109581 2 C s 43 -0.076956 2 C s
56 -0.027741 2 C dyy 58 -0.027365 2 C dzz
53 -0.026851 2 C dxx
Vector 3 Occ=2.000000D+00 E=-1.017637D+01
MO Center= -5.3D-01, -9.6D-02, 9.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.414991 4 C s 1 0.383204 1 C s
97 -0.332585 4 C s 2 0.307110 1 C s
105 -0.047620 4 C s 10 0.044211 1 C s
Vector 4 Occ=2.000000D+00 E=-1.017637D+01
MO Center= -1.1D-01, -9.4D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.422165 5 C s 126 0.338334 5 C s
1 -0.285559 1 C s 96 -0.244255 4 C s
2 -0.228855 1 C s 97 -0.195753 4 C s
134 0.049619 5 C s 10 -0.031799 1 C s
105 -0.027048 4 C s
Vector 5 Occ=2.000000D+00 E=-1.017636D+01
MO Center= -1.7D-01, -7.6D-01, 3.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.375287 5 C s 1 0.301726 1 C s
126 0.300770 5 C s 96 0.295889 4 C s
2 0.241817 1 C s 97 0.237139 4 C s
39 0.034770 2 C s 134 0.033671 5 C s
10 0.025208 1 C s
Vector 6 Occ=2.000000D+00 E=-9.441105D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612212 3 Cl s 61 0.500736 3 Cl s
60 -0.327278 3 Cl s 59 -0.121773 3 Cl s
Vector 7 Occ=2.000000D+00 E=-7.204993D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.901220 3 Cl py 67 -0.735055 3 Cl pz
65 0.411149 3 Cl px 69 0.243705 3 Cl py
70 -0.198772 3 Cl pz 68 0.111182 3 Cl px
72 0.038649 3 Cl py 73 -0.031523 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.196012D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.987256 3 Cl pz 66 0.710510 3 Cl py
70 0.266877 3 Cl pz 65 0.207618 3 Cl px
69 0.192067 3 Cl py 68 0.056124 3 Cl px
73 0.041732 3 Cl pz 72 0.030034 3 Cl py
Vector 9 Occ=2.000000D+00 E=-7.196011D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.144700 3 Cl px 66 -0.452789 3 Cl py
68 0.309438 3 Cl px 69 -0.122399 3 Cl py
67 0.085136 3 Cl pz 71 0.048388 3 Cl px
Vector 10 Occ=2.000000D+00 E=-8.673701D-01
MO Center= 3.5D-02, 7.8D-02, -6.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.396482 3 Cl s 35 0.331348 2 C s
62 -0.224016 3 Cl s 43 -0.165668 2 C s
64 0.152350 3 Cl s 6 0.144654 1 C s
101 0.144652 4 C s 130 0.144645 5 C s
61 -0.124652 3 Cl s 80 0.124071 3 Cl s
Vector 11 Occ=2.000000D+00 E=-7.670412D-01
MO Center= 1.5D-01, 3.2D-01, -2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.562097 3 Cl s 62 -0.313979 3 Cl s
64 0.235496 3 Cl s 43 0.185750 2 C s
61 -0.174127 3 Cl s 6 -0.153870 1 C s
101 -0.153858 4 C s 130 -0.153907 5 C s
35 -0.126583 2 C s 39 -0.102953 2 C s
Vector 12 Occ=2.000000D+00 E=-7.079034D-01
MO Center= -6.7D-02, -2.4D-01, 1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.371461 4 C s 6 -0.218084 1 C s
130 -0.153349 5 C s 97 -0.133943 4 C s
105 0.124676 4 C s 96 -0.089468 4 C s
38 0.086427 2 C pz 195 0.083989 10 H s
185 0.081264 9 H s 205 0.079497 11 H s
Vector 13 Occ=2.000000D+00 E=-7.078971D-01
MO Center= -4.6D-01, -9.2D-01, -5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.340372 5 C s 6 -0.302996 1 C s
126 -0.122734 5 C s 134 0.114253 5 C s
2 0.109259 1 C s 10 -0.101718 1 C s
36 0.087940 2 C px 125 -0.081981 5 C s
235 0.081309 14 H s 155 -0.075349 6 H s
Vector 14 Occ=2.000000D+00 E=-5.579150D-01
MO Center= -1.6D-01, -3.6D-01, 2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.435100 2 C s 35 -0.371930 2 C s
63 0.168372 3 Cl s 6 0.131666 1 C s
101 0.131664 4 C s 130 0.131648 5 C s
7 -0.118449 1 C px 31 0.114648 2 C s
64 0.114159 3 Cl s 80 -0.112537 3 Cl s
Vector 15 Occ=2.000000D+00 E=-4.754291D-01
MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.167320 3 Cl s 75 0.132645 3 Cl py
63 0.129736 3 Cl s 103 -0.117217 4 C py
37 -0.115071 2 C py 133 0.113525 5 C pz
76 -0.108200 3 Cl pz 8 -0.104476 1 C py
38 0.093838 2 C pz 41 -0.091550 2 C py
Vector 16 Occ=2.000000D+00 E=-4.610021D-01
MO Center= -3.3D-01, -5.2D-01, 2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.137911 2 C pz 131 0.134770 5 C px
9 0.133094 1 C pz 104 -0.129159 4 C pz
155 0.125338 6 H s 235 0.119862 14 H s
105 -0.116769 4 C s 127 0.096067 5 C px
5 0.095231 1 C pz 42 0.095133 2 C pz
Vector 17 Occ=2.000000D+00 E=-4.609955D-01
MO Center= -9.8D-02, -4.2D-01, 5.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.150339 2 C px 102 0.139703 4 C px
7 -0.124470 1 C px 185 -0.122569 9 H s
132 0.115624 5 C py 195 0.112585 10 H s
10 0.108155 1 C s 215 -0.104526 12 H s
40 0.103685 2 C px 32 0.101352 2 C px
Vector 18 Occ=2.000000D+00 E=-4.106456D-01
MO Center= -2.5D-01, -3.4D-01, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -0.186622 11 H s 103 0.181057 4 C py
8 -0.149564 1 C py 204 -0.133091 11 H s
99 0.129806 4 C py 165 0.126623 7 H s
107 0.120334 4 C py 4 -0.108029 1 C py
12 -0.099537 1 C py 104 -0.096509 4 C pz
Vector 19 Occ=2.000000D+00 E=-4.106381D-01
MO Center= -3.9D-01, -1.1D+00, 9.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.180862 13 H s 133 0.158339 5 C pz
9 -0.143480 1 C pz 165 -0.142385 7 H s
224 0.128988 13 H s 132 -0.126014 5 C py
129 0.113608 5 C pz 137 0.106956 5 C pz
5 -0.103755 1 C pz 164 -0.101546 7 H s
Vector 20 Occ=2.000000D+00 E=-3.836297D-01
MO Center= -2.2D-01, -4.7D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.146150 4 C px 131 -0.146182 5 C px
9 0.138719 1 C pz 155 0.122084 6 H s
175 -0.122082 8 H s 185 -0.122066 9 H s
195 0.122059 10 H s 215 0.122082 12 H s
235 -0.122081 14 H s 8 0.113176 1 C py
Vector 21 Occ=2.000000D+00 E=-3.620255D-01
MO Center= -1.9D-01, -4.5D-01, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.149573 2 C pz 36 0.137003 2 C px
104 -0.135167 4 C pz 175 0.130183 8 H s
7 -0.128457 1 C px 102 -0.128110 4 C px
215 0.123789 12 H s 42 0.115142 2 C pz
9 -0.112579 1 C pz 133 -0.107386 5 C pz
Vector 22 Occ=2.000000D+00 E=-3.620230D-01
MO Center= -1.9D-01, -3.8D-01, 3.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.144718 2 C px 7 0.135702 1 C px
37 0.131460 2 C py 131 0.132020 5 C px
155 -0.129032 6 H s 185 -0.121241 9 H s
132 -0.112427 5 C py 40 -0.111399 2 C px
8 -0.108420 1 C py 133 -0.107518 5 C pz
Vector 23 Occ=2.000000D+00 E=-3.523538D-01
MO Center= 4.8D-02, 1.1D-01, -8.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.279340 3 Cl py 76 -0.227890 3 Cl pz
66 -0.181820 3 Cl py 67 0.148331 3 Cl pz
64 0.145615 3 Cl s 78 0.143887 3 Cl py
72 0.136928 3 Cl py 37 -0.132940 2 C py
80 -0.129153 3 Cl s 74 0.127452 3 Cl px
Vector 24 Occ=2.000000D+00 E=-2.928413D-01
MO Center= 4.2D-01, 9.1D-01, -6.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.401610 3 Cl pz 74 0.294942 3 Cl px
79 0.281874 3 Cl pz 67 -0.250098 3 Cl pz
77 0.207004 3 Cl px 75 0.193010 3 Cl py
73 0.189519 3 Cl pz 65 -0.183673 3 Cl px
71 0.139184 3 Cl px 78 0.135462 3 Cl py
Vector 25 Occ=2.000000D+00 E=-2.928397D-01
MO Center= 3.9D-01, 8.6D-01, -7.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.408436 3 Cl px 75 -0.309617 3 Cl py
77 0.286665 3 Cl px 65 -0.254350 3 Cl px
78 -0.217308 3 Cl py 66 0.192811 3 Cl py
71 0.192740 3 Cl px 76 -0.151150 3 Cl pz
72 -0.146108 3 Cl py 79 -0.106087 3 Cl pz
Vector 26 Occ=0.000000D+00 E=-1.404371D-02
MO Center= -5.7D-01, -1.3D+00, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.947223 2 C s 14 -3.533457 1 C s
109 -3.533373 4 C s 138 -3.533844 5 C s
80 -1.212827 3 Cl s 167 0.854880 7 H s
207 0.854874 11 H s 227 0.854897 13 H s
157 0.561157 6 H s 177 0.561153 8 H s
Vector 27 Occ=0.000000D+00 E=-1.886368D-03
MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.914206 3 Cl s 43 -1.364109 2 C s
45 -1.366605 2 C py 14 -1.163952 1 C s
109 -1.163437 4 C s 138 -1.164192 5 C s
46 1.114430 2 C pz 82 -0.805819 3 Cl py
83 0.657262 3 Cl pz 44 -0.623497 2 C px
Vector 28 Occ=0.000000D+00 E= 1.437394D-02
MO Center= -4.6D-02, -7.9D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.363798 4 C s 138 -2.951349 5 C s
207 -1.716103 11 H s 187 -1.491557 9 H s
14 -1.413153 1 C s 197 -1.345573 10 H s
217 1.233051 12 H s 227 1.160507 13 H s
177 0.805691 8 H s 237 0.685823 14 H s
Vector 29 Occ=0.000000D+00 E= 1.437488D-02
MO Center= -7.4D-01, -9.5D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.223110 1 C s 138 -3.335167 5 C s
167 -1.660824 7 H s 157 -1.488956 6 H s
237 1.326580 14 H s 227 1.311484 13 H s
177 -1.256965 8 H s 109 -0.888427 4 C s
217 0.841934 12 H s 197 0.646818 10 H s
Vector 30 Occ=0.000000D+00 E= 2.775565D-02
MO Center= -2.0D-01, -4.3D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.553174 2 C s 14 -1.755033 1 C s
109 -1.754586 4 C s 138 -1.754093 5 C s
167 -1.466435 7 H s 207 -1.466581 11 H s
227 -1.466345 13 H s 157 0.918505 6 H s
177 0.918433 8 H s 187 0.918561 9 H s
Vector 31 Occ=0.000000D+00 E= 3.731823D-02
MO Center= -3.9D-01, -7.2D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.795157 4 C s 14 -5.078559 1 C s
138 -3.715577 5 C s 237 2.670053 14 H s
217 -2.605221 12 H s 157 2.422644 6 H s
177 -2.333904 8 H s 46 -2.309204 2 C pz
207 -1.973672 11 H s 44 -1.657465 2 C px
Vector 32 Occ=0.000000D+00 E= 3.732034D-02
MO Center= 3.4D-02, -5.2D-02, 8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.011964 5 C s 14 -7.223626 1 C s
187 -2.889027 9 H s 197 2.902899 10 H s
44 -2.358574 2 C px 227 -1.797667 13 H s
45 1.757659 2 C py 177 1.735434 8 H s
15 -1.697637 1 C px 167 1.621195 7 H s
Vector 33 Occ=0.000000D+00 E= 5.043044D-02
MO Center= -3.1D-02, -6.7D-02, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.882879 2 C s 14 -7.318270 1 C s
109 -7.318657 4 C s 138 -7.318788 5 C s
140 -2.681685 5 C py 112 2.639268 4 C pz
15 -2.499501 1 C px 167 -0.873324 7 H s
207 -0.872335 11 H s 227 -0.874126 13 H s
Vector 34 Occ=0.000000D+00 E= 5.226740D-02
MO Center= -2.4D-01, -5.2D-01, 1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.918217 11 H s 167 -3.017440 7 H s
187 -2.749359 9 H s 197 -2.603264 10 H s
157 2.087497 6 H s 227 -1.900331 13 H s
237 1.552752 14 H s 111 1.533267 4 C py
177 1.196417 8 H s 17 1.020039 1 C pz
Vector 35 Occ=0.000000D+00 E= 5.226910D-02
MO Center= -6.4D-01, -1.4D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.582163 13 H s 167 -3.937008 7 H s
217 -2.708076 12 H s 177 2.483675 8 H s
237 -2.278205 14 H s 157 1.800983 6 H s
16 -1.359375 1 C py 141 -1.202469 5 C pz
139 0.948199 5 C px 140 0.926163 5 C py
Vector 36 Occ=0.000000D+00 E= 7.848197D-02
MO Center= -1.9D-01, -4.3D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.300934 2 C s 14 -8.028761 1 C s
109 -8.032258 4 C s 138 -8.029948 5 C s
45 -3.464867 2 C py 46 2.827540 2 C pz
141 -2.510691 5 C pz 111 2.338439 4 C py
167 2.319126 7 H s 207 2.319435 11 H s
Vector 37 Occ=0.000000D+00 E= 7.896011D-02
MO Center= -2.2D-02, -4.9D-02, 3.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.837146 6 H s 177 -4.837395 8 H s
187 -4.836926 9 H s 197 4.836803 10 H s
217 4.837749 12 H s 237 -4.836952 14 H s
110 -1.804775 4 C px 139 1.805166 5 C px
17 -1.712700 1 C pz 16 -1.397612 1 C py
Vector 38 Occ=0.000000D+00 E= 9.226617D-02
MO Center= -2.6D-01, -6.0D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.641560 5 C s 109 -13.160146 4 C s
45 9.622411 2 C py 46 9.385403 2 C pz
14 -6.480594 1 C s 140 5.394199 5 C py
44 -4.308600 2 C px 110 3.341406 4 C px
112 3.253304 4 C pz 177 -2.588437 8 H s
Vector 39 Occ=0.000000D+00 E= 9.226741D-02
MO Center= -2.8D-01, -5.9D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.939915 1 C s 109 -15.082055 4 C s
44 12.591172 2 C px 46 6.357092 2 C pz
15 5.718836 1 C px 112 4.829906 4 C pz
138 -3.851988 5 C s 217 -2.574626 12 H s
139 -2.488864 5 C px 141 -2.292215 5 C pz
Vector 40 Occ=0.000000D+00 E= 1.072609D-01
MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.430717 3 Cl s 43 -13.290546 2 C s
45 -8.950146 2 C py 46 7.299703 2 C pz
44 -4.084266 2 C px 82 -3.789747 3 Cl py
83 3.090599 3 Cl pz 81 -1.728712 3 Cl px
111 1.640106 4 C py 39 1.553642 2 C s
Vector 41 Occ=0.000000D+00 E= 1.108771D-01
MO Center= 2.9D-01, 1.2D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.173173 13 H s 207 -2.827520 11 H s
140 1.622793 5 C py 167 -1.345004 7 H s
82 -1.225525 3 Cl py 83 -1.204902 3 Cl pz
112 1.180073 4 C pz 138 -1.043553 5 C s
45 0.863255 2 C py 46 0.841957 2 C pz
Vector 42 Occ=0.000000D+00 E= 1.108785D-01
MO Center= -5.3D-02, 3.9D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.041432 7 H s 207 -3.185091 11 H s
81 -1.610627 3 Cl px 15 1.374205 1 C px
44 1.129552 2 C px 112 1.074804 4 C pz
14 -1.010058 1 C s 227 -0.856129 13 H s
83 -0.800515 3 Cl pz 109 0.794716 4 C s
Vector 43 Occ=0.000000D+00 E= 1.191356D-01
MO Center= -2.1D-01, -4.7D-01, 3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.173802 2 C s 14 12.302413 1 C s
109 12.304674 4 C s 138 12.305297 5 C s
157 -2.375087 6 H s 177 -2.375171 8 H s
187 -2.375483 9 H s 197 -2.375353 10 H s
217 -2.375037 12 H s 237 -2.375160 14 H s
Vector 44 Occ=0.000000D+00 E= 1.363385D-01
MO Center= 2.5D-01, -5.9D-01, 1.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.277105 4 C s 138 -10.179705 5 C s
14 -8.096573 1 C s 207 -5.130576 11 H s
237 2.954295 14 H s 227 2.858122 13 H s
157 2.830359 6 H s 197 -2.389378 10 H s
167 2.272929 7 H s 187 -2.122678 9 H s
Vector 45 Occ=0.000000D+00 E= 1.363415D-01
MO Center= -1.2D+00, -1.4D+00, -9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.427763 1 C s 138 -15.228630 5 C s
167 -4.612890 7 H s 227 4.274833 13 H s
217 3.013831 12 H s 177 -2.930548 8 H s
187 2.185773 9 H s 139 2.092195 5 C px
16 -1.976376 1 C py 197 -1.888927 10 H s
Vector 46 Occ=0.000000D+00 E= 1.468020D-01
MO Center= -7.0D-01, -6.4D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.736322 4 C s 138 -11.070774 5 C s
14 -10.669977 1 C s 46 -7.933030 2 C pz
112 -4.926982 4 C pz 44 -4.711916 2 C px
177 -4.706254 8 H s 217 -4.689184 12 H s
45 -4.318032 2 C py 141 -3.578819 5 C pz
Vector 47 Occ=0.000000D+00 E= 1.468052D-01
MO Center= 6.2D-01, 4.6D-01, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.950617 1 C s 138 -18.706789 5 C s
44 8.369447 2 C px 45 -5.450136 2 C py
15 5.333812 1 C px 197 -4.544379 10 H s
187 4.509900 9 H s 139 4.114839 5 C px
237 -3.645525 14 H s 157 3.577446 6 H s
Vector 48 Occ=0.000000D+00 E= 1.506333D-01
MO Center= -3.5D-01, -7.8D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.188267 2 C s 14 -13.256509 1 C s
109 -13.282943 4 C s 138 -13.282717 5 C s
140 -3.830434 5 C py 112 3.742399 4 C pz
45 -3.506116 2 C py 15 -3.479448 1 C px
46 2.859492 2 C pz 167 -2.757190 7 H s
Vector 49 Occ=0.000000D+00 E= 1.517067D-01
MO Center= -6.0D-02, -4.0D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.917254 5 C s 14 -9.877982 1 C s
227 5.377609 13 H s 44 -5.231043 2 C px
167 -4.863366 7 H s 217 -4.452181 12 H s
177 4.406341 8 H s 140 4.268257 5 C py
45 3.886939 2 C py 16 -3.850774 1 C py
Vector 50 Occ=0.000000D+00 E= 1.517105D-01
MO Center= 2.3D-01, 4.1D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.996623 4 C s 14 -6.923929 1 C s
207 5.910669 11 H s 46 -5.118766 2 C pz
138 -5.101505 5 C s 111 4.737517 4 C py
187 -4.148917 9 H s 157 3.912392 6 H s
112 -3.818838 4 C pz 197 -3.806606 10 H s
Vector 51 Occ=0.000000D+00 E= 1.538255D-01
MO Center= -1.8D-02, 1.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.434554 2 C pz 112 -4.289309 4 C pz
44 4.193499 2 C px 15 -3.990462 1 C px
197 3.854113 10 H s 110 -3.669500 4 C px
177 -3.606745 8 H s 17 -3.314878 1 C pz
141 -3.304979 5 C pz 187 3.082492 9 H s
Vector 52 Occ=0.000000D+00 E= 1.538290D-01
MO Center= -2.6D-02, -2.3D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -4.259795 2 C px 15 4.046281 1 C px
45 3.983979 2 C py 237 -3.864803 14 H s
140 -3.795594 5 C py 139 3.710158 5 C px
157 3.626650 6 H s 16 -3.070091 1 C py
217 -3.052131 12 H s 111 -2.919457 4 C py
Vector 53 Occ=0.000000D+00 E= 1.687850D-01
MO Center= -1.3D-01, -2.9D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.777597 2 C s 45 6.440906 2 C py
46 -5.256026 2 C pz 44 2.939360 2 C px
140 -2.952150 5 C py 64 -2.864434 3 Cl s
112 2.542206 4 C pz 16 -2.394735 1 C py
111 -2.298285 4 C py 14 -2.098150 1 C s
Vector 54 Occ=0.000000D+00 E= 1.747213D-01
MO Center= -4.3D-01, -9.3D-01, 7.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 8.599747 6 H s 177 -8.599041 8 H s
187 -8.599691 9 H s 197 8.599426 10 H s
217 8.598853 12 H s 237 -8.600597 14 H s
110 -7.409998 4 C px 139 7.414133 5 C px
17 -7.033139 1 C pz 16 -5.738272 1 C py
Vector 55 Occ=0.000000D+00 E= 1.835690D-01
MO Center= -5.5D-01, -3.8D-01, 1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.356275 4 C s 14 -8.403770 1 C s
207 -5.986801 11 H s 167 4.884025 7 H s
44 -4.683695 2 C px 46 -4.270689 2 C pz
187 3.173145 9 H s 111 -2.924277 4 C py
157 -2.933447 6 H s 197 2.521237 10 H s
Vector 56 Occ=0.000000D+00 E= 1.835755D-01
MO Center= -2.9D-01, -1.5D+00, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.842338 5 C s 14 -7.055524 1 C s
227 -6.278097 13 H s 45 4.214954 2 C py
167 4.090796 7 H s 44 -3.922287 2 C px
109 -3.770061 4 C s 141 3.184388 5 C pz
217 3.152037 12 H s 46 2.975556 2 C pz
Vector 57 Occ=0.000000D+00 E= 1.872948D-01
MO Center= -2.6D-01, -5.8D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 89.026627 2 C s 14 -24.825618 1 C s
109 -24.822736 4 C s 138 -24.838777 5 C s
80 -16.099628 3 Cl s 15 -6.146325 1 C px
112 5.283734 4 C pz 140 -4.752907 5 C py
39 -4.324532 2 C s 82 3.354340 3 Cl py
Vector 58 Occ=0.000000D+00 E= 2.279030D-01
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.442226 4 C px 139 -2.439235 5 C px
17 2.316365 1 C pz 156 -2.213951 6 H s
176 2.214041 8 H s 186 2.214572 9 H s
196 -2.214549 10 H s 216 -2.213229 12 H s
236 2.213471 14 H s 16 1.888913 1 C py
Vector 59 Occ=0.000000D+00 E= 2.332329D-01
MO Center= -1.7D-01, -3.0D-01, 4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 32.238053 4 C s 14 -22.582074 1 C s
46 -9.949877 2 C pz 138 -9.655300 5 C s
44 -9.008336 2 C px 112 -5.892690 4 C pz
15 -5.513565 1 C px 110 -5.228661 4 C px
111 -4.266906 4 C py 45 -3.997951 2 C py
Vector 60 Occ=0.000000D+00 E= 2.332443D-01
MO Center= -1.9D-01, -4.8D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.649304 5 C s 14 -24.191563 1 C s
44 -9.653200 2 C px 45 8.680409 2 C py
109 -7.466324 4 C s 15 -5.907067 1 C px
139 -5.328058 5 C px 46 5.253044 2 C pz
141 5.129710 5 C pz 140 4.804304 5 C py
Vector 61 Occ=0.000000D+00 E= 2.519124D-01
MO Center= -1.3D-01, -6.2D-01, 1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.962047 5 C s 14 -18.574261 1 C s
45 10.886554 2 C py 109 -10.392522 4 C s
44 -9.961126 2 C px 46 7.792988 2 C pz
140 7.578991 5 C py 15 -6.170748 1 C px
141 4.689811 5 C pz 139 -4.112493 5 C px
Vector 62 Occ=0.000000D+00 E= 2.519258D-01
MO Center= -2.4D-01, -2.1D-01, 5.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.442398 4 C s 14 -22.714293 1 C s
44 -12.175684 2 C px 46 -10.908529 2 C pz
112 -7.931698 4 C pz 15 -7.545983 1 C px
138 -4.723104 5 C s 110 -3.881381 4 C px
45 -3.335062 2 C py 111 -2.920188 4 C py
Vector 63 Occ=0.000000D+00 E= 2.659064D-01
MO Center= -6.2D-02, -1.4D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -32.731740 3 Cl s 43 30.123538 2 C s
45 14.523571 2 C py 46 -11.832396 2 C pz
44 6.618013 2 C px 82 6.609095 3 Cl py
83 -5.391597 3 Cl pz 10 -4.017843 1 C s
105 -4.017641 4 C s 134 -4.014991 5 C s
Vector 64 Occ=0.000000D+00 E= 2.821087D-01
MO Center= 1.9D-02, 4.1D-02, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.224471 2 C s 14 -23.647587 1 C s
109 -23.626194 4 C s 138 -23.634467 5 C s
80 7.609285 3 Cl s 39 6.859424 2 C s
10 -5.165259 1 C s 105 -5.163365 4 C s
134 -5.165226 5 C s 140 -4.786945 5 C py
Vector 65 Occ=0.000000D+00 E= 3.146472D-01
MO Center= -5.0D-01, -7.9D-01, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -21.335128 5 C s 14 20.736456 1 C s
134 -4.644996 5 C s 44 -4.556181 2 C px
10 4.516749 1 C s 226 4.423217 13 H s
166 -4.298667 7 H s 236 4.253851 14 H s
216 4.193687 12 H s 156 -4.138571 6 H s
Vector 66 Occ=0.000000D+00 E= 3.146511D-01
MO Center= 1.3D-02, -2.7D-01, 9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.293766 4 C s 14 -12.657544 1 C s
138 -11.621349 5 C s 105 5.288457 4 C s
206 -5.035088 11 H s 186 -4.808772 9 H s
196 -4.811210 10 H s 46 4.366646 2 C pz
141 -3.754755 5 C pz 17 -3.719250 1 C pz
Vector 67 Occ=0.000000D+00 E= 3.872461D-01
MO Center= -2.2D-01, -5.0D-01, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.717405 2 C s 80 -27.055086 3 Cl s
82 5.502284 3 Cl py 45 5.314923 2 C py
83 -4.501899 3 Cl pz 46 -4.331892 2 C pz
156 -3.575596 6 H s 176 -3.591083 8 H s
186 -3.576238 9 H s 196 -3.590833 10 H s
Vector 68 Occ=0.000000D+00 E= 3.890026D-01
MO Center= -1.5D-01, -2.4D-01, -1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.309835 5 C s 10 -3.878613 1 C s
227 -3.020243 13 H s 167 2.750927 7 H s
140 -2.568139 5 C py 226 -2.558428 13 H s
166 2.381052 7 H s 17 -2.198970 1 C pz
141 2.036658 5 C pz 16 1.696787 1 C py
Vector 69 Occ=0.000000D+00 E= 3.890063D-01
MO Center= 5.7D-02, 5.4D-02, 3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.716660 4 C s 207 -3.332962 11 H s
206 -2.866043 11 H s 10 -2.710012 1 C s
111 -2.527677 4 C py 112 2.438406 4 C pz
134 -2.043538 5 C s 16 2.028297 1 C py
167 1.900878 7 H s 101 -1.619226 4 C s
Vector 70 Occ=0.000000D+00 E= 4.078270D-01
MO Center= 2.0D-01, -2.7D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.808894 1 C s 10 9.798000 1 C s
138 -8.490779 5 C s 44 6.592907 2 C px
134 -6.495052 5 C s 109 -4.319151 4 C s
105 -3.305156 4 C s 6 -2.761293 1 C s
45 -2.640202 2 C py 186 2.560311 9 H s
Vector 71 Occ=0.000000D+00 E= 4.078320D-01
MO Center= -4.4D-01, -2.6D-01, 4.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.297529 4 C s 138 -9.889773 5 C s
105 9.407045 4 C s 134 -7.563093 5 C s
46 -5.695964 2 C pz 45 -4.082350 2 C py
101 -2.651017 4 C s 156 2.492088 6 H s
14 -2.409741 1 C s 236 2.347091 14 H s
Vector 72 Occ=0.000000D+00 E= 4.141973D-01
MO Center= 2.1D-01, 4.5D-01, -3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.505855 2 C s 14 -12.819759 1 C s
109 -12.818390 4 C s 138 -12.818242 5 C s
80 11.255116 3 Cl s 45 -9.258378 2 C py
46 7.552613 2 C pz 39 -6.403925 2 C s
44 -4.224023 2 C px 64 4.106987 3 Cl s
Vector 73 Occ=0.000000D+00 E= 4.375757D-01
MO Center= -1.9D-01, -4.1D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.999352 2 C s 80 -15.346795 3 Cl s
39 -11.661449 2 C s 14 -4.578664 1 C s
109 -4.577039 4 C s 138 -4.582203 5 C s
10 3.362387 1 C s 105 3.360832 4 C s
134 3.360471 5 C s 35 3.188104 2 C s
Vector 74 Occ=0.000000D+00 E= 4.621057D-01
MO Center= 3.0D-01, 7.0D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.858373 4 C s 14 -5.664739 1 C s
138 -3.203947 5 C s 46 -2.970249 2 C pz
105 -2.732736 4 C s 42 2.550802 2 C pz
44 -2.406530 2 C px 40 2.066678 2 C px
187 -1.756962 9 H s 10 1.737385 1 C s
Vector 75 Occ=0.000000D+00 E= 4.621090D-01
MO Center= 2.1D-01, 4.2D-01, -6.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.371820 5 C s 14 -6.972860 1 C s
44 -2.960707 2 C px 134 -2.590421 5 C s
40 2.542451 2 C px 45 2.420291 2 C py
10 2.135884 1 C s 41 -2.080612 2 C py
217 -1.709020 12 H s 237 -1.549081 14 H s
Vector 76 Occ=0.000000D+00 E= 4.681463D-01
MO Center= -5.3D-03, -1.2D-02, 9.3D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.327914 2 C s 39 11.505465 2 C s
14 -10.135691 1 C s 109 -10.163313 4 C s
138 -10.148794 5 C s 10 -9.235301 1 C s
105 -9.232324 4 C s 134 -9.226357 5 C s
80 -8.788843 3 Cl s 6 2.877740 1 C s
Vector 77 Occ=0.000000D+00 E= 4.774303D-01
MO Center= 7.2D-02, 1.1D-01, -2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.945179 4 C s 14 -17.287658 1 C s
46 -9.543141 2 C pz 138 -8.675566 5 C s
44 -8.128065 2 C px 112 -4.275224 4 C pz
45 -4.076677 2 C py 105 3.286997 4 C s
15 -3.003426 1 C px 10 -2.195977 1 C s
Vector 78 Occ=0.000000D+00 E= 4.774386D-01
MO Center= 1.1D-01, 2.9D-01, -4.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.959246 5 C s 14 -19.986398 1 C s
44 -9.401430 2 C px 45 8.024369 2 C py
109 -4.971578 4 C s 46 4.581102 2 C pz
140 3.937925 5 C py 15 -3.472070 1 C px
134 3.169342 5 C s 10 -2.533443 1 C s
Vector 79 Occ=0.000000D+00 E= 5.172555D-01
MO Center= -7.2D-02, 4.3D-03, -1.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -11.174165 5 C s 109 11.000189 4 C s
46 -5.428641 2 C pz 45 -4.466772 2 C py
141 -3.771311 5 C pz 112 -3.206007 4 C pz
111 -3.179622 4 C py 187 2.640518 9 H s
217 -2.608522 12 H s 140 -2.535717 5 C py
Vector 80 Occ=0.000000D+00 E= 5.172599D-01
MO Center= 5.9D-02, -3.3D-02, 2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.801705 1 C s 44 6.626541 2 C px
109 -6.547386 4 C s 138 -6.251776 5 C s
15 4.531228 1 C px 110 3.221796 4 C px
139 3.180300 5 C px 197 -2.871078 10 H s
237 -2.859014 14 H s 16 -2.021093 1 C py
Vector 81 Occ=0.000000D+00 E= 5.216997D-01
MO Center= -3.5D-01, -7.7D-01, 6.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.468041 2 C s 10 7.973227 1 C s
105 7.970991 4 C s 134 7.969864 5 C s
64 4.925300 3 Cl s 80 -3.256847 3 Cl s
39 -2.868973 2 C s 14 2.849808 1 C s
109 2.851824 4 C s 138 2.852119 5 C s
Vector 82 Occ=0.000000D+00 E= 5.248734D-01
MO Center= -3.7D-01, -8.1D-01, 6.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.007428 4 C px 139 -4.012800 5 C px
17 3.804568 1 C pz 16 3.106108 1 C py
141 -2.797935 5 C pz 157 -2.785216 6 H s
177 2.781574 8 H s 187 2.780905 9 H s
197 -2.780401 10 H s 217 -2.782937 12 H s
Vector 83 Occ=0.000000D+00 E= 5.584189D-01
MO Center= -2.5D-02, -4.8D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.313840 5 C s 109 -10.648400 4 C s
14 -5.674956 1 C s 45 5.141628 2 C py
46 4.945772 2 C pz 134 -3.857236 5 C s
186 -2.609354 9 H s 105 2.513367 4 C s
156 -2.490774 6 H s 44 -2.434363 2 C px
Vector 84 Occ=0.000000D+00 E= 5.584246D-01
MO Center= -3.0D-01, -2.4D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.559534 1 C s 109 -12.687788 4 C s
44 6.674715 2 C px 10 -3.681999 1 C s
46 3.489006 2 C pz 105 2.994574 4 C s
138 -2.881242 5 C s 196 -2.552422 10 H s
236 -2.313464 14 H s 15 2.290663 1 C px
Vector 85 Occ=0.000000D+00 E= 5.611247D-01
MO Center= -1.4D-01, -6.8D-01, 1.3D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -4.837451 11 H s 109 4.591311 4 C s
107 2.430873 4 C py 167 2.437479 7 H s
227 2.401874 13 H s 14 -2.317815 1 C s
111 -2.300658 4 C py 138 -2.278845 5 C s
206 2.269990 11 H s 105 -2.074770 4 C s
Vector 86 Occ=0.000000D+00 E= 5.611274D-01
MO Center= -7.3D-01, -1.2D+00, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -4.179100 7 H s 227 4.199785 13 H s
14 3.956106 1 C s 138 -3.973130 5 C s
137 2.027132 5 C pz 13 -2.003540 1 C pz
141 -1.981843 5 C pz 166 1.963116 7 H s
226 -1.972756 13 H s 177 1.945557 8 H s
Vector 87 Occ=0.000000D+00 E= 5.621799D-01
MO Center= -2.4D-01, -5.4D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.128987 6 H s 177 -3.139378 8 H s
187 -3.130302 9 H s 197 3.132401 10 H s
217 3.138766 12 H s 237 -3.130615 14 H s
106 2.301395 4 C px 135 -2.301034 5 C px
13 2.189516 1 C pz 110 -1.845480 4 C px
Vector 88 Occ=0.000000D+00 E= 5.755538D-01
MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.155502 2 C s 39 15.880599 2 C s
14 -9.974167 1 C s 109 -9.951032 4 C s
138 -9.956385 5 C s 10 -7.905121 1 C s
105 -7.907410 4 C s 134 -7.907915 5 C s
136 -3.327702 5 C py 108 3.225087 4 C pz
Vector 89 Occ=0.000000D+00 E= 5.871121D-01
MO Center= -4.2D-01, -6.1D-01, -1.7D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.983581 1 C s 138 -9.804692 5 C s
10 5.378427 1 C s 134 -5.283833 5 C s
44 4.194279 2 C px 15 3.964870 1 C px
45 -2.715094 2 C py 140 -2.614180 5 C py
166 -2.621967 7 H s 226 2.576349 13 H s
Vector 90 Occ=0.000000D+00 E= 5.871168D-01
MO Center= 3.1D-02, -2.5D-01, 7.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.425405 4 C s 105 6.152792 4 C s
138 -5.864587 5 C s 14 -5.564855 1 C s
46 -3.971266 2 C pz 112 -3.613555 4 C pz
134 -3.158697 5 C s 10 -2.997307 1 C s
206 -3.001577 11 H s 110 -2.458990 4 C px
Vector 91 Occ=0.000000D+00 E= 5.973570D-01
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.382178 2 C s 80 -19.339748 3 Cl s
39 7.361768 2 C s 45 6.380691 2 C py
46 -5.199527 2 C pz 82 3.550355 3 Cl py
44 2.910100 2 C px 83 -2.895616 3 Cl pz
137 -2.234751 5 C pz 107 2.087814 4 C py
Vector 92 Occ=0.000000D+00 E= 6.030690D-01
MO Center= -9.2D-02, -1.3D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.245879 5 C s 10 -2.519902 1 C s
44 2.331526 2 C px 138 2.316467 5 C s
156 2.235662 6 H s 45 -2.058335 2 C py
186 1.983063 9 H s 236 -1.919328 14 H s
14 -1.792503 1 C s 226 -1.671006 13 H s
Vector 93 Occ=0.000000D+00 E= 6.030783D-01
MO Center= -1.3D-01, -3.5D-01, 4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.330237 4 C s 46 2.395373 2 C pz
109 2.372825 4 C s 10 -2.287932 1 C s
176 2.254549 8 H s 44 2.112830 2 C px
216 2.079816 12 H s 196 -1.793272 10 H s
206 -1.715933 11 H s 112 1.637317 4 C pz
Vector 94 Occ=0.000000D+00 E= 6.465654D-01
MO Center= -6.3D-01, -2.1D-01, 3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.571983 1 C s 10 13.689998 1 C s
109 -13.434952 4 C s 105 -8.517608 4 C s
138 -8.158045 5 C s 166 -5.497399 7 H s
134 -5.168375 5 C s 156 -4.883555 6 H s
176 -4.612820 8 H s 15 3.877026 1 C px
Vector 95 Occ=0.000000D+00 E= 6.465693D-01
MO Center= 2.5D-01, -6.2D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.207628 5 C s 109 -17.171794 4 C s
134 12.822255 5 C s 105 -10.888630 4 C s
226 -5.152013 13 H s 236 -4.811002 14 H s
196 4.374946 10 H s 206 4.371179 11 H s
216 -4.084305 12 H s 130 -3.211242 5 C s
Vector 96 Occ=0.000000D+00 E= 6.594424D-01
MO Center= 3.2D-02, 7.2D-02, -5.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.806238 2 C s 64 -11.129737 3 Cl s
14 -10.242531 1 C s 109 -10.236516 4 C s
138 -10.253991 5 C s 39 5.164627 2 C s
45 -4.194439 2 C py 63 3.963217 3 Cl s
166 -3.555546 7 H s 206 -3.555212 11 H s
Vector 97 Occ=0.000000D+00 E= 6.814855D-01
MO Center= -1.1D-01, -2.4D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 62.471458 2 C s 39 -34.184263 2 C s
14 -17.260911 1 C s 109 -17.251313 4 C s
138 -17.253653 5 C s 80 -13.802118 3 Cl s
35 9.449634 2 C s 10 6.369979 1 C s
105 6.380040 4 C s 134 6.376368 5 C s
Vector 98 Occ=0.000000D+00 E= 7.169855D-01
MO Center= -2.8D-01, -5.3D-01, 5.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.599817 4 C s 10 -1.940978 1 C s
107 -1.842474 4 C py 13 -1.558035 1 C pz
106 -1.543519 4 C px 207 1.334390 11 H s
46 -1.226334 2 C pz 44 -1.220113 2 C px
205 -1.147932 11 H s 137 -1.007422 5 C pz
Vector 99 Occ=0.000000D+00 E= 7.169949D-01
MO Center= -2.7D-01, -6.8D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.622440 5 C s 10 -1.882213 1 C s
137 1.841383 5 C pz 12 1.679477 1 C py
135 -1.526554 5 C px 227 1.347310 13 H s
44 -1.172162 2 C px 225 -1.156311 13 H s
45 1.142639 2 C py 107 1.050646 4 C py
Vector 100 Occ=0.000000D+00 E= 7.200304D-01
MO Center= -7.5D-02, -1.6D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.379886 2 C s 80 -23.140618 3 Cl s
39 6.532920 2 C s 45 5.686796 2 C py
14 5.184554 1 C s 109 5.188894 4 C s
138 5.185630 5 C s 46 -4.643768 2 C pz
156 -4.468472 6 H s 176 -4.469885 8 H s
Vector 101 Occ=0.000000D+00 E= 7.916681D-01
MO Center= -4.0D-02, -5.8D-01, 9.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -14.877369 5 C s 134 13.769082 5 C s
14 8.119625 1 C s 10 -7.513953 1 C s
109 6.759640 4 C s 105 -6.255539 4 C s
41 3.863786 2 C py 130 -3.785355 5 C s
136 3.727555 5 C py 42 3.081828 2 C pz
Vector 102 Occ=0.000000D+00 E= 7.916821D-01
MO Center= -2.9D-01, -1.4D-01, 4.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.273211 4 C s 14 -12.491439 1 C s
105 -12.287696 4 C s 10 11.560507 1 C s
40 4.554274 2 C px 11 3.496060 1 C px
42 3.451134 2 C pz 108 3.462025 4 C pz
101 3.377713 4 C s 15 -3.293533 1 C px
Vector 103 Occ=0.000000D+00 E= 7.977107D-01
MO Center= -1.8D-01, -3.8D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.611240 4 C px 135 -1.613622 5 C px
13 1.529164 1 C pz 12 1.247325 1 C py
137 -1.122300 5 C pz 107 -1.064305 4 C py
155 -0.851505 6 H s 175 0.852447 8 H s
185 0.849965 9 H s 195 -0.849359 10 H s
Vector 104 Occ=0.000000D+00 E= 8.480240D-01
MO Center= 2.6D-01, 5.6D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 9.502082 3 Cl s 39 -5.791072 2 C s
43 3.746577 2 C s 63 -3.736088 3 Cl s
90 -2.156924 3 Cl dxx 78 -1.967947 3 Cl py
45 -1.906851 2 C py 95 -1.891891 3 Cl dzz
93 -1.697436 3 Cl dyy 35 1.677021 2 C s
Vector 105 Occ=0.000000D+00 E= 8.660938D-01
MO Center= -3.5D-01, -5.5D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.180091 4 C s 101 -1.675961 4 C s
134 -1.642341 5 C s 10 -1.538828 1 C s
46 -1.289423 2 C pz 119 -1.027625 4 C dxx
122 -0.971319 4 C dyy 130 0.865455 5 C s
124 -0.828785 4 C dzz 6 0.810474 1 C s
Vector 106 Occ=0.000000D+00 E= 8.661113D-01
MO Center= -3.9D-02, -3.0D-01, 5.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.785442 1 C s 134 -2.723284 5 C s
6 -1.467597 1 C s 130 1.435051 5 C s
44 1.362547 2 C px 153 0.895932 5 C dzz
45 -0.876504 2 C py 29 -0.870200 1 C dzz
148 0.843234 5 C dxx 27 -0.817115 1 C dyy
Vector 107 Occ=0.000000D+00 E= 9.394818D-01
MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.497981 9 H px 221 -0.498107 12 H px
163 0.489611 6 H pz 243 -0.485708 14 H pz
182 0.476562 8 H py 202 -0.474665 10 H py
211 -0.229935 11 H px 231 0.230127 13 H px
173 -0.218172 7 H pz 172 -0.178177 7 H py
Vector 108 Occ=0.000000D+00 E= 9.976597D-01
MO Center= -3.1D-01, -6.2D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.582706 4 C s 10 -5.017414 1 C s
101 -1.734566 4 C s 6 1.558262 1 C s
122 -1.275744 4 C dyy 40 -1.244166 2 C px
27 1.213465 1 C dyy 108 -1.066716 4 C pz
42 -0.999731 2 C pz 236 0.944415 14 H s
Vector 109 Occ=0.000000D+00 E= 9.977021D-01
MO Center= -2.8D-01, -6.7D-01, 5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.120308 5 C s 10 -3.549234 1 C s
105 -2.570015 4 C s 130 -1.900787 5 C s
153 -1.259405 5 C dzz 148 -1.162931 5 C dxx
136 1.146477 5 C py 6 1.102404 1 C s
119 1.102093 4 C dxx 29 1.093227 1 C dzz
Vector 110 Occ=0.000000D+00 E= 1.020022D+00
MO Center= -3.5D-02, -7.6D-02, 6.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.290656 3 Cl s 41 -4.313512 2 C py
42 3.522351 2 C pz 63 -2.571234 3 Cl s
40 -1.960330 2 C px 43 -1.962114 2 C s
78 -1.809403 3 Cl py 39 -1.653564 2 C s
105 -1.653191 4 C s 10 -1.641218 1 C s
Vector 111 Occ=0.000000D+00 E= 1.023532D+00
MO Center= -2.2D-01, -4.0D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.006808 4 C s 40 -5.316364 2 C px
42 -5.032913 2 C pz 10 -4.757303 1 C s
109 4.045253 4 C s 108 -3.509002 4 C pz
14 -3.200514 1 C s 11 -2.710743 1 C px
135 1.705638 5 C px 41 -1.689294 2 C py
Vector 112 Occ=0.000000D+00 E= 1.023561D+00
MO Center= -2.0D-01, -5.2D-01, 3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.212383 5 C s 41 4.844927 2 C py
40 -4.684280 2 C px 10 -4.189777 1 C s
138 4.181934 5 C s 136 3.468424 5 C py
42 3.323079 2 C pz 14 -2.819917 1 C s
11 -2.387933 1 C px 105 -2.024207 4 C s
Vector 113 Occ=0.000000D+00 E= 1.061723D+00
MO Center= -2.9D-01, -6.3D-01, 4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.964042 4 C s 14 -4.834083 1 C s
46 -4.579379 2 C pz 105 3.623134 4 C s
44 -3.489595 2 C px 138 -3.128618 5 C s
10 -2.199376 1 C s 45 -2.141552 2 C py
13 -2.107226 1 C pz 101 -2.079626 4 C s
Vector 114 Occ=0.000000D+00 E= 1.061745D+00
MO Center= -1.0D-01, -2.3D-01, 6.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.390957 5 C s 14 -6.404302 1 C s
44 -4.621853 2 C px 45 3.606636 2 C py
134 3.365330 5 C s 10 -2.916513 1 C s
12 1.923927 1 C py 130 -1.929763 5 C s
46 1.836666 2 C pz 106 -1.815053 4 C px
Vector 115 Occ=0.000000D+00 E= 1.106840D+00
MO Center= -3.6D-01, -7.9D-01, 6.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.826116 4 C px 135 -2.828740 5 C px
13 2.684671 1 C pz 12 2.186633 1 C py
157 2.127789 6 H s 177 -2.128528 8 H s
187 -2.128345 9 H s 197 2.127595 10 H s
217 2.128015 12 H s 237 -2.128391 14 H s
Vector 116 Occ=0.000000D+00 E= 1.110233D+00
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.982749 2 C s 10 -3.794024 1 C s
105 -3.794276 4 C s 134 -3.796598 5 C s
43 -3.083098 2 C s 41 2.989686 2 C py
35 -2.625709 2 C s 42 -2.439654 2 C pz
80 2.150949 3 Cl s 64 -1.904199 3 Cl s
Vector 117 Occ=0.000000D+00 E= 1.130669D+00
MO Center= -3.3D-01, -7.2D-01, 5.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.073883 2 C s 39 6.544473 2 C s
10 -6.375767 1 C s 105 -6.377941 4 C s
134 -6.377201 5 C s 45 -6.149284 2 C py
14 -5.864405 1 C s 109 -5.862528 4 C s
138 -5.864922 5 C s 80 5.404615 3 Cl s
Vector 118 Occ=0.000000D+00 E= 1.188034D+00
MO Center= -6.1D-02, -4.8D-01, 4.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.527980 4 C s 134 -8.648367 5 C s
109 5.819231 4 C s 138 -4.780541 5 C s
46 -3.975642 2 C pz 101 -3.897802 4 C s
130 3.201930 5 C s 119 -2.956108 4 C dxx
45 -2.883822 2 C py 148 2.744159 5 C dxx
Vector 119 Occ=0.000000D+00 E= 1.188039D+00
MO Center= -3.7D-01, -4.7D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.073560 1 C s 134 -7.160545 5 C s
14 6.120823 1 C s 44 4.623077 2 C px
6 -4.099638 1 C s 138 -3.958606 5 C s
105 -3.905785 4 C s 29 -3.058603 1 C dzz
27 -2.745222 1 C dyy 130 2.651675 5 C s
Vector 120 Occ=0.000000D+00 E= 1.197817D+00
MO Center= 3.0D-01, -7.2D-01, 4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.686661 5 C s 134 2.623790 5 C s
109 -2.319792 4 C s 105 -2.268020 4 C s
225 2.130507 13 H s 137 -2.019886 5 C pz
227 -2.024850 13 H s 107 -1.926961 4 C py
205 -1.838473 11 H s 207 1.747329 11 H s
Vector 121 Occ=0.000000D+00 E= 1.197826D+00
MO Center= -7.5D-01, -2.5D-01, 3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.891175 1 C s 10 2.826278 1 C s
12 2.481659 1 C py 165 2.291498 7 H s
167 -2.177771 7 H s 13 -1.957482 1 C pz
109 -1.763210 4 C s 107 -1.751609 4 C py
44 1.721000 2 C px 105 -1.721240 4 C s
Vector 122 Occ=0.000000D+00 E= 1.239863D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -2.165347 5 C s 106 2.076925 4 C px
138 2.003498 5 C s 10 1.800199 1 C s
130 1.715326 5 C s 14 -1.671704 1 C s
40 -1.616537 2 C px 107 -1.534318 4 C py
12 -1.514609 1 C py 151 1.510211 5 C dyy
Vector 123 Occ=0.000000D+00 E= 1.239875D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.293812 4 C s 109 -2.119151 4 C s
13 -1.908465 1 C pz 135 -1.854236 5 C px
101 -1.816035 4 C s 124 -1.675102 4 C dzz
137 -1.683472 5 C pz 42 1.621476 2 C pz
10 -1.463434 1 C s 14 1.346024 1 C s
Vector 124 Occ=0.000000D+00 E= 1.252693D+00
MO Center= -1.6D-01, -3.4D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.755175 2 C s 64 -8.279366 3 Cl s
39 8.227134 2 C s 80 -6.515805 3 Cl s
10 -5.620323 1 C s 105 -5.616209 4 C s
134 -5.615764 5 C s 14 -5.250436 1 C s
109 -5.247437 4 C s 138 -5.252882 5 C s
Vector 125 Occ=0.000000D+00 E= 1.277100D+00
MO Center= -2.6D-01, -5.0D-01, 5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.732505 4 C s 10 -5.911375 1 C s
40 -3.459963 2 C px 42 -3.424987 2 C pz
108 -3.063035 4 C pz 11 -2.613009 1 C px
44 1.948176 2 C px 46 1.928016 2 C pz
134 -1.819348 5 C s 149 1.627005 5 C dxy
Vector 126 Occ=0.000000D+00 E= 1.277107D+00
MO Center= -2.5D-01, -6.3D-01, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.881084 5 C s 10 -5.516728 1 C s
40 -3.227134 2 C px 41 3.202383 2 C py
136 2.905732 5 C py 11 -2.437757 1 C px
105 -2.362456 4 C s 42 2.122341 2 C pz
44 1.814600 2 C px 45 -1.802234 2 C py
Vector 127 Occ=0.000000D+00 E= 1.283337D+00
MO Center= -3.0D-01, -6.5D-01, 5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.250692 2 C s 80 -12.384803 3 Cl s
14 -8.753519 1 C s 109 -8.756653 4 C s
138 -8.754385 5 C s 10 -8.596577 1 C s
105 -8.601251 4 C s 134 -8.598252 5 C s
39 8.480537 2 C s 41 -2.907361 2 C py
Vector 128 Occ=0.000000D+00 E= 1.313507D+00
MO Center= -3.4D-01, -7.5D-01, 6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.641340 2 C s 14 -9.184121 1 C s
109 -9.189273 4 C s 138 -9.184348 5 C s
35 3.486985 2 C s 108 2.812229 4 C pz
136 -2.817736 5 C py 11 -2.730697 1 C px
53 2.234161 2 C dxx 80 -2.137149 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.326582D+00
MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.985907 6 H s 176 1.987497 8 H s
186 1.987534 9 H s 196 -1.987344 10 H s
216 -1.987359 12 H s 236 1.986135 14 H s
106 1.927554 4 C px 135 -1.923669 5 C px
13 1.829825 1 C pz 12 1.488363 1 C py
Vector 130 Occ=0.000000D+00 E= 1.332063D+00
MO Center= -2.3D-01, -8.7D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.333093 5 C s 134 2.979312 5 C s
14 -2.448042 1 C s 10 -2.184717 1 C s
226 -2.079466 13 H s 137 1.747475 5 C pz
166 1.523455 7 H s 12 1.428924 1 C py
150 1.400392 5 C dxz 135 -1.334665 5 C px
Vector 131 Occ=0.000000D+00 E= 1.332087D+00
MO Center= -2.3D-01, -1.4D-01, 8.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.339371 4 C s 105 2.977672 4 C s
14 -2.434938 1 C s 10 -2.176423 1 C s
206 -2.079702 11 H s 107 -1.796370 4 C py
166 1.520739 7 H s 120 -1.466708 4 C dxy
28 -1.333537 1 C dyz 54 1.329467 2 C dxy
Vector 132 Occ=0.000000D+00 E= 1.348193D+00
MO Center= -2.7D-01, -5.9D-01, 4.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.173038 5 C s 14 -9.753023 1 C s
134 6.954092 5 C s 10 -5.571019 1 C s
44 -3.163398 2 C px 45 2.696150 2 C py
130 -2.691239 5 C s 226 -2.559816 13 H s
11 -2.507109 1 C px 109 -2.415044 4 C s
Vector 133 Occ=0.000000D+00 E= 1.348213D+00
MO Center= -2.6D-01, -5.6D-01, 4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.654547 4 C s 14 -8.426348 1 C s
105 7.230963 4 C s 10 -4.814150 1 C s
138 -4.240656 5 C s 46 -3.209967 2 C pz
101 -2.798834 4 C s 44 -2.729430 2 C px
206 -2.662636 11 H s 108 -2.552079 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.437607D+00
MO Center= -3.4D-01, -7.4D-01, 6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.769262 5 C dxy 121 1.642386 4 C dxz
106 1.282322 4 C px 135 -1.280463 5 C px
13 1.217809 1 C pz 26 -1.185063 1 C dxz
152 1.145740 5 C dyz 12 0.992479 1 C py
25 -0.967260 1 C dxy 137 -0.894722 5 C pz
Vector 135 Occ=0.000000D+00 E= 1.443666D+00
MO Center= -2.1D-01, -4.9D-01, 7.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.698982 4 C s 14 -2.815693 1 C s
205 2.532114 11 H s 120 -2.426131 4 C dxy
135 -2.241738 5 C px 12 -2.188066 1 C py
46 -2.138099 2 C pz 155 2.122079 6 H s
235 2.105079 14 H s 28 -1.995580 1 C dyz
Vector 136 Occ=0.000000D+00 E= 1.443684D+00
MO Center= -3.7D-01, -7.9D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.335180 5 C s 14 -3.799695 1 C s
150 2.357375 5 C dxz 225 2.337981 13 H s
28 -2.199682 1 C dyz 13 2.159139 1 C pz
44 -2.163468 2 C px 106 -2.167946 4 C px
165 -2.047707 7 H s 175 1.981915 8 H s
Vector 137 Occ=0.000000D+00 E= 1.461876D+00
MO Center= -1.3D-01, -2.9D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.891351 4 C s 10 -5.405015 1 C s
101 -5.422035 4 C s 122 -4.266552 4 C dyy
124 -3.791928 4 C dzz 119 -3.576947 4 C dxx
134 -3.492870 5 C s 6 3.295476 1 C s
42 3.292164 2 C pz 27 2.906583 1 C dyy
Vector 138 Occ=0.000000D+00 E= 1.461899D+00
MO Center= -1.4D-01, -3.1D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.257691 5 C s 10 -7.147367 1 C s
130 -5.034690 5 C s 6 4.359101 1 C s
153 -4.206286 5 C dzz 151 -3.542576 5 C dyy
29 3.374833 1 C dzz 40 3.322523 2 C px
24 3.137104 1 C dxx 148 -3.055191 5 C dxx
Vector 139 Occ=0.000000D+00 E= 1.519389D+00
MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.019702 3 Cl s 165 -2.729793 7 H s
205 -2.728767 11 H s 225 -2.729677 13 H s
39 -2.698204 2 C s 43 2.248213 2 C s
151 1.977144 5 C dyy 41 -1.905174 2 C py
166 -1.892671 7 H s 206 -1.892237 11 H s
Vector 140 Occ=0.000000D+00 E= 1.537118D+00
MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.048709 2 C s 10 5.018088 1 C s
105 5.021069 4 C s 134 5.017047 5 C s
6 -4.192331 1 C s 101 -4.194218 4 C s
130 -4.192682 5 C s 153 -3.160755 5 C dzz
122 -3.085643 4 C dyy 24 -2.971699 1 C dxx
Vector 141 Occ=0.000000D+00 E= 1.567044D+00
MO Center= -2.7D-01, -3.7D-01, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.173724 4 C s 14 -5.242712 1 C s
108 3.075178 4 C pz 123 -2.892560 4 C dyz
205 -2.766982 11 H s 206 -2.429153 11 H s
112 -2.288974 4 C pz 26 2.074255 1 C dxz
121 -2.054676 4 C dxz 165 2.021988 7 H s
Vector 142 Occ=0.000000D+00 E= 1.567061D+00
MO Center= -2.7D-01, -8.1D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.172626 5 C s 14 -5.262590 1 C s
136 -3.215447 5 C py 225 -2.764478 13 H s
152 -2.494033 5 C dyz 226 -2.427228 13 H s
25 -2.326160 1 C dxy 140 2.117936 5 C py
165 2.027513 7 H s 11 1.982303 1 C px
Vector 143 Occ=0.000000D+00 E= 1.574917D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.082929 6 H s 175 -2.082255 8 H s
185 -2.083643 9 H s 195 2.082544 10 H s
215 2.082379 12 H s 235 -2.082455 14 H s
26 1.466092 1 C dxz 119 -1.327710 4 C dxx
148 1.326640 5 C dxx 153 -1.263101 5 C dzz
Vector 144 Occ=0.000000D+00 E= 1.596010D+00
MO Center= -6.0D-01, -7.7D-01, 2.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.838794 1 C s 138 -5.468442 5 C s
10 4.805081 1 C s 134 -4.418229 5 C s
55 2.468778 2 C dxz 176 -2.425539 8 H s
26 2.400937 1 C dxz 216 2.291309 12 H s
11 -2.167790 1 C px 215 2.094328 12 H s
Vector 145 Occ=0.000000D+00 E= 1.596026D+00
MO Center= 7.8D-02, -3.6D-01, 9.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.531895 4 C s 105 5.324039 4 C s
138 -3.620929 5 C s 134 -2.957517 5 C s
14 -2.905619 1 C s 54 2.613474 2 C dxy
196 -2.484220 10 H s 186 -2.425297 9 H s
10 -2.372464 1 C s 25 2.382408 1 C dxy
Vector 146 Occ=0.000000D+00 E= 1.598821D+00
MO Center= -1.6D-01, -3.7D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.936189 2 C s 39 -11.422147 2 C s
80 -10.870039 3 Cl s 105 4.886585 4 C s
134 4.903733 5 C s 10 4.857633 1 C s
35 4.825890 2 C s 14 -4.368736 1 C s
53 4.343193 2 C dxx 109 -4.337048 4 C s
Vector 147 Occ=0.000000D+00 E= 1.668538D+00
MO Center= -2.3D-01, -4.9D-01, 4.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.301242 5 C s 14 -5.479739 1 C s
134 4.695897 5 C s 10 -3.522204 1 C s
130 3.276451 5 C s 55 2.996713 2 C dxz
40 -2.633283 2 C px 6 -2.457849 1 C s
225 -2.451250 13 H s 121 2.436821 4 C dxz
Vector 148 Occ=0.000000D+00 E= 1.668567D+00
MO Center= -2.3D-01, -5.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.413096 4 C s 14 -5.247622 1 C s
105 4.748020 4 C s 10 -3.388818 1 C s
101 3.325806 4 C s 42 -2.737520 2 C pz
54 -2.719841 2 C dxy 40 -2.533122 2 C px
149 -2.507489 5 C dxy 205 -2.475482 11 H s
Vector 149 Occ=0.000000D+00 E= 1.672813D+00
MO Center= -1.6D-01, -3.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.813532 2 C s 43 -5.337868 2 C s
14 5.192352 1 C s 138 5.180410 5 C s
109 5.120337 4 C s 80 -3.817956 3 Cl s
53 -3.578670 2 C dxx 35 -3.396081 2 C s
64 -3.287190 3 Cl s 58 -2.799701 2 C dzz
Vector 150 Occ=0.000000D+00 E= 1.713700D+00
MO Center= -1.8D-01, -4.0D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 31.249686 2 C s 35 -7.623813 2 C s
56 -6.038588 2 C dyy 58 -5.531577 2 C dzz
105 -5.175839 4 C s 134 -5.052413 5 C s
10 -5.022944 1 C s 53 -4.878658 2 C dxx
109 3.382502 4 C s 138 3.243798 5 C s
Vector 151 Occ=0.000000D+00 E= 1.715067D+00
MO Center= -1.7D-01, -4.3D-01, 9.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.631930 4 C s 105 8.098489 4 C s
14 5.114067 1 C s 10 -4.833610 1 C s
101 -4.601958 4 C s 119 -4.056590 4 C dxx
138 3.631084 5 C s 122 -3.510441 4 C dyy
134 -3.439823 5 C s 29 3.188647 1 C dzz
Vector 152 Occ=0.000000D+00 E= 1.715113D+00
MO Center= -4.5D-01, -9.1D-01, 1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -7.932750 5 C s 134 7.461289 5 C s
14 7.085288 1 C s 10 -6.664346 1 C s
130 -4.226547 5 C s 148 -4.051720 5 C dxx
6 3.771658 1 C s 27 3.674933 1 C dyy
155 -2.887147 6 H s 153 -2.855508 5 C dzz
Vector 153 Occ=0.000000D+00 E= 1.832901D+00
MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 17.304318 3 Cl s 39 -10.722902 2 C s
80 -8.136911 3 Cl s 93 -5.476841 3 Cl dyy
95 -5.404720 3 Cl dzz 90 -5.306100 3 Cl dxx
43 -4.564493 2 C s 14 3.567443 1 C s
109 3.563227 4 C s 138 3.566278 5 C s
Vector 154 Occ=0.000000D+00 E= 2.349524D+00
MO Center= 3.7D-01, 9.7D-01, -8.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.728192 1 C s 74 2.018307 3 Cl px
138 -2.023517 5 C s 71 -1.761359 3 Cl px
109 -1.704875 4 C s 44 1.659149 2 C px
77 -1.203554 3 Cl px 40 -0.971099 2 C px
15 0.851852 1 C px 6 -0.728597 1 C s
Vector 155 Occ=0.000000D+00 E= 2.349532D+00
MO Center= 5.0D-01, 9.4D-01, -7.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.320630 4 C s 138 -3.136823 5 C s
76 -1.681231 3 Cl pz 73 1.467183 3 Cl pz
46 -1.382420 2 C pz 75 -1.325680 3 Cl py
72 1.156911 3 Cl py 45 -1.089479 2 C py
79 1.002517 3 Cl pz 42 0.808991 2 C pz
Vector 156 Occ=0.000000D+00 E= 2.440385D+00
MO Center= 4.0D-01, 8.7D-01, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.274429 4 C s 138 -3.715838 5 C s
105 3.219247 4 C s 14 -2.557721 1 C s
134 -1.906985 5 C s 46 -1.896229 2 C pz
10 -1.312636 1 C s 45 -1.129624 2 C py
101 -1.126599 4 C s 86 0.994380 3 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.440393D+00
MO Center= 3.9D-01, 8.7D-01, -7.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.767813 1 C s 138 -5.100388 5 C s
10 2.959652 1 C s 134 -2.617140 5 C s
44 2.058484 2 C px 45 -1.176255 2 C py
6 -1.035745 1 C s 40 1.026558 2 C px
11 0.991006 1 C px 130 0.916078 5 C s
Vector 158 Occ=0.000000D+00 E= 2.531083D+00
MO Center= 4.2D-01, 9.3D-01, -7.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.639280 2 C s 80 -4.503057 3 Cl s
45 1.970646 2 C py 75 -1.690088 3 Cl py
41 -1.629128 2 C py 46 -1.607236 2 C pz
64 -1.419854 3 Cl s 76 1.378331 3 Cl pz
39 1.350140 2 C s 42 1.330081 2 C pz
Vector 159 Occ=0.000000D+00 E= 2.532515D+00
MO Center= 2.5D-01, 4.6D-01, -5.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.636689 2 C px 41 -1.477278 2 C py
130 -1.437963 5 C s 235 1.224548 14 H s
86 1.167953 3 Cl dxz 215 1.112215 12 H s
6 1.093916 1 C s 92 -1.024048 3 Cl dxz
155 -1.021857 6 H s 44 0.927989 2 C px
Vector 160 Occ=0.000000D+00 E= 2.532524D+00
MO Center= 2.7D-01, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.685947 2 C pz 40 1.539392 2 C px
101 -1.461555 4 C s 195 1.232437 10 H s
85 -1.192889 3 Cl dxy 185 1.143158 9 H s
91 1.049318 3 Cl dxy 6 1.028309 1 C s
175 -0.977282 8 H s 46 0.962758 2 C pz
Vector 161 Occ=0.000000D+00 E= 2.676392D+00
MO Center= -1.4D-01, -5.8D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -2.268512 14 H s 215 2.130901 12 H s
205 -1.829113 11 H s 105 -1.756858 4 C s
155 -1.741707 6 H s 165 1.518939 7 H s
10 1.458861 1 C s 44 -1.466077 2 C px
46 -1.306248 2 C pz 12 1.198655 1 C py
Vector 162 Occ=0.000000D+00 E= 2.676404D+00
MO Center= -2.4D-01, -2.5D-01, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 2.235854 10 H s 175 2.002624 8 H s
185 -1.925850 9 H s 225 1.932445 13 H s
134 1.855650 5 C s 155 -1.455074 6 H s
45 -1.310358 2 C py 13 1.259409 1 C pz
165 -1.234329 7 H s 138 -1.219463 5 C s
Vector 163 Occ=0.000000D+00 E= 2.746733D+00
MO Center= 9.0D-02, 2.0D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.243583 2 C s 64 -4.025124 3 Cl s
80 -3.164420 3 Cl s 43 2.026577 2 C s
41 1.678088 2 C py 94 1.386918 3 Cl dyz
42 -1.368630 2 C pz 57 -1.315846 2 C dyz
75 1.077839 3 Cl py 63 1.011975 3 Cl s
Vector 164 Occ=0.000000D+00 E= 2.795235D+00
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.203171 2 C s 64 -7.022997 3 Cl s
39 -3.222105 2 C s 14 -2.826551 1 C s
109 -2.826579 4 C s 138 -2.828092 5 C s
41 1.942233 2 C py 63 1.813599 3 Cl s
165 1.789552 7 H s 205 1.788443 11 H s
Vector 165 Occ=0.000000D+00 E= 2.869644D+00
MO Center= -9.5D-02, -4.7D-01, 7.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.139086 5 C s 14 -3.294365 1 C s
155 -2.009090 6 H s 235 1.872460 14 H s
109 -1.845968 4 C s 185 -1.728625 9 H s
134 -1.508439 5 C s 215 1.485629 12 H s
12 1.017372 1 C py 10 0.967239 1 C s
Vector 166 Occ=0.000000D+00 E= 2.869676D+00
MO Center= -1.8D-01, -1.5D-01, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.871711 4 C s 14 -4.033885 1 C s
175 -2.077559 8 H s 195 2.016587 10 H s
215 -1.460744 12 H s 105 -1.431688 4 C s
10 1.185094 1 C s 185 1.164342 9 H s
40 1.031703 2 C px 13 -1.015561 1 C pz
Vector 167 Occ=0.000000D+00 E= 2.904906D+00
MO Center= -2.1D-01, -4.7D-01, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -2.200334 10 H s 175 2.187570 8 H s
185 2.187458 9 H s 215 -2.169219 12 H s
155 -2.112488 6 H s 235 2.109760 14 H s
106 2.088002 4 C px 135 -2.020655 5 C px
13 2.000700 1 C pz 110 -1.614776 4 C px
Vector 168 Occ=0.000000D+00 E= 2.905710D+00
MO Center= -5.7D-02, -4.7D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.197174 5 C s 225 2.349227 13 H s
134 -1.887819 5 C s 109 -1.723662 4 C s
41 -1.668429 2 C py 14 -1.566716 1 C s
137 -1.451994 5 C pz 42 -1.434003 2 C pz
205 -1.261962 11 H s 227 -1.187813 13 H s
Vector 169 Occ=0.000000D+00 E= 2.905734D+00
MO Center= -2.5D-01, -2.0D-01, 3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.836161 1 C s 109 -2.750553 4 C s
165 2.083221 7 H s 40 -2.040285 2 C px
205 -2.020854 11 H s 10 -1.670454 1 C s
105 1.618559 4 C s 42 -1.364168 2 C pz
107 -1.251338 4 C py 44 1.203140 2 C px
Vector 170 Occ=0.000000D+00 E= 2.908476D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.721029 2 C s 138 -4.071530 5 C s
14 -4.036404 1 C s 109 -4.032138 4 C s
225 -2.480589 13 H s 165 -2.453862 7 H s
205 -2.451618 11 H s 64 -2.282358 3 Cl s
134 1.715798 5 C s 10 1.695743 1 C s
Vector 171 Occ=0.000000D+00 E= 3.129657D+00
MO Center= -2.6D-01, -6.5D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.751087 1 C s 105 -4.331724 4 C s
14 -3.032944 1 C s 165 -3.032317 7 H s
109 2.765336 4 C s 205 2.764886 11 H s
40 1.883057 2 C px 215 1.826853 12 H s
185 1.741447 9 H s 235 -1.684084 14 H s
Vector 172 Occ=0.000000D+00 E= 3.129671D+00
MO Center= -3.1D-01, -5.9D-01, 5.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.243846 5 C s 138 -3.349015 5 C s
225 -3.347073 13 H s 105 -2.984137 4 C s
10 -2.258014 1 C s 175 1.976768 8 H s
195 1.960835 10 H s 109 1.906041 4 C s
205 1.906034 11 H s 41 1.508343 2 C py
Vector 173 Occ=0.000000D+00 E= 3.183551D+00
MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.995702 2 C s 64 2.432616 3 Cl s
80 -1.968981 3 Cl s 155 1.613149 6 H s
175 1.618747 8 H s 185 1.614804 9 H s
195 1.619037 10 H s 215 1.613827 12 H s
235 1.612721 14 H s 10 -1.536487 1 C s
Vector 174 Occ=0.000000D+00 E= 3.190780D+00
MO Center= -2.5D-01, -3.7D-01, 6.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.329098 6 H s 235 1.231486 14 H s
123 1.138407 4 C dyz 185 -1.065354 9 H s
105 1.054797 4 C s 109 -0.952526 4 C s
42 -0.927153 2 C pz 205 0.905241 11 H s
25 0.877814 1 C dxy 40 -0.877477 2 C px
Vector 175 Occ=0.000000D+00 E= 3.190789D+00
MO Center= -2.6D-01, -7.5D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.323499 8 H s 195 1.219305 10 H s
215 -1.082251 12 H s 134 1.055608 5 C s
138 -0.949259 5 C s 152 0.917795 5 C dyz
225 0.903783 13 H s 40 -0.889933 2 C px
26 -0.846563 1 C dxz 41 0.834739 2 C py
Vector 176 Occ=0.000000D+00 E= 3.269482D+00
MO Center= -2.6D-01, -5.6D-01, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.039742 6 H s 175 -1.040561 8 H s
185 -1.040611 9 H s 195 1.040943 10 H s
215 1.040510 12 H s 235 -1.039461 14 H s
153 -0.813869 5 C dzz 119 -0.808349 4 C dxx
148 0.807784 5 C dxx 27 -0.767312 1 C dyy
Vector 177 Occ=0.000000D+00 E= 3.354419D+00
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.008517 2 C s 14 -1.872280 1 C s
109 -1.872246 4 C s 138 -1.871449 5 C s
10 -1.787121 1 C s 105 -1.788214 4 C s
134 -1.788170 5 C s 64 1.677351 3 Cl s
35 1.377899 2 C s 155 1.179048 6 H s
Vector 178 Occ=0.000000D+00 E= 3.404753D+00
MO Center= -1.5D-01, -1.0D+00, 9.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.287031 5 C s 10 -5.177225 1 C s
105 -3.111175 4 C s 136 3.102776 5 C py
41 2.904539 2 C py 40 -2.580029 2 C px
11 -2.280754 1 C px 42 2.119063 2 C pz
138 1.849121 5 C s 130 -1.833438 5 C s
Vector 179 Occ=0.000000D+00 E= 3.404762D+00
MO Center= -4.1D-01, -2.3D-01, 9.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.771569 4 C s 10 -6.579327 1 C s
40 -3.277921 2 C px 108 -3.109530 4 C pz
11 -2.900347 1 C px 42 -2.852095 2 C pz
109 1.735440 4 C s 101 -1.724620 4 C s
122 -1.495210 4 C dyy 14 -1.469217 1 C s
Vector 180 Occ=0.000000D+00 E= 3.434291D+00
MO Center= -2.4D-01, -7.2D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.857367 12 H s 235 2.814898 14 H s
130 -2.473317 5 C s 225 2.384240 13 H s
175 -2.051994 8 H s 155 -1.910732 6 H s
148 -1.768694 5 C dxx 6 1.728020 1 C s
165 -1.665413 7 H s 27 1.429169 1 C dyy
Vector 181 Occ=0.000000D+00 E= 3.434336D+00
MO Center= -2.7D-01, -4.0D-01, 6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.808438 9 H s 195 2.750965 10 H s
101 -2.420834 4 C s 205 2.336992 11 H s
155 -2.197120 6 H s 175 -2.064159 8 H s
6 1.855468 1 C s 165 -1.791085 7 H s
119 -1.747396 4 C dxx 29 1.638269 1 C dzz
Vector 182 Occ=0.000000D+00 E= 3.488714D+00
MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.781810 6 H s 175 -1.781943 8 H s
185 -1.781501 9 H s 195 1.781216 10 H s
215 1.782866 12 H s 235 -1.782189 14 H s
106 -1.456026 4 C px 135 1.458168 5 C px
13 -1.381722 1 C pz 102 -1.346124 4 C px
Vector 183 Occ=0.000000D+00 E= 3.511456D+00
MO Center= -3.6D-01, -4.4D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.993520 4 C s 14 -3.386191 1 C s
205 -2.522283 11 H s 165 2.134461 7 H s
13 -1.674677 1 C pz 40 1.541745 2 C px
44 -1.423730 2 C px 206 -1.344456 11 H s
42 1.337144 2 C pz 9 -1.280717 1 C pz
Vector 184 Occ=0.000000D+00 E= 3.511500D+00
MO Center= -2.3D-01, -8.5D-01, 3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.262429 5 C s 225 -2.688466 13 H s
14 -2.662074 1 C s 165 1.679713 7 H s
12 1.661330 1 C py 109 -1.597843 4 C s
136 -1.514703 5 C py 132 -1.454028 5 C py
226 -1.433502 13 H s 41 -1.365717 2 C py
Vector 185 Occ=0.000000D+00 E= 3.522497D+00
MO Center= -2.1D-01, -4.5D-01, 3.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.953111 2 C s 43 4.261502 2 C s
109 -2.653158 4 C s 10 -2.633690 1 C s
14 -2.643088 1 C s 105 -2.636365 4 C s
134 -2.633406 5 C s 138 -2.643451 5 C s
41 2.119784 2 C py 42 -1.731461 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.549167D+00
MO Center= -2.7D-01, -5.9D-01, 4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.098579 4 C s 42 -1.693636 2 C pz
40 -1.433794 2 C px 10 -1.384840 1 C s
155 1.254125 6 H s 185 -1.101217 9 H s
235 1.094540 14 H s 205 -1.032081 11 H s
120 1.024135 4 C dxy 101 1.017134 4 C s
Vector 187 Occ=0.000000D+00 E= 3.549188D+00
MO Center= -2.7D-01, -6.0D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.010581 5 C s 40 -1.666833 2 C px
10 -1.616507 1 C s 41 1.417825 2 C py
175 1.267171 8 H s 215 -1.183686 12 H s
150 -1.002920 5 C dxz 225 -0.991583 13 H s
195 0.985515 10 H s 102 -0.978358 4 C px
Vector 188 Occ=0.000000D+00 E= 3.559983D+00
MO Center= -2.6D-01, -5.7D-01, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.588883 2 C s 39 8.050277 2 C s
80 -4.888180 3 Cl s 10 -3.542588 1 C s
105 -3.537123 4 C s 134 -3.544450 5 C s
14 -2.924792 1 C s 109 -2.922907 4 C s
138 -2.926072 5 C s 11 -2.291641 1 C px
Vector 189 Occ=0.000000D+00 E= 3.599916D+00
MO Center= -2.3D-01, -5.3D-01, 2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.102306 4 C s 14 -2.050483 1 C s
205 1.753930 11 H s 135 -1.578767 5 C px
46 -1.489110 2 C pz 101 -1.457285 4 C s
12 -1.392242 1 C py 42 1.386489 2 C pz
8 -1.378864 1 C py 235 1.377513 14 H s
Vector 190 Occ=0.000000D+00 E= 3.599948D+00
MO Center= -1.9D-01, -4.0D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.974247 5 C s 14 -2.398337 1 C s
225 1.681318 13 H s 106 -1.561072 4 C px
44 -1.469676 2 C px 13 1.409976 1 C pz
130 -1.397199 5 C s 9 1.374444 1 C pz
195 1.378869 10 H s 40 1.367902 2 C px
Vector 191 Occ=0.000000D+00 E= 3.669609D+00
MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.662840 2 C s 43 -2.920868 2 C s
35 -2.194548 2 C s 165 -1.907245 7 H s
205 -1.907178 11 H s 225 -1.907140 13 H s
53 -1.738279 2 C dxx 57 -1.591959 2 C dyz
58 -1.291737 2 C dzz 103 -1.268533 4 C py
Vector 192 Occ=0.000000D+00 E= 3.690316D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.400537 1 C dxz 25 1.140222 1 C dxy
102 -1.123270 4 C px 131 1.120281 5 C px
9 -1.066000 1 C pz 121 -1.005997 4 C dxz
123 0.970349 4 C dyz 149 -0.947360 5 C dxy
8 -0.866319 1 C py 152 -0.824609 5 C dyz
Vector 193 Occ=0.000000D+00 E= 3.693385D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.997402 2 C s 35 2.860982 2 C s
39 -2.462729 2 C s 53 2.229577 2 C dxx
165 -2.073485 7 H s 205 -2.072394 11 H s
225 -2.075102 13 H s 57 1.942392 2 C dyz
132 -1.951258 5 C py 104 1.836258 4 C pz
Vector 194 Occ=0.000000D+00 E= 3.720279D+00
MO Center= -1.9D-01, -4.4D-01, 4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.933019 9 H s 195 2.930667 10 H s
105 -2.544404 4 C s 123 -1.955510 4 C dyz
215 -1.695577 12 H s 175 -1.662475 8 H s
119 -1.443148 4 C dxx 26 1.350159 1 C dxz
103 -1.354433 4 C py 152 1.330314 5 C dyz
Vector 195 Occ=0.000000D+00 E= 3.720330D+00
MO Center= -2.3D-01, -4.8D-01, 3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.667815 6 H s 235 -2.650724 14 H s
175 2.427109 8 H s 215 -2.401966 12 H s
10 -2.210676 1 C s 134 2.192419 5 C s
25 1.626163 1 C dxy 28 -1.448223 1 C dyz
148 1.376659 5 C dxx 8 -1.232161 1 C py
Vector 196 Occ=0.000000D+00 E= 3.736922D+00
MO Center= -2.1D-01, -4.5D-01, 3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.514577 11 H s 54 2.373666 2 C dxy
165 -2.041832 7 H s 101 -1.849786 4 C s
175 -1.696540 8 H s 195 1.540638 10 H s
57 1.513649 2 C dyz 6 1.503123 1 C s
48 -1.402469 2 C dxy 215 -1.395146 12 H s
Vector 197 Occ=0.000000D+00 E= 3.736953D+00
MO Center= -2.1D-01, -4.6D-01, 3.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.628195 2 C dxz 225 -2.630190 13 H s
130 1.939803 5 C s 165 1.724809 7 H s
155 1.700411 6 H s 185 1.539091 9 H s
151 1.523395 5 C dyy 49 -1.479578 2 C dxz
26 1.404035 1 C dxz 235 -1.404685 14 H s
Vector 198 Occ=0.000000D+00 E= 3.787485D+00
MO Center= -7.6D-02, -7.8D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.574848 2 C dzz 53 -1.547735 2 C dxx
101 -1.552339 4 C s 235 -1.519391 14 H s
215 1.448899 12 H s 6 1.428843 1 C s
27 1.310249 1 C dyy 122 -1.230172 4 C dyy
155 -1.230032 6 H s 55 1.176170 2 C dxz
Vector 199 Occ=0.000000D+00 E= 3.787507D+00
MO Center= -3.7D-01, -2.0D-01, 6.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.719417 5 C s 195 1.548133 10 H s
56 -1.495369 2 C dyy 175 1.499539 8 H s
55 1.380840 2 C dxz 29 -1.349900 1 C dzz
54 1.355498 2 C dxy 185 -1.128372 9 H s
119 -1.079297 4 C dxx 57 -1.071740 2 C dyz
Vector 200 Occ=0.000000D+00 E= 3.844736D+00
MO Center= -5.3D-01, -9.3D-01, 3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.810900 8 H s 215 1.810426 12 H s
105 1.517697 4 C s 9 1.160259 1 C pz
26 -1.145302 1 C dxz 205 -1.116062 11 H s
153 -1.059710 5 C dzz 133 1.052974 5 C pz
42 1.018978 2 C pz 195 -0.961913 10 H s
Vector 201 Occ=0.000000D+00 E= 3.844748D+00
MO Center= -1.8D-01, -6.1D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.601878 6 H s 235 -1.591186 14 H s
185 1.546349 9 H s 195 -1.535448 10 H s
134 1.318985 5 C s 10 -1.310671 1 C s
102 1.222030 4 C px 40 1.069535 2 C px
25 1.042845 1 C dxy 131 1.030744 5 C px
Vector 202 Occ=0.000000D+00 E= 3.903901D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.576224 1 C dxz 149 -0.536438 5 C dxy
121 -0.533716 4 C dxz 25 0.470190 1 C dxy
110 -0.446779 4 C px 139 0.446932 5 C px
17 -0.424036 1 C pz 152 -0.407535 5 C dyz
157 0.401977 6 H s 177 -0.401967 8 H s
Vector 203 Occ=0.000000D+00 E= 3.983140D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.843011 2 C s 80 3.667381 3 Cl s
45 -2.157935 2 C py 41 -1.936391 2 C py
57 1.785782 2 C dyz 46 1.761602 2 C pz
42 1.579024 2 C pz 10 -1.362184 1 C s
35 -1.365323 2 C s 105 -1.362768 4 C s
Vector 204 Occ=0.000000D+00 E= 4.009379D+00
MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.808131 4 C px 135 -0.808385 5 C px
26 0.780669 1 C dxz 13 0.766503 1 C pz
25 0.637082 1 C dxy 12 0.625734 1 C py
121 -0.614850 4 C dxz 149 -0.593815 5 C dxy
137 -0.563390 5 C pz 123 0.538539 4 C dyz
Vector 205 Occ=0.000000D+00 E= 4.026235D+00
MO Center= -2.4D-01, -5.7D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.100939 4 C s 14 -4.740747 1 C s
138 -2.361991 5 C s 46 -2.127929 2 C pz
105 1.947165 4 C s 44 -1.818742 2 C px
10 -1.301225 1 C s 112 -1.256705 4 C pz
185 -1.035783 9 H s 195 -1.033542 10 H s
Vector 206 Occ=0.000000D+00 E= 4.026259D+00
MO Center= -1.9D-01, -3.8D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.837093 5 C s 14 -5.463696 1 C s
44 -2.094595 2 C px 134 1.873723 5 C s
45 1.792585 2 C py 10 -1.496746 1 C s
109 -1.374225 4 C s 15 -1.116690 1 C px
140 1.101807 5 C py 46 1.025835 2 C pz
Vector 207 Occ=0.000000D+00 E= 4.038110D+00
MO Center= 1.9D-01, -1.2D+00, 6.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.259312 5 C s 105 -0.968137 4 C s
137 0.878878 5 C pz 155 0.701751 6 H s
225 -0.691474 13 H s 135 -0.674987 5 C px
185 0.633852 9 H s 107 0.621904 4 C py
232 -0.600990 13 H py 175 -0.591559 8 H s
Vector 208 Occ=0.000000D+00 E= 4.038122D+00
MO Center= -9.7D-01, -5.0D-01, 7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.284713 1 C s 105 -0.890645 4 C s
12 -0.799328 1 C py 44 0.744267 2 C px
171 -0.717461 7 H px 165 -0.706333 7 H s
235 0.708579 14 H s 107 0.698986 4 C py
54 0.671478 2 C dxy 195 0.656555 10 H s
Vector 209 Occ=0.000000D+00 E= 4.106033D+00
MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.836653 2 C s 80 -3.255014 3 Cl s
57 -1.352692 2 C dyz 137 -1.021016 5 C pz
107 0.986719 4 C py 12 0.831589 1 C py
64 0.834122 3 Cl s 51 0.821647 2 C dyz
35 0.800985 2 C s 56 0.795066 2 C dyy
Vector 210 Occ=0.000000D+00 E= 4.113949D+00
MO Center= -1.8D-01, -4.9D-01, 5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.902336 1 C s 138 -1.894502 5 C s
11 -1.444268 1 C px 136 1.415675 5 C py
10 -1.372563 1 C s 134 1.368163 5 C s
40 -1.046647 2 C px 166 -0.823336 7 H s
226 0.819900 13 H s 44 -0.790598 2 C px
Vector 211 Occ=0.000000D+00 E= 4.113970D+00
MO Center= -3.3D-01, -6.2D-01, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.193533 4 C s 108 1.632409 4 C pz
105 -1.582155 4 C s 138 -1.101988 5 C s
14 -1.089631 1 C s 42 0.994522 2 C pz
206 -0.949165 11 H s 101 0.874121 4 C s
11 0.829876 1 C px 134 0.796221 5 C s
Vector 212 Occ=0.000000D+00 E= 4.164823D+00
MO Center= -4.8D-01, -1.0D+00, 8.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.086612 4 C px 135 -1.083206 5 C px
13 1.030839 1 C pz 12 0.840407 1 C py
137 -0.754799 5 C pz 107 -0.715613 4 C py
211 -0.578341 11 H px 231 0.576417 13 H px
173 -0.549311 7 H pz 208 0.500490 11 H px
Vector 213 Occ=0.000000D+00 E= 4.168641D+00
MO Center= -1.6D-01, -6.7D-01, 6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.996594 2 C px 14 1.984358 1 C s
10 1.803880 1 C s 138 -1.234637 5 C s
134 -1.123441 5 C s 135 1.057612 5 C px
106 1.006532 4 C px 11 0.808998 1 C px
6 -0.779267 1 C s 28 0.746842 1 C dyz
Vector 214 Occ=0.000000D+00 E= 4.168652D+00
MO Center= -4.4D-01, -6.4D-01, 4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.859690 4 C s 46 1.706471 2 C pz
105 -1.690630 4 C s 138 1.577717 5 C s
134 1.434833 5 C s 45 1.259532 2 C py
137 1.069386 5 C pz 107 0.969676 4 C py
55 -0.892297 2 C dxz 13 0.839813 1 C pz
Vector 215 Occ=0.000000D+00 E= 4.186450D+00
MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.116709 3 Cl s 45 -1.672674 2 C py
80 1.587413 3 Cl s 46 1.362167 2 C pz
57 -0.983777 2 C dyz 28 0.975314 1 C dyz
150 0.932875 5 C dxz 90 -0.921405 3 Cl dxx
120 -0.908812 4 C dxy 95 -0.871766 3 Cl dzz
Vector 216 Occ=0.000000D+00 E= 4.198091D+00
MO Center= -3.2D-01, -8.3D-01, 7.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.194717 5 C s 14 -0.962128 1 C s
137 0.911802 5 C pz 55 0.747728 2 C dxz
13 -0.728146 1 C pz 225 -0.662864 13 H s
26 0.657826 1 C dxz 243 -0.587784 14 H pz
12 0.584602 1 C py 240 0.555897 14 H pz
Vector 217 Occ=0.000000D+00 E= 4.198117D+00
MO Center= -1.8D-01, -2.8D-01, 8.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.242002 4 C s 107 -1.008971 4 C py
14 -0.821554 1 C s 12 0.748641 1 C py
54 -0.741654 2 C dxy 205 -0.691697 11 H s
25 -0.664695 1 C dxy 202 0.649817 10 H py
199 -0.610986 10 H py 120 -0.521658 4 C dxy
Vector 218 Occ=0.000000D+00 E= 4.314825D+00
MO Center= 3.9D-01, -7.0D-01, 8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.878035 4 C s 105 3.552555 4 C s
138 -3.312996 5 C s 134 -3.035702 5 C s
215 1.280769 12 H s 42 1.267034 2 C pz
185 -1.261302 9 H s 206 -1.075781 11 H s
104 1.017646 4 C pz 41 0.942107 2 C py
Vector 219 Occ=0.000000D+00 E= 4.314834D+00
MO Center= -9.7D-01, -5.8D-01, 2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.152692 1 C s 10 3.803823 1 C s
138 -2.564503 5 C s 134 -2.349121 5 C s
109 -1.587797 4 C s 40 -1.487152 2 C px
105 -1.454971 4 C s 7 -1.249231 1 C px
235 1.214363 14 H s 155 -1.159702 6 H s
Vector 220 Occ=0.000000D+00 E= 4.393600D+00
MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.069377 2 C s 39 6.020094 2 C s
64 -3.647724 3 Cl s 80 -3.240524 3 Cl s
14 -2.624932 1 C s 109 -2.624993 4 C s
138 -2.624771 5 C s 35 -2.045945 2 C s
41 -1.433973 2 C py 42 1.169785 2 C pz
Vector 221 Occ=0.000000D+00 E= 4.506387D+00
MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.909289 3 Cl s 43 3.712412 2 C s
39 2.899316 2 C s 14 1.956727 1 C s
109 1.956895 4 C s 138 1.956481 5 C s
156 -1.106557 6 H s 176 -1.106702 8 H s
186 -1.106634 9 H s 196 -1.106620 10 H s
Vector 222 Occ=0.000000D+00 E= 4.619130D+00
MO Center= 4.5D-01, 1.0D+00, -8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.160292 3 Cl s 63 6.868574 3 Cl s
43 -4.441734 2 C s 90 -4.331895 3 Cl dxx
93 -4.321710 3 Cl dyy 95 -4.326048 3 Cl dzz
62 -3.759454 3 Cl s 80 -3.726525 3 Cl s
84 -3.208850 3 Cl dxx 87 -3.189051 3 Cl dyy
Vector 223 Occ=0.000000D+00 E= 4.757903D+00
MO Center= -7.1D-02, -1.0D+00, 7.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.145893 5 C s 14 -1.813005 1 C s
130 1.449736 5 C s 109 -1.333211 4 C s
132 1.191071 5 C py 151 1.161127 5 C dyy
37 1.033888 2 C py 153 1.009603 5 C dzz
41 0.996168 2 C py 148 0.902591 5 C dxx
Vector 224 Occ=0.000000D+00 E= 4.757937D+00
MO Center= -4.7D-01, -1.7D-01, 8.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.862535 4 C s 14 -2.586198 1 C s
101 1.319435 4 C s 36 -1.198928 2 C px
6 -1.191954 1 C s 40 -1.155023 2 C px
104 -1.154688 4 C pz 7 -1.146576 1 C px
124 1.071791 4 C dzz 122 0.988498 4 C dyy
Vector 225 Occ=0.000000D+00 E= 5.041995D+00
MO Center= -5.0D-01, -2.9D-01, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.894726 4 C py 117 0.882195 4 C dyz
22 -0.755541 1 C dyz 8 -0.745814 1 C py
205 0.738257 11 H s 165 -0.599425 7 H s
206 -0.591626 11 H s 209 0.538734 11 H py
114 -0.532816 4 C dxy 19 0.519328 1 C dxy
Vector 226 Occ=0.000000D+00 E= 5.042041D+00
MO Center= -2.5D-01, -1.4D+00, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.841301 5 C pz 225 -0.772520 13 H s
146 -0.744219 5 C dyz 229 -0.625332 13 H py
226 0.618765 13 H s 22 0.602406 1 C dyz
9 -0.598971 1 C pz 138 -0.522396 5 C s
165 0.506568 7 H s 144 -0.499343 5 C dxz
Vector 227 Occ=0.000000D+00 E= 5.051601D+00
MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.528545 4 C px 131 -0.528349 5 C px
198 0.517309 10 H px 238 -0.517221 14 H px
9 0.501598 1 C pz 180 0.483296 8 H pz
220 -0.481642 12 H pz 20 -0.459927 1 C dxz
113 0.459625 4 C dxx 142 -0.459551 5 C dxx
Vector 228 Occ=0.000000D+00 E= 5.151249D+00
MO Center= -8.6D-01, -5.8D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.453288 4 C s 138 -1.651384 5 C s
46 -1.150795 2 C pz 55 1.079670 2 C dxz
9 1.069053 1 C pz 155 -1.041231 6 H s
54 0.989923 2 C dxy 235 -0.994032 14 H s
101 -0.941865 4 C s 8 0.820605 1 C py
Vector 229 Occ=0.000000D+00 E= 5.151253D+00
MO Center= 4.8D-01, -2.6D-01, 9.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.369496 1 C s 138 -1.879715 5 C s
44 1.281924 2 C px 102 -1.164121 4 C px
185 -1.021180 9 H s 215 -0.943993 12 H s
6 -0.910009 1 C s 57 -0.863858 2 C dyz
131 -0.864036 5 C px 53 0.858150 2 C dxx
Vector 230 Occ=0.000000D+00 E= 5.194189D+00
MO Center= -4.0D-01, -8.7D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.809314 3 Cl s 57 -1.564321 2 C dyz
64 -1.142473 3 Cl s 39 -0.997259 2 C s
165 0.961423 7 H s 205 0.960905 11 H s
225 0.961672 13 H s 28 0.951472 1 C dyz
103 0.933016 4 C py 8 0.896138 1 C py
Vector 231 Occ=0.000000D+00 E= 8.817248D+00
MO Center= -6.4D-01, -8.9D-01, -7.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.653646 1 C s 134 -5.539465 5 C s
6 4.480638 1 C s 130 -4.388828 5 C s
21 -2.295386 1 C dyy 23 -2.303772 1 C dzz
18 -2.270149 1 C dxx 147 2.253496 5 C dzz
142 2.241331 5 C dxx 145 2.234250 5 C dyy
Vector 232 Occ=0.000000D+00 E= 8.817251D+00
MO Center= 9.5D-02, -3.1D-01, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.461833 4 C s 101 5.120725 4 C s
134 -3.331784 5 C s 10 -3.131781 1 C s
130 -2.639714 5 C s 113 -2.621551 4 C dxx
116 -2.627313 4 C dyy 118 -2.601917 4 C dzz
6 -2.481202 1 C s 119 -2.289578 4 C dxx
Vector 233 Occ=0.000000D+00 E= 8.837868D+00
MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.448078 2 C s 43 -8.324657 2 C s
35 4.939360 2 C s 56 -3.063670 2 C dyy
58 -3.038004 2 C dzz 53 -3.003031 2 C dxx
50 -2.964309 2 C dyy 52 -2.962621 2 C dzz
10 -2.946740 1 C s 47 -2.960352 2 C dxx
Vector 234 Occ=0.000000D+00 E= 8.869997D+00
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.487487 2 C s 39 -5.780873 2 C s
6 -3.813160 1 C s 101 -3.813422 4 C s
130 -3.814211 5 C s 10 -2.944044 1 C s
105 -2.944207 4 C s 134 -2.945385 5 C s
14 -2.608372 1 C s 109 -2.608223 4 C s
Vector 235 Occ=0.000000D+00 E= 1.437576D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.356894 3 Cl s 63 4.874341 3 Cl s
61 -3.142826 3 Cl s 43 -2.832791 2 C s
84 -2.642144 3 Cl dxx 87 -2.644142 3 Cl dyy
89 -2.643295 3 Cl dzz 90 -2.115825 3 Cl dxx
93 -2.104024 3 Cl dyy 95 -2.109019 3 Cl dzz
Vector 236 Occ=0.000000D+00 E= 2.614669D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.561221 3 Cl px 65 2.543346 3 Cl px
69 -2.064642 3 Cl py 66 -2.050232 3 Cl py
71 -1.842485 3 Cl px 72 1.485259 3 Cl py
70 -1.098532 3 Cl pz 67 -1.090865 3 Cl pz
138 -1.067479 5 C s 74 1.031994 3 Cl px
Vector 237 Occ=0.000000D+00 E= 2.614672D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.559433 3 Cl pz 67 2.541571 3 Cl pz
68 2.032943 3 Cl px 65 2.018756 3 Cl px
73 -1.841205 3 Cl pz 71 -1.462458 3 Cl px
69 1.160103 3 Cl py 66 1.152007 3 Cl py
109 -1.135010 4 C s 76 1.031287 3 Cl pz
Vector 238 Occ=0.000000D+00 E= 2.742525D+01
MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.632255 3 Cl py 69 2.620072 3 Cl py
67 -2.147063 3 Cl pz 70 -2.137126 3 Cl pz
72 -2.085118 3 Cl py 39 2.023122 2 C s
43 -1.721568 2 C s 73 1.700776 3 Cl pz
75 1.613334 3 Cl py 80 1.551562 3 Cl s
Vector 239 Occ=0.000000D+00 E= 3.530137D+01
MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.950239 2 C s 43 -8.846478 2 C s
6 3.393591 1 C s 101 3.394580 4 C s
130 3.393040 5 C s 14 3.092705 1 C s
109 3.092717 4 C s 138 3.092723 5 C s
53 -2.839061 2 C dxx 56 -2.823203 2 C dyy
Vector 240 Occ=0.000000D+00 E= 3.538102D+01
MO Center= -2.9D-01, -1.1D+00, -8.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.289973 5 C s 10 -5.400523 1 C s
130 4.375988 5 C s 126 -3.574743 5 C s
6 -3.241390 1 C s 2 2.648015 1 C s
148 -2.442092 5 C dxx 151 -2.316324 5 C dyy
153 -2.289588 5 C dzz 147 -2.189954 5 C dzz
Vector 241 Occ=0.000000D+00 E= 3.538113D+01
MO Center= -2.6D-01, -1.4D-01, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.327139 4 C s 10 -5.299635 1 C s
101 4.397488 4 C s 97 -3.592485 4 C s
6 -3.181316 1 C s 2 2.598762 1 C s
119 -2.450269 4 C dxx 124 -2.342839 4 C dzz
122 -2.290164 4 C dyy 116 -2.205369 4 C dyy
Vector 242 Occ=0.000000D+00 E= 3.578729D+01
MO Center= -1.8D-01, -3.9D-01, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.962598 2 C s 43 -8.795016 2 C s
10 -4.600189 1 C s 105 -4.599541 4 C s
134 -4.600041 5 C s 31 -3.779881 2 C s
35 3.648670 2 C s 56 -3.100198 2 C dyy
58 -3.038856 2 C dzz 53 -2.955037 2 C dxx
Vector 243 Occ=0.000000D+00 E= 2.211506D+02
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979147 3 Cl s 61 -1.766761 3 Cl s
59 -1.555304 3 Cl s 64 1.209627 3 Cl s
63 1.087317 3 Cl s 62 0.775312 3 Cl s
43 -0.665125 2 C s 84 -0.624941 3 Cl dxx
87 -0.625359 3 Cl dyy 89 -0.625182 3 Cl dzz
center of mass
--------------
x = 0.06716843 y = 0.14729460 z = -0.12013703
moments of inertia (a.u.)
------------------
586.509297938596 -51.385434216731 41.900349257360
-51.385434216731 497.316548758809 91.855661044072
41.900349257360 91.855661044072 535.029069163108
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.322172 -0.159682 -0.159682 -0.002808
1 0 1 0 -0.706178 -0.351747 -0.351747 -0.002684
1 0 0 1 0.575979 0.286941 0.286941 0.002098
2 2 0 0 -29.678058 -85.415463 -85.415463 141.152868
2 1 1 0 -0.430163 -11.671823 -11.671823 22.913482
2 1 0 1 0.350825 9.516365 9.516365 -18.681905
2 0 2 0 -30.424728 -105.675346 -105.675346 180.925964
2 0 1 1 0.769163 20.863370 20.863370 -40.957578
2 0 0 2 -30.109013 -97.108531 -97.108531 164.108050
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 243
number of shells: 113
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 15.0 434
Grid pruning is: on
Number of quadrature shells: 689
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=b3lyp formula=C4Cl1H9 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000006 0.000002 -0.000009
2 C -0.236205 -0.517682 0.422266 -0.000019 0.000012 0.000023
3 Cl 0.940871 2.062373 -1.682108 0.000008 0.000011 0.000000
4 C 0.783949 0.024235 3.058684 -0.000001 -0.000028 -0.000004
5 C 0.783898 -2.991449 -0.638476 0.000002 -0.000003 -0.000028
6 H -3.810695 1.396208 1.015604 0.000003 0.000001 0.000011
7 H -3.880248 -1.901301 1.550733 0.000004 0.000002 -0.000009
8 H -3.810485 -0.714739 -1.572031 -0.000001 -0.000008 -0.000002
9 H 0.114307 1.840158 3.755337 0.000004 0.000000 -0.000001
10 H 2.840877 0.037782 3.070748 -0.000005 0.000011 0.000001
11 H 0.136837 -1.446847 4.354884 -0.000006 0.000001 0.000010
12 H 0.114067 -3.309146 -2.557230 0.000005 0.000000 0.000016
13 H 0.136721 -4.556540 0.542410 0.000002 0.000020 0.000003
14 H 2.840822 -3.000903 -0.654256 -0.000003 -0.000021 -0.000012
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.47 |
----------------------------------------
| WALL | 0.01 | 0.47 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -618.14751130 -3.5D-06 0.00002 0.00001 0.00009 0.00022 14.1
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 1.52317 -0.00001
2 Stretch 1 6 1.08853 0.00000
3 Stretch 1 7 1.09258 -0.00001
4 Stretch 1 8 1.08853 0.00000
5 Stretch 2 3 1.86872 0.00001
6 Stretch 2 4 1.52317 -0.00000
7 Stretch 2 5 1.52319 0.00001
8 Stretch 4 9 1.08853 0.00000
9 Stretch 4 10 1.08852 -0.00000
10 Stretch 4 11 1.09259 0.00001
11 Stretch 5 12 1.08851 -0.00002
12 Stretch 5 13 1.09257 -0.00001
13 Stretch 5 14 1.08852 -0.00000
14 Bend 1 2 3 106.86542 0.00000
15 Bend 1 2 4 111.94833 0.00000
16 Bend 1 2 5 111.94255 -0.00001
17 Bend 2 1 6 111.16516 -0.00000
18 Bend 2 1 7 109.25123 -0.00000
19 Bend 2 1 8 111.16294 0.00000
20 Bend 2 4 9 111.16340 -0.00000
21 Bend 2 4 10 111.16268 0.00000
22 Bend 2 4 11 109.25632 0.00001
23 Bend 2 5 12 111.16653 0.00000
24 Bend 2 5 13 109.24515 -0.00001
25 Bend 2 5 14 111.17141 0.00002
26 Bend 3 2 4 106.86554 -0.00000
27 Bend 3 2 5 106.86817 0.00000
28 Bend 4 2 5 111.94620 0.00001
29 Bend 6 1 7 108.32411 0.00000
30 Bend 6 1 8 108.52879 0.00000
31 Bend 7 1 8 108.32220 -0.00000
32 Bend 9 4 10 108.52553 -0.00000
33 Bend 9 4 11 108.32094 -0.00000
34 Bend 10 4 11 108.32556 0.00000
35 Bend 12 5 13 108.32244 0.00000
36 Bend 12 5 14 108.52733 -0.00001
37 Bend 13 5 14 108.32129 -0.00000
38 Torsion 1 2 4 9 -56.17632 -0.00000
39 Torsion 1 2 4 10 -177.18829 0.00000
40 Torsion 1 2 4 11 63.31505 -0.00001
41 Torsion 1 2 5 12 56.16542 -0.00000
42 Torsion 1 2 5 13 -63.32258 -0.00000
43 Torsion 1 2 5 14 177.18781 0.00000
44 Torsion 3 2 1 6 -60.50431 -0.00000
45 Torsion 3 2 1 7 -179.99744 -0.00000
46 Torsion 3 2 1 8 60.51318 0.00000
47 Torsion 3 2 4 9 60.50473 -0.00000
48 Torsion 3 2 4 10 -60.50724 0.00000
49 Torsion 3 2 4 11 179.99610 -0.00000
50 Torsion 3 2 5 12 -60.51408 -0.00000
51 Torsion 3 2 5 13 179.99791 -0.00000
52 Torsion 3 2 5 14 60.50830 0.00000
53 Torsion 4 2 1 6 56.17681 -0.00000
54 Torsion 4 2 1 7 -63.31631 -0.00000
55 Torsion 4 2 1 8 177.19430 0.00000
56 Torsion 4 2 5 12 -177.19572 -0.00000
57 Torsion 4 2 5 13 63.31628 -0.00000
58 Torsion 4 2 5 14 -56.17334 0.00000
59 Torsion 5 2 1 6 -177.18548 -0.00000
60 Torsion 5 2 1 7 63.32140 0.00000
61 Torsion 5 2 1 8 -56.16799 0.00000
62 Torsion 5 2 4 9 177.18795 0.00000
63 Torsion 5 2 4 10 56.17598 0.00001
64 Torsion 5 2 4 11 -63.32067 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -618.14751130 -3.5D-06 0.00002 0.00001 0.00009 0.00022 14.1
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 1.52317 -0.00001
2 Stretch 1 6 1.08853 0.00000
3 Stretch 1 7 1.09258 -0.00001
4 Stretch 1 8 1.08853 0.00000
5 Stretch 2 3 1.86872 0.00001
6 Stretch 2 4 1.52317 -0.00000
7 Stretch 2 5 1.52319 0.00001
8 Stretch 4 9 1.08853 0.00000
9 Stretch 4 10 1.08852 -0.00000
10 Stretch 4 11 1.09259 0.00001
11 Stretch 5 12 1.08851 -0.00002
12 Stretch 5 13 1.09257 -0.00001
13 Stretch 5 14 1.08852 -0.00000
14 Bend 1 2 3 106.86542 0.00000
15 Bend 1 2 4 111.94833 0.00000
16 Bend 1 2 5 111.94255 -0.00001
17 Bend 2 1 6 111.16516 -0.00000
18 Bend 2 1 7 109.25123 -0.00000
19 Bend 2 1 8 111.16294 0.00000
20 Bend 2 4 9 111.16340 -0.00000
21 Bend 2 4 10 111.16268 0.00000
22 Bend 2 4 11 109.25632 0.00001
23 Bend 2 5 12 111.16653 0.00000
24 Bend 2 5 13 109.24515 -0.00001
25 Bend 2 5 14 111.17141 0.00002
26 Bend 3 2 4 106.86554 -0.00000
27 Bend 3 2 5 106.86817 0.00000
28 Bend 4 2 5 111.94620 0.00001
29 Bend 6 1 7 108.32411 0.00000
30 Bend 6 1 8 108.52879 0.00000
31 Bend 7 1 8 108.32220 -0.00000
32 Bend 9 4 10 108.52553 -0.00000
33 Bend 9 4 11 108.32094 -0.00000
34 Bend 10 4 11 108.32556 0.00000
35 Bend 12 5 13 108.32244 0.00000
36 Bend 12 5 14 108.52733 -0.00001
37 Bend 13 5 14 108.32129 -0.00000
38 Torsion 1 2 4 9 -56.17632 -0.00000
39 Torsion 1 2 4 10 -177.18829 0.00000
40 Torsion 1 2 4 11 63.31505 -0.00001
41 Torsion 1 2 5 12 56.16542 -0.00000
42 Torsion 1 2 5 13 -63.32258 -0.00000
43 Torsion 1 2 5 14 177.18781 0.00000
44 Torsion 3 2 1 6 -60.50431 -0.00000
45 Torsion 3 2 1 7 -179.99744 -0.00000
46 Torsion 3 2 1 8 60.51318 0.00000
47 Torsion 3 2 4 9 60.50473 -0.00000
48 Torsion 3 2 4 10 -60.50724 0.00000
49 Torsion 3 2 4 11 179.99610 -0.00000
50 Torsion 3 2 5 12 -60.51408 -0.00000
51 Torsion 3 2 5 13 179.99791 -0.00000
52 Torsion 3 2 5 14 60.50830 0.00000
53 Torsion 4 2 1 6 56.17681 -0.00000
54 Torsion 4 2 1 7 -63.31631 -0.00000
55 Torsion 4 2 1 8 177.19430 0.00000
56 Torsion 4 2 5 12 -177.19572 -0.00000
57 Torsion 4 2 5 13 63.31628 -0.00000
58 Torsion 4 2 5 14 -56.17334 0.00000
59 Torsion 5 2 1 6 -177.18548 -0.00000
60 Torsion 5 2 1 7 63.32140 0.00000
61 Torsion 5 2 1 8 -56.16799 0.00000
62 Torsion 5 2 4 9 177.18795 0.00000
63 Torsion 5 2 4 10 56.17598 0.00001
64 Torsion 5 2 4 11 -63.32067 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 -1.64659421 -0.22034166 0.17964614
2 C 6.0000 -0.12499423 -0.27394580 0.22345370
3 Cl 17.0000 0.49788755 1.09136081 -0.89013323
4 C 6.0000 0.41484806 0.01282456 1.61858572
5 C 6.0000 0.41482096 -1.58300699 -0.33786693
6 H 1.0000 -2.01653310 0.73884152 0.53743455
7 H 1.0000 -2.05333897 -1.00612536 0.82061287
8 H 1.0000 -2.01642181 -0.37822341 -0.83188322
9 H 1.0000 0.06048884 0.97376980 1.98723864
10 H 1.0000 1.50332728 0.01999340 1.62496978
11 H 1.0000 0.07241090 -0.76563853 2.30450554
12 H 1.0000 0.06036175 -1.75112497 -1.35322817
13 H 1.0000 0.07234949 -2.41121728 0.28703077
14 H 1.0000 1.50329812 -1.58800976 -0.34621745
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 239.7613418890
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0028075765 -0.0026837265 0.0020980923
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 1.52317 -0.00001
2 Stretch 1 6 1.08853 -0.00003
3 Stretch 1 7 1.09258 -0.00002
4 Stretch 1 8 1.08853 -0.00001
5 Stretch 2 3 1.86872 -0.00009
6 Stretch 2 4 1.52317 -0.00004
7 Stretch 2 5 1.52319 -0.00001
8 Stretch 4 9 1.08853 -0.00001
9 Stretch 4 10 1.08852 -0.00002
10 Stretch 4 11 1.09259 -0.00001
11 Stretch 5 12 1.08851 -0.00003
12 Stretch 5 13 1.09257 -0.00002
13 Stretch 5 14 1.08852 -0.00002
14 Bend 1 2 3 106.86542 -0.00465
15 Bend 1 2 4 111.94833 -0.00059
16 Bend 1 2 5 111.94255 0.00314
17 Bend 2 1 6 111.16516 -0.00327
18 Bend 2 1 7 109.25123 -0.00640
19 Bend 2 1 8 111.16294 0.00305
20 Bend 2 4 9 111.16340 -0.00110
21 Bend 2 4 10 111.16268 -0.00478
22 Bend 2 4 11 109.25632 0.00029
23 Bend 2 5 12 111.16653 0.00306
24 Bend 2 5 13 109.24515 -0.00689
25 Bend 2 5 14 111.17141 0.00143
26 Bend 3 2 4 106.86554 0.00064
27 Bend 3 2 5 106.86817 -0.00084
28 Bend 4 2 5 111.94620 0.00180
29 Bend 6 1 7 108.32411 0.00466
30 Bend 6 1 8 108.52879 0.00062
31 Bend 7 1 8 108.32220 0.00157
32 Bend 9 4 10 108.52553 0.00358
33 Bend 9 4 11 108.32094 -0.00099
34 Bend 10 4 11 108.32556 0.00321
35 Bend 12 5 13 108.32244 0.00250
36 Bend 12 5 14 108.52733 -0.00218
37 Bend 13 5 14 108.32129 0.00216
38 Torsion 1 2 4 9 -56.17632 0.00438
39 Torsion 1 2 4 10 -177.18829 0.00385
40 Torsion 1 2 4 11 63.31505 0.00265
41 Torsion 1 2 5 12 56.16542 -0.00308
42 Torsion 1 2 5 13 -63.32258 -0.00364
43 Torsion 1 2 5 14 177.18781 -0.00277
44 Torsion 3 2 1 6 -60.50431 0.00024
45 Torsion 3 2 1 7 -179.99744 0.00061
46 Torsion 3 2 1 8 60.51318 0.00088
47 Torsion 3 2 4 9 60.50473 -0.00116
48 Torsion 3 2 4 10 -60.50724 -0.00169
49 Torsion 3 2 4 11 179.99610 -0.00289
50 Torsion 3 2 5 12 -60.51408 0.00134
51 Torsion 3 2 5 13 179.99791 0.00077
52 Torsion 3 2 5 14 60.50830 0.00164
53 Torsion 4 2 1 6 56.17681 -0.00211
54 Torsion 4 2 1 7 -63.31631 -0.00174
55 Torsion 4 2 1 8 177.19430 -0.00147
56 Torsion 4 2 5 12 -177.19572 0.00010
57 Torsion 4 2 5 13 63.31628 -0.00047
58 Torsion 4 2 5 14 -56.17334 0.00040
59 Torsion 5 2 1 6 -177.18548 0.00236
60 Torsion 5 2 1 7 63.32140 0.00273
61 Torsion 5 2 1 8 -56.16799 0.00300
62 Torsion 5 2 4 9 177.18795 -0.00081
63 Torsion 5 2 4 10 56.17598 -0.00134
64 Torsion 5 2 4 11 -63.32067 -0.00254
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.87838 | 1.52317
3 Cl | 2 C | 3.53137 | 1.86872
4 C | 2 C | 2.87838 | 1.52317
5 C | 2 C | 2.87842 | 1.52319
6 H | 1 C | 2.05703 | 1.08853
7 H | 1 C | 2.06468 | 1.09258
8 H | 1 C | 2.05702 | 1.08853
9 H | 4 C | 2.05702 | 1.08853
10 H | 4 C | 2.05701 | 1.08852
11 H | 4 C | 2.06470 | 1.09259
12 H | 5 C | 2.05699 | 1.08851
13 H | 5 C | 2.06466 | 1.09257
14 H | 5 C | 2.05701 | 1.08852
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 H | 111.17
2 C | 1 C | 7 H | 109.25
2 C | 1 C | 8 H | 111.16
6 H | 1 C | 7 H | 108.32
6 H | 1 C | 8 H | 108.53
7 H | 1 C | 8 H | 108.32
1 C | 2 C | 3 Cl | 106.87
1 C | 2 C | 4 C | 111.95
1 C | 2 C | 5 C | 111.94
3 Cl | 2 C | 4 C | 106.87
3 Cl | 2 C | 5 C | 106.87
4 C | 2 C | 5 C | 111.95
2 C | 4 C | 9 H | 111.16
2 C | 4 C | 10 H | 111.16
2 C | 4 C | 11 H | 109.26
9 H | 4 C | 10 H | 108.53
9 H | 4 C | 11 H | 108.32
10 H | 4 C | 11 H | 108.33
2 C | 5 C | 12 H | 111.17
2 C | 5 C | 13 H | 109.25
2 C | 5 C | 14 H | 111.17
12 H | 5 C | 13 H | 108.32
12 H | 5 C | 14 H | 108.53
13 H | 5 C | 14 H | 108.32
------------------------------------------------------------------------------
number of included internuclear angles: 24
==============================================================================
Task times cpu: 13.7s wall: 13.7s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 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 : 14
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 243
number of shells: 113
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 15.0 434
Grid pruning is: on
Number of quadrature shells: 689
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=b3lyp formula=C4Cl1H9 charge=0 mult=1
Time after variat. SCF: 14.8
Time prior to 1st pass: 14.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.85 96846004
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475112991 -8.58D+02 3.43D-06 1.02D-10 15.3
d= 0,ls=0.0,diis 2 -618.1475113020 -2.88D-09 2.28D-06 2.20D-10 15.8
Total DFT energy = -618.147511301966
One electron energy = -1322.608574953185
Coulomb energy = 518.057927473332
Exchange-Corr. energy = -53.358205711151
Nuclear repulsion energy = 239.761341889039
Numeric. integr. density = 49.999997800122
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015265D+02
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653933 3 Cl s 59 0.411634 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.025213D+01
MO Center= -1.2D-01, -2.7D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565387 2 C s 31 0.453114 2 C s
39 0.109581 2 C s 43 -0.076957 2 C s
56 -0.027741 2 C dyy 58 -0.027365 2 C dzz
53 -0.026851 2 C dxx
Vector 3 Occ=2.000000D+00 E=-1.017637D+01
MO Center= -6.6D-01, -1.1D-01, 8.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.408595 1 C s 96 -0.390355 4 C s
2 0.327459 1 C s 97 -0.312841 4 C s
10 0.046928 1 C s 105 -0.044990 4 C s
Vector 4 Occ=2.000000D+00 E=-1.017637D+01
MO Center= -2.7D-02, -8.9D-01, 2.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.412372 5 C s 126 0.330485 5 C s
96 -0.284459 4 C s 1 -0.261648 1 C s
97 -0.227974 4 C s 2 -0.209693 1 C s
134 0.048747 5 C s 105 -0.031419 4 C s
10 -0.028793 1 C s
Vector 5 Occ=2.000000D+00 E=-1.017636D+01
MO Center= -1.3D-01, -7.9D-01, 3.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.386364 5 C s 126 0.309647 5 C s
96 0.293486 4 C s 1 0.289860 1 C s
97 0.235213 4 C s 2 0.232306 1 C s
134 0.034976 5 C s 39 0.034656 2 C s
Vector 6 Occ=2.000000D+00 E=-9.441104D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612212 3 Cl s 61 0.500736 3 Cl s
60 -0.327278 3 Cl s 59 -0.121773 3 Cl s
Vector 7 Occ=2.000000D+00 E=-7.204992D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.901220 3 Cl py 67 -0.735056 3 Cl pz
65 0.411148 3 Cl px 69 0.243705 3 Cl py
70 -0.198772 3 Cl pz 68 0.111182 3 Cl px
72 0.038649 3 Cl py 73 -0.031523 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.196011D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.987987 3 Cl pz 66 0.706380 3 Cl py
70 0.267075 3 Cl pz 65 0.217978 3 Cl px
69 0.190950 3 Cl py 68 0.058924 3 Cl px
73 0.041763 3 Cl pz 72 0.029859 3 Cl py
Vector 9 Occ=2.000000D+00 E=-7.196011D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.142773 3 Cl px 66 -0.459206 3 Cl py
68 0.308917 3 Cl px 69 -0.124133 3 Cl py
67 0.076189 3 Cl pz 71 0.048306 3 Cl px
Vector 10 Occ=2.000000D+00 E=-8.673699D-01
MO Center= 3.5D-02, 7.8D-02, -6.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.396482 3 Cl s 35 0.331347 2 C s
62 -0.224016 3 Cl s 43 -0.165740 2 C s
64 0.152352 3 Cl s 6 0.144653 1 C s
101 0.144651 4 C s 130 0.144644 5 C s
61 -0.124652 3 Cl s 80 0.124088 3 Cl s
Vector 11 Occ=2.000000D+00 E=-7.670408D-01
MO Center= 1.5D-01, 3.2D-01, -2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.562097 3 Cl s 62 -0.313979 3 Cl s
64 0.235494 3 Cl s 43 0.185825 2 C s
61 -0.174127 3 Cl s 6 -0.153870 1 C s
101 -0.153857 4 C s 130 -0.153906 5 C s
35 -0.126581 2 C s 39 -0.102956 2 C s
Vector 12 Occ=2.000000D+00 E=-7.079029D-01
MO Center= -7.5D-02, -2.3D-01, 1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.371205 4 C s 6 -0.220078 1 C s
130 -0.151101 5 C s 97 -0.133851 4 C s
105 0.124592 4 C s 96 -0.089406 4 C s
38 0.086211 2 C pz 195 0.084022 10 H s
185 0.081118 9 H s 2 0.079357 1 C s
Vector 13 Occ=2.000000D+00 E=-7.078966D-01
MO Center= -4.5D-01, -9.2D-01, -5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.341377 5 C s 6 -0.301549 1 C s
126 -0.123096 5 C s 134 0.114586 5 C s
2 0.108738 1 C s 10 -0.101237 1 C s
36 0.087520 2 C px 125 -0.082223 5 C s
235 0.081451 14 H s 155 -0.075101 6 H s
Vector 14 Occ=2.000000D+00 E=-5.579146D-01
MO Center= -1.6D-01, -3.6D-01, 2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.435025 2 C s 35 -0.371931 2 C s
63 0.168372 3 Cl s 6 0.131664 1 C s
101 0.131662 4 C s 130 0.131647 5 C s
7 -0.118449 1 C px 31 0.114648 2 C s
64 0.114162 3 Cl s 80 -0.112526 3 Cl s
Vector 15 Occ=2.000000D+00 E=-4.754287D-01
MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.167319 3 Cl s 75 0.132645 3 Cl py
63 0.129736 3 Cl s 103 -0.117217 4 C py
37 -0.115071 2 C py 133 0.113525 5 C pz
76 -0.108200 3 Cl pz 8 -0.104476 1 C py
38 0.093838 2 C pz 41 -0.091550 2 C py
Vector 16 Occ=2.000000D+00 E=-4.610017D-01
MO Center= -3.3D-01, -5.2D-01, 2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.137926 2 C pz 131 0.134722 5 C px
9 0.133123 1 C pz 104 -0.129118 4 C pz
155 0.125344 6 H s 235 0.119833 14 H s
105 -0.116758 4 C s 127 0.096033 5 C px
5 0.095252 1 C pz 42 0.095143 2 C pz
Vector 17 Occ=2.000000D+00 E=-4.609951D-01
MO Center= -9.7D-02, -4.2D-01, 5.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.150389 2 C px 102 0.139665 4 C px
7 -0.124511 1 C px 185 -0.122590 9 H s
132 0.115572 5 C py 195 0.112542 10 H s
10 0.108189 1 C s 215 -0.104579 12 H s
40 0.103719 2 C px 32 0.101385 2 C px
Vector 18 Occ=2.000000D+00 E=-4.106452D-01
MO Center= -2.6D-01, -3.4D-01, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -0.186466 11 H s 103 0.181076 4 C py
8 -0.149944 1 C py 204 -0.132980 11 H s
99 0.129824 4 C py 165 0.127194 7 H s
107 0.120351 4 C py 4 -0.108298 1 C py
12 -0.099782 1 C py 104 -0.096364 4 C pz
Vector 19 Occ=2.000000D+00 E=-4.106377D-01
MO Center= -3.8D-01, -1.1D+00, 9.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.181101 13 H s 133 0.158362 5 C pz
9 -0.143287 1 C pz 165 -0.141875 7 H s
224 0.129159 13 H s 132 -0.126211 5 C py
129 0.113621 5 C pz 137 0.106969 5 C pz
5 -0.103621 1 C pz 164 -0.101183 7 H s
Vector 20 Occ=2.000000D+00 E=-3.836293D-01
MO Center= -2.2D-01, -4.7D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.146151 4 C px 131 -0.146182 5 C px
9 0.138719 1 C pz 155 0.122084 6 H s
175 -0.122082 8 H s 185 -0.122066 9 H s
195 0.122060 10 H s 215 0.122081 12 H s
235 -0.122081 14 H s 8 0.113176 1 C py
Vector 21 Occ=2.000000D+00 E=-3.620252D-01
MO Center= -1.9D-01, -4.5D-01, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.149196 2 C pz 36 0.137679 2 C px
104 -0.134889 4 C pz 175 0.130101 8 H s
7 -0.129091 1 C px 102 -0.128464 4 C px
215 0.123584 12 H s 42 0.114851 2 C pz
9 -0.112464 1 C pz 133 -0.106881 5 C pz
Vector 22 Occ=2.000000D+00 E=-3.620226D-01
MO Center= -1.9D-01, -3.8D-01, 3.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.144075 2 C px 7 0.135098 1 C px
37 0.131737 2 C py 131 0.131696 5 C px
155 -0.129143 6 H s 185 -0.121476 9 H s
132 -0.112639 5 C py 40 -0.110904 2 C px
8 -0.108454 1 C py 133 -0.108020 5 C pz
Vector 23 Occ=2.000000D+00 E=-3.523536D-01
MO Center= 4.8D-02, 1.1D-01, -8.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.279339 3 Cl py 76 -0.227890 3 Cl pz
66 -0.181820 3 Cl py 67 0.148331 3 Cl pz
64 0.145616 3 Cl s 78 0.143887 3 Cl py
72 0.136928 3 Cl py 37 -0.132940 2 C py
80 -0.129145 3 Cl s 74 0.127452 3 Cl px
Vector 24 Occ=2.000000D+00 E=-2.928410D-01
MO Center= 4.2D-01, 9.1D-01, -6.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.401052 3 Cl pz 74 0.296441 3 Cl px
79 0.281482 3 Cl pz 67 -0.249751 3 Cl pz
77 0.208057 3 Cl px 75 0.191870 3 Cl py
73 0.189255 3 Cl pz 65 -0.184607 3 Cl px
71 0.139892 3 Cl px 78 0.134662 3 Cl py
Vector 25 Occ=2.000000D+00 E=-2.928394D-01
MO Center= 3.9D-01, 8.6D-01, -7.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.407349 3 Cl px 75 -0.310325 3 Cl py
77 0.285902 3 Cl px 65 -0.253673 3 Cl px
78 -0.217805 3 Cl py 66 0.193251 3 Cl py
71 0.192227 3 Cl px 76 -0.152625 3 Cl pz
72 -0.146441 3 Cl py 79 -0.107123 3 Cl pz
Vector 26 Occ=0.000000D+00 E=-1.404356D-02
MO Center= -5.7D-01, -1.3D+00, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.946490 2 C s 14 -3.533208 1 C s
109 -3.532993 4 C s 138 -3.533539 5 C s
80 -1.212844 3 Cl s 167 0.854892 7 H s
207 0.854870 11 H s 227 0.854910 13 H s
157 0.561135 6 H s 177 0.561114 8 H s
Vector 27 Occ=0.000000D+00 E=-1.886301D-03
MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.914437 3 Cl s 43 -1.365166 2 C s
45 -1.366631 2 C py 14 -1.163673 1 C s
109 -1.163190 4 C s 138 -1.163938 5 C s
46 1.114440 2 C pz 82 -0.805865 3 Cl py
83 0.657301 3 Cl pz 44 -0.623495 2 C px
Vector 28 Occ=0.000000D+00 E= 1.437398D-02
MO Center= -4.7D-02, -7.8D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.365758 4 C s 138 -2.943444 5 C s
207 -1.716946 11 H s 187 -1.491376 9 H s
14 -1.423545 1 C s 197 -1.347133 10 H s
217 1.231014 12 H s 227 1.157328 13 H s
177 0.808741 8 H s 237 0.682614 14 H s
Vector 29 Occ=0.000000D+00 E= 1.437492D-02
MO Center= -7.4D-01, -9.5D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.219608 1 C s 138 -3.342378 5 C s
167 -1.659478 7 H s 157 -1.488676 6 H s
237 1.328240 14 H s 227 1.314291 13 H s
177 -1.255008 8 H s 109 -0.877940 4 C s
217 0.844921 12 H s 197 0.643561 10 H s
Vector 30 Occ=0.000000D+00 E= 2.775572D-02
MO Center= -2.0D-01, -4.3D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.552920 2 C s 14 -1.754941 1 C s
109 -1.754368 4 C s 138 -1.753913 5 C s
167 -1.466420 7 H s 207 -1.466579 11 H s
227 -1.466345 13 H s 157 0.918489 6 H s
177 0.918406 8 H s 187 0.918529 9 H s
Vector 31 Occ=0.000000D+00 E= 3.731828D-02
MO Center= -3.9D-01, -7.2D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.794857 4 C s 14 -5.080907 1 C s
138 -3.713063 5 C s 237 2.670426 14 H s
217 -2.605632 12 H s 157 2.422130 6 H s
177 -2.333349 8 H s 46 -2.308936 2 C pz
207 -1.973618 11 H s 44 -1.658218 2 C px
Vector 32 Occ=0.000000D+00 E= 3.732039D-02
MO Center= 3.4D-02, -5.1D-02, 8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.012914 5 C s 14 -7.222250 1 C s
187 -2.888917 9 H s 197 2.902848 10 H s
44 -2.358045 2 C px 227 -1.797927 13 H s
45 1.758022 2 C py 177 1.736181 8 H s
15 -1.697319 1 C px 167 1.620841 7 H s
Vector 33 Occ=0.000000D+00 E= 5.043087D-02
MO Center= -3.1D-02, -6.7D-02, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.881738 2 C s 14 -7.317642 1 C s
109 -7.317618 4 C s 138 -7.318224 5 C s
140 -2.681604 5 C py 112 2.639115 4 C pz
15 -2.499438 1 C px 167 -0.873118 7 H s
207 -0.872270 11 H s 227 -0.874368 13 H s
Vector 34 Occ=0.000000D+00 E= 5.226743D-02
MO Center= -2.4D-01, -5.2D-01, 1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.918013 11 H s 167 -3.018755 7 H s
187 -2.749437 9 H s 197 -2.602969 10 H s
157 2.088094 6 H s 227 -1.898776 13 H s
237 1.551980 14 H s 111 1.533124 4 C py
177 1.197249 8 H s 17 1.020287 1 C pz
Vector 35 Occ=0.000000D+00 E= 5.226913D-02
MO Center= -6.4D-01, -1.4D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.582738 13 H s 167 -3.936062 7 H s
217 -2.708210 12 H s 177 2.483318 8 H s
237 -2.278682 14 H s 157 1.800326 6 H s
16 -1.359204 1 C py 141 -1.202714 5 C pz
139 0.948195 5 C px 140 0.926155 5 C py
Vector 36 Occ=0.000000D+00 E= 7.848161D-02
MO Center= -1.9D-01, -4.3D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.302358 2 C s 14 -8.028669 1 C s
109 -8.031570 4 C s 138 -8.030158 5 C s
45 -3.464567 2 C py 46 2.827204 2 C pz
141 -2.510666 5 C pz 111 2.338570 4 C py
167 2.319121 7 H s 207 2.319398 11 H s
Vector 37 Occ=0.000000D+00 E= 7.896014D-02
MO Center= -2.2D-02, -4.9D-02, 3.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.837174 6 H s 177 -4.837368 8 H s
187 -4.836903 9 H s 197 4.836836 10 H s
217 4.837777 12 H s 237 -4.836926 14 H s
110 -1.804840 4 C px 139 1.805098 5 C px
17 -1.712645 1 C pz 16 -1.397679 1 C py
Vector 38 Occ=0.000000D+00 E= 9.226621D-02
MO Center= -2.6D-01, -6.0D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.623241 5 C s 109 -13.232165 4 C s
45 9.619438 2 C py 46 9.416038 2 C pz
14 -6.388904 1 C s 140 5.387556 5 C py
44 -4.248022 2 C px 110 3.338689 4 C px
112 3.276416 4 C pz 177 -2.588791 8 H s
Vector 39 Occ=0.000000D+00 E= 9.226746D-02
MO Center= -2.8D-01, -5.9D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.970715 1 C s 109 -15.018677 4 C s
44 12.611790 2 C px 46 6.311789 2 C pz
15 5.728154 1 C px 112 4.814225 4 C pz
138 -3.946644 5 C s 217 -2.575938 12 H s
139 -2.477775 5 C px 141 -2.298085 5 C pz
Vector 40 Occ=0.000000D+00 E= 1.072608D-01
MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.431323 3 Cl s 43 -13.290783 2 C s
45 -8.950633 2 C py 46 7.299747 2 C pz
44 -4.084084 2 C px 82 -3.789796 3 Cl py
83 3.090760 3 Cl pz 81 -1.728833 3 Cl px
111 1.640086 4 C py 39 1.553766 2 C s
Vector 41 Occ=0.000000D+00 E= 1.108772D-01
MO Center= 2.9D-01, 1.2D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.171856 13 H s 207 -2.832335 11 H s
140 1.622293 5 C py 167 -1.338962 7 H s
82 -1.225515 3 Cl py 83 -1.206010 3 Cl pz
112 1.181818 4 C pz 138 -1.044115 5 C s
45 0.862724 2 C py 46 0.843157 2 C pz
Vector 42 Occ=0.000000D+00 E= 1.108786D-01
MO Center= -5.4D-02, 3.9D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.043461 7 H s 207 -3.180830 11 H s
81 -1.611412 3 Cl px 15 1.374950 1 C px
44 1.130185 2 C px 112 1.072988 4 C pz
14 -1.010263 1 C s 227 -0.862386 13 H s
83 -0.798738 3 Cl pz 109 0.793945 4 C s
Vector 43 Occ=0.000000D+00 E= 1.191363D-01
MO Center= -2.1D-01, -4.7D-01, 3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.168787 2 C s 14 12.300988 1 C s
109 12.302532 4 C s 138 12.303543 5 C s
157 -2.375064 6 H s 177 -2.374928 8 H s
187 -2.375357 9 H s 197 -2.375197 10 H s
217 -2.375033 12 H s 237 -2.375162 14 H s
Vector 44 Occ=0.000000D+00 E= 1.363386D-01
MO Center= 2.4D-01, -5.9D-01, 1.8D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.278858 4 C s 138 -10.145534 5 C s
14 -8.135271 1 C s 207 -5.131413 11 H s
237 2.952586 14 H s 227 2.848207 13 H s
157 2.832963 6 H s 197 -2.385014 10 H s
167 2.283475 7 H s 187 -2.127668 9 H s
Vector 45 Occ=0.000000D+00 E= 1.363416D-01
MO Center= -1.2D+00, -1.4D+00, -9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.408451 1 C s 138 -15.252684 5 C s
167 -4.607696 7 H s 227 4.281359 13 H s
217 3.012831 12 H s 177 -2.932441 8 H s
187 2.180899 9 H s 139 2.090778 5 C px
16 -1.977504 1 C py 197 -1.894400 10 H s
Vector 46 Occ=0.000000D+00 E= 1.468021D-01
MO Center= -7.1D-01, -6.3D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.733499 4 C s 138 -11.136490 5 C s
14 -10.607214 1 C s 46 -7.939564 2 C pz
112 -4.928484 4 C pz 177 -4.709033 8 H s
44 -4.683486 2 C px 217 -4.685711 12 H s
45 -4.336921 2 C py 141 -3.587357 5 C pz
Vector 47 Occ=0.000000D+00 E= 1.468053D-01
MO Center= 6.3D-01, 4.6D-01, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.984984 1 C s 138 -18.670905 5 C s
44 8.385355 2 C px 45 -5.435687 2 C py
15 5.343522 1 C px 197 -4.549337 10 H s
187 4.504563 9 H s 139 4.116940 5 C px
237 -3.655968 14 H s 157 3.566715 6 H s
Vector 48 Occ=0.000000D+00 E= 1.506345D-01
MO Center= -3.5D-01, -7.8D-01, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.184300 2 C s 14 -13.259245 1 C s
109 -13.278950 4 C s 138 -13.278793 5 C s
140 -3.829594 5 C py 112 3.741477 4 C pz
45 -3.505742 2 C py 15 -3.480667 1 C px
46 2.858111 2 C pz 167 -2.758114 7 H s
Vector 49 Occ=0.000000D+00 E= 1.517068D-01
MO Center= -6.3D-02, -3.9D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.898313 5 C s 14 -9.903213 1 C s
227 5.368432 13 H s 44 -5.244222 2 C px
167 -4.875687 7 H s 217 -4.452434 12 H s
177 4.408838 8 H s 140 4.260856 5 C py
16 -3.860781 1 C py 45 3.877772 2 C py
Vector 50 Occ=0.000000D+00 E= 1.517105D-01
MO Center= 2.3D-01, 4.1D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.004687 4 C s 14 -6.884176 1 C s
207 5.913579 11 H s 46 -5.126528 2 C pz
138 -5.136262 5 C s 111 4.739166 4 C py
187 -4.143761 9 H s 157 3.904060 6 H s
112 -3.821308 4 C pz 197 -3.815591 10 H s
Vector 51 Occ=0.000000D+00 E= 1.538256D-01
MO Center= -1.9D-02, 1.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.428731 2 C pz 112 -4.284638 4 C pz
44 4.203273 2 C px 15 -3.999805 1 C px
197 3.855399 10 H s 110 -3.675735 4 C px
177 -3.610151 8 H s 17 -3.311549 1 C pz
141 -3.298776 5 C pz 187 3.076920 9 H s
Vector 52 Occ=0.000000D+00 E= 1.538290D-01
MO Center= -2.5D-02, -2.3D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -4.250364 2 C px 15 4.036798 1 C px
45 3.987298 2 C py 237 -3.863281 14 H s
140 -3.799343 5 C py 139 3.703951 5 C px
157 3.623607 6 H s 16 -3.072199 1 C py
217 -3.057443 12 H s 111 -2.923993 4 C py
Vector 53 Occ=0.000000D+00 E= 1.687850D-01
MO Center= -1.3D-01, -2.9D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.780029 2 C s 45 6.441364 2 C py
46 -5.255918 2 C pz 44 2.939136 2 C px
140 -2.952096 5 C py 64 -2.864460 3 Cl s
112 2.542376 4 C pz 16 -2.394772 1 C py
111 -2.298128 4 C py 14 -2.099028 1 C s
Vector 54 Occ=0.000000D+00 E= 1.747213D-01
MO Center= -4.3D-01, -9.3D-01, 7.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 8.599656 6 H s 177 -8.599138 8 H s
187 -8.599781 9 H s 197 8.599332 10 H s
217 8.598788 12 H s 237 -8.600658 14 H s
110 -7.409703 4 C px 139 7.414413 5 C px
17 -7.033304 1 C pz 16 -5.738070 1 C py
Vector 55 Occ=0.000000D+00 E= 1.835691D-01
MO Center= -5.5D-01, -3.8D-01, 1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.341634 4 C s 14 -8.424738 1 C s
207 -5.981968 11 H s 167 4.892514 7 H s
44 -4.691403 2 C px 46 -4.264710 2 C pz
187 3.172735 9 H s 111 -2.922145 4 C py
157 -2.935926 6 H s 197 2.517356 10 H s
Vector 56 Occ=0.000000D+00 E= 1.835757D-01
MO Center= -2.8D-01, -1.5D+00, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.841197 5 C s 14 -7.044038 1 C s
227 -6.279826 13 H s 45 4.217402 2 C py
167 4.081693 7 H s 44 -3.913294 2 C px
109 -3.794917 4 C s 141 3.184204 5 C pz
217 3.151096 12 H s 46 2.983961 2 C pz
Vector 57 Occ=0.000000D+00 E= 1.872973D-01
MO Center= -2.6D-01, -5.8D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 89.028176 2 C s 14 -24.824420 1 C s
109 -24.824408 4 C s 138 -24.832577 5 C s
80 -16.103422 3 Cl s 15 -6.146410 1 C px
112 5.283929 4 C pz 140 -4.751563 5 C py
39 -4.325946 2 C s 82 3.354959 3 Cl py
Vector 58 Occ=0.000000D+00 E= 2.279031D-01
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.442424 4 C px 139 -2.439091 5 C px
17 2.316321 1 C pz 156 -2.213948 6 H s
176 2.214098 8 H s 186 2.214589 9 H s
196 -2.214515 10 H s 216 -2.213181 12 H s
236 2.213482 14 H s 16 1.889009 1 C py
Vector 59 Occ=0.000000D+00 E= 2.332331D-01
MO Center= -1.7D-01, -3.0D-01, 4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 32.205428 4 C s 14 -22.686502 1 C s
46 -9.927060 2 C pz 138 -9.518538 5 C s
44 -9.050010 2 C px 112 -5.883673 4 C pz
15 -5.539075 1 C px 110 -5.235510 4 C px
111 -4.254555 4 C py 45 -3.960464 2 C py
Vector 60 Occ=0.000000D+00 E= 2.332445D-01
MO Center= -1.9D-01, -4.8D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.692195 5 C s 14 -24.092423 1 C s
44 -9.613830 2 C px 45 8.698490 2 C py
109 -7.604084 4 C s 15 -5.882723 1 C px
139 -5.322865 5 C px 46 5.295274 2 C pz
141 5.145416 5 C pz 140 4.812346 5 C py
Vector 61 Occ=0.000000D+00 E= 2.519125D-01
MO Center= -1.3D-01, -6.2D-01, 1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.952461 5 C s 14 -18.617693 1 C s
45 10.881678 2 C py 109 -10.341050 4 C s
44 -9.983469 2 C px 46 7.771103 2 C pz
140 7.576624 5 C py 15 -6.184914 1 C px
141 4.688645 5 C pz 139 -4.111200 5 C px
Vector 62 Occ=0.000000D+00 E= 2.519259D-01
MO Center= -2.4D-01, -2.1D-01, 5.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.461944 4 C s 14 -22.679009 1 C s
44 -12.156714 2 C px 46 -10.923343 2 C pz
112 -7.937332 4 C pz 15 -7.534250 1 C px
138 -4.778015 5 C s 110 -3.884301 4 C px
45 -3.355585 2 C py 111 -2.922195 4 C py
Vector 63 Occ=0.000000D+00 E= 2.659062D-01
MO Center= -6.2D-02, -1.4D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -32.734881 3 Cl s 43 30.117877 2 C s
45 14.523417 2 C py 46 -11.834116 2 C pz
44 6.620052 2 C px 82 6.609890 3 Cl py
83 -5.392232 3 Cl pz 10 -4.016674 1 C s
105 -4.016058 4 C s 134 -4.014164 5 C s
Vector 64 Occ=0.000000D+00 E= 2.821188D-01
MO Center= 1.9D-02, 4.1D-02, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.237253 2 C s 14 -23.646436 1 C s
109 -23.624528 4 C s 138 -23.644116 5 C s
80 7.601286 3 Cl s 39 6.859314 2 C s
10 -5.165310 1 C s 105 -5.162692 4 C s
134 -5.166481 5 C s 140 -4.788522 5 C py
Vector 65 Occ=0.000000D+00 E= 3.146472D-01
MO Center= -5.1D-01, -7.9D-01, -3.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -21.204675 5 C s 14 20.875686 1 C s
134 -4.616746 5 C s 44 -4.586100 2 C px
10 4.546908 1 C s 226 4.396373 13 H s
166 -4.327328 7 H s 236 4.228695 14 H s
156 -4.165472 6 H s 216 4.167338 12 H s
Vector 66 Occ=0.000000D+00 E= 3.146512D-01
MO Center= 2.4D-02, -2.7D-01, 9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.302016 4 C s 14 -12.428605 1 C s
138 -11.849024 5 C s 105 5.290092 4 C s
206 -5.036572 11 H s 186 -4.810997 9 H s
196 -4.812065 10 H s 46 4.380038 2 C pz
141 -3.771525 5 C pz 17 -3.725360 1 C pz
Vector 67 Occ=0.000000D+00 E= 3.872309D-01
MO Center= -2.2D-01, -5.0D-01, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.725808 2 C s 80 -27.059595 3 Cl s
82 5.504125 3 Cl py 45 5.315221 2 C py
83 -4.501766 3 Cl pz 46 -4.333497 2 C pz
156 -3.576811 6 H s 176 -3.590803 8 H s
186 -3.578367 9 H s 196 -3.590353 10 H s
Vector 68 Occ=0.000000D+00 E= 3.890027D-01
MO Center= -1.5D-01, -2.4D-01, -1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.310677 5 C s 10 -3.876442 1 C s
227 -3.023313 13 H s 167 2.746930 7 H s
140 -2.572958 5 C py 226 -2.564791 13 H s
166 2.373896 7 H s 17 -2.198241 1 C pz
141 2.036089 5 C pz 16 1.692924 1 C py
Vector 69 Occ=0.000000D+00 E= 3.890064D-01
MO Center= 5.6D-02, 5.4D-02, 3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.716379 4 C s 207 -3.332380 11 H s
206 -2.864959 11 H s 10 -2.717433 1 C s
111 -2.528585 4 C py 112 2.437181 4 C pz
16 2.031719 1 C py 134 -2.034257 5 C s
167 1.906507 7 H s 101 -1.619110 4 C s
Vector 70 Occ=0.000000D+00 E= 4.078272D-01
MO Center= 2.0D-01, -2.7D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.807936 1 C s 10 9.796361 1 C s
138 -8.497680 5 C s 44 6.592495 2 C px
134 -6.501241 5 C s 109 -4.308435 4 C s
105 -3.297861 4 C s 6 -2.760848 1 C s
45 -2.642189 2 C py 186 2.559795 9 H s
Vector 71 Occ=0.000000D+00 E= 4.078321D-01
MO Center= -4.4D-01, -2.6D-01, 4.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.300768 4 C s 138 -9.883243 5 C s
105 9.409696 4 C s 134 -7.557908 5 C s
46 -5.696125 2 C pz 45 -4.080501 2 C py
101 -2.651761 4 C s 156 2.492654 6 H s
14 -2.420114 1 C s 236 2.347985 14 H s
Vector 72 Occ=0.000000D+00 E= 4.142001D-01
MO Center= 2.1D-01, 4.5D-01, -3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.508528 2 C s 14 -12.819107 1 C s
109 -12.819630 4 C s 138 -12.819385 5 C s
80 11.254234 3 Cl s 45 -9.258351 2 C py
46 7.552319 2 C pz 39 -6.404512 2 C s
44 -4.223187 2 C px 64 4.107176 3 Cl s
Vector 73 Occ=0.000000D+00 E= 4.375681D-01
MO Center= -1.9D-01, -4.1D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.988945 2 C s 80 -15.342292 3 Cl s
39 -11.661495 2 C s 14 -4.577795 1 C s
109 -4.576298 4 C s 138 -4.582212 5 C s
10 3.363369 1 C s 105 3.361539 4 C s
134 3.360816 5 C s 35 3.188120 2 C s
Vector 74 Occ=0.000000D+00 E= 4.621059D-01
MO Center= 3.0D-01, 7.0D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.852646 4 C s 14 -5.689683 1 C s
138 -3.175624 5 C s 46 -2.965410 2 C pz
105 -2.732276 4 C s 42 2.546762 2 C pz
44 -2.416951 2 C px 40 2.075550 2 C px
187 -1.756767 9 H s 10 1.743740 1 C s
Vector 75 Occ=0.000000D+00 E= 4.621091D-01
MO Center= 2.1D-01, 4.2D-01, -6.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.384645 5 C s 14 -6.951395 1 C s
44 -2.952001 2 C px 134 -2.591401 5 C s
40 2.535132 2 C px 45 2.425604 2 C py
10 2.132260 1 C s 41 -2.084839 2 C py
217 -1.710420 12 H s 237 -1.551937 14 H s
Vector 76 Occ=0.000000D+00 E= 4.681512D-01
MO Center= -5.3D-03, -1.2D-02, 9.4D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.328870 2 C s 39 11.505586 2 C s
14 -10.139201 1 C s 109 -10.164140 4 C s
138 -10.148055 5 C s 10 -9.234314 1 C s
105 -9.230919 4 C s 134 -9.227457 5 C s
80 -8.787829 3 Cl s 6 2.877437 1 C s
Vector 77 Occ=0.000000D+00 E= 4.774305D-01
MO Center= 7.1D-02, 1.2D-01, -2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.954660 4 C s 14 -17.252738 1 C s
46 -9.550958 2 C pz 138 -8.716532 5 C s
44 -8.112122 2 C px 112 -4.276768 4 C pz
45 -4.090089 2 C py 105 3.288808 4 C s
15 -2.997305 1 C px 10 -2.190948 1 C s
Vector 78 Occ=0.000000D+00 E= 4.774388D-01
MO Center= 1.1D-01, 2.9D-01, -4.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.944292 5 C s 14 -20.015819 1 C s
44 -9.415156 2 C px 45 8.017440 2 C py
109 -4.928039 4 C s 46 4.565013 2 C pz
140 3.935585 5 C py 15 -3.477194 1 C px
134 3.167298 5 C s 10 -2.537324 1 C s
Vector 79 Occ=0.000000D+00 E= 5.172557D-01
MO Center= -7.2D-02, 4.1D-03, -1.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -11.161040 5 C s 109 11.013856 4 C s
46 -5.431888 2 C pz 45 -4.463071 2 C py
141 -3.770508 5 C pz 112 -3.208774 4 C pz
111 -3.180049 4 C py 187 2.638000 9 H s
217 -2.611158 12 H s 140 -2.533217 5 C py
Vector 80 Occ=0.000000D+00 E= 5.172601D-01
MO Center= 5.9D-02, -3.3D-02, 2.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.801940 1 C s 44 6.626723 2 C px
109 -6.524025 4 C s 138 -6.275830 5 C s
15 4.531345 1 C px 110 3.219085 4 C px
139 3.183279 5 C px 197 -2.870570 10 H s
237 -2.859721 14 H s 16 -2.024563 1 C py
Vector 81 Occ=0.000000D+00 E= 5.217013D-01
MO Center= -3.5D-01, -7.8D-01, 6.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.472982 2 C s 10 7.973723 1 C s
105 7.971465 4 C s 134 7.970678 5 C s
64 4.925198 3 Cl s 80 -3.255602 3 Cl s
39 -2.869389 2 C s 14 2.850569 1 C s
109 2.852714 4 C s 138 2.853777 5 C s
Vector 82 Occ=0.000000D+00 E= 5.248735D-01
MO Center= -3.7D-01, -8.1D-01, 6.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.007479 4 C px 139 -4.012741 5 C px
17 3.804594 1 C pz 16 3.106061 1 C py
141 -2.797993 5 C pz 157 -2.785232 6 H s
177 2.781548 8 H s 187 2.780895 9 H s
197 -2.780412 10 H s 217 -2.782969 12 H s
Vector 83 Occ=0.000000D+00 E= 5.584191D-01
MO Center= -2.5D-02, -4.8D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.313062 5 C s 109 -10.649797 4 C s
14 -5.674593 1 C s 45 5.141791 2 C py
46 4.945850 2 C pz 134 -3.857269 5 C s
186 -2.609343 9 H s 105 2.513501 4 C s
156 -2.490750 6 H s 44 -2.433868 2 C px
Vector 84 Occ=0.000000D+00 E= 5.584248D-01
MO Center= -3.0D-01, -2.4D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.560081 1 C s 109 -12.686961 4 C s
44 6.674869 2 C px 10 -3.682083 1 C s
46 3.488712 2 C pz 105 2.994442 4 C s
138 -2.882179 5 C s 196 -2.552463 10 H s
236 -2.313534 14 H s 15 2.290707 1 C px
Vector 85 Occ=0.000000D+00 E= 5.611249D-01
MO Center= -1.4D-01, -6.8D-01, 1.3D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -4.837289 11 H s 109 4.591159 4 C s
167 2.458372 7 H s 107 2.433181 4 C py
227 2.380817 13 H s 14 -2.337593 1 C s
111 -2.301661 4 C py 138 -2.258972 5 C s
206 2.269904 11 H s 105 -2.074697 4 C s
Vector 86 Occ=0.000000D+00 E= 5.611276D-01
MO Center= -7.3D-01, -1.2D+00, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.211743 13 H s 167 -4.166833 7 H s
138 -3.984224 5 C s 14 3.944434 1 C s
137 2.030123 5 C pz 13 -2.001571 1 C pz
141 -1.986295 5 C pz 226 -1.978354 13 H s
166 1.957413 7 H s 177 1.943970 8 H s
Vector 87 Occ=0.000000D+00 E= 5.621801D-01
MO Center= -2.4D-01, -5.4D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.128918 6 H s 177 -3.139417 8 H s
187 -3.130282 9 H s 197 3.132414 10 H s
217 3.138719 12 H s 237 -3.130684 14 H s
106 2.301397 4 C px 135 -2.301096 5 C px
13 2.189496 1 C pz 110 -1.845513 4 C px
Vector 88 Occ=0.000000D+00 E= 5.755580D-01
MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.158847 2 C s 39 15.882572 2 C s
14 -9.973578 1 C s 109 -9.950051 4 C s
138 -9.960884 5 C s 10 -7.906597 1 C s
105 -7.908141 4 C s 134 -7.909382 5 C s
136 -3.328118 5 C py 108 3.225104 4 C pz
Vector 89 Occ=0.000000D+00 E= 5.871122D-01
MO Center= -4.2D-01, -6.1D-01, -1.8D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.980790 1 C s 138 -9.807547 5 C s
10 5.376874 1 C s 134 -5.285439 5 C s
44 4.193122 2 C px 15 3.963784 1 C px
45 -2.716197 2 C py 140 -2.614966 5 C py
166 -2.621276 7 H s 226 2.577067 13 H s
Vector 90 Occ=0.000000D+00 E= 5.871170D-01
MO Center= 3.0D-02, -2.5D-01, 7.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.425877 4 C s 105 6.153331 4 C s
138 -5.859495 5 C s 14 -5.569198 1 C s
46 -3.971010 2 C pz 112 -3.613633 4 C pz
134 -3.155648 5 C s 10 -2.999347 1 C s
206 -3.001550 11 H s 110 -2.459179 4 C px
Vector 91 Occ=0.000000D+00 E= 5.973540D-01
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.385563 2 C s 80 -19.339745 3 Cl s
39 7.360616 2 C s 45 6.380839 2 C py
46 -5.198914 2 C pz 82 3.550410 3 Cl py
44 2.909970 2 C px 83 -2.895507 3 Cl pz
137 -2.235044 5 C pz 107 2.087983 4 C py
Vector 92 Occ=0.000000D+00 E= 6.030692D-01
MO Center= -9.2D-02, -1.3D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.243927 5 C s 10 -2.522484 1 C s
44 2.333387 2 C px 138 2.315498 5 C s
156 2.235248 6 H s 45 -2.055943 2 C py
186 1.982267 9 H s 236 -1.920174 14 H s
14 -1.793982 1 C s 226 -1.670036 13 H s
Vector 93 Occ=0.000000D+00 E= 6.030785D-01
MO Center= -1.3D-01, -3.5D-01, 4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.330993 4 C s 46 2.396383 2 C pz
109 2.373268 4 C s 10 -2.286361 1 C s
176 2.254666 8 H s 44 2.111481 2 C px
216 2.080310 12 H s 196 -1.792548 10 H s
206 -1.716317 11 H s 112 1.637479 4 C pz
Vector 94 Occ=0.000000D+00 E= 6.465655D-01
MO Center= -6.3D-01, -2.1D-01, 3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.588496 1 C s 10 13.700656 1 C s
109 -13.338985 4 C s 105 -8.456538 4 C s
138 -8.271062 5 C s 166 -5.501693 7 H s
134 -5.239874 5 C s 156 -4.881887 6 H s
176 -4.621899 8 H s 15 3.879982 1 C px
Vector 95 Occ=0.000000D+00 E= 6.465695D-01
MO Center= 2.6D-01, -6.2D-01, 3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.166710 5 C s 109 -17.241685 4 C s
134 12.791116 5 C s 105 -10.938123 4 C s
226 -5.138924 13 H s 236 -4.805042 14 H s
196 4.388022 10 H s 206 4.391640 11 H s
216 -4.068280 12 H s 130 -3.203500 5 C s
Vector 96 Occ=0.000000D+00 E= 6.594349D-01
MO Center= 3.2D-02, 7.1D-02, -5.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.823231 2 C s 64 -11.129434 3 Cl s
14 -10.246996 1 C s 109 -10.246519 4 C s
138 -10.250603 5 C s 39 5.155870 2 C s
45 -4.194326 2 C py 63 3.963244 3 Cl s
166 -3.555535 7 H s 206 -3.553923 11 H s
Vector 97 Occ=0.000000D+00 E= 6.814828D-01
MO Center= -1.1D-01, -2.4D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 62.465529 2 C s 39 -34.183124 2 C s
14 -17.257210 1 C s 109 -17.251043 4 C s
138 -17.246487 5 C s 80 -13.806426 3 Cl s
35 9.449535 2 C s 10 6.368485 1 C s
105 6.376716 4 C s 134 6.377970 5 C s
Vector 98 Occ=0.000000D+00 E= 7.169857D-01
MO Center= -2.8D-01, -5.3D-01, 5.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.599427 4 C s 10 -1.942172 1 C s
107 -1.841824 4 C py 13 -1.558344 1 C pz
106 -1.543872 4 C px 207 1.334082 11 H s
44 -1.221123 2 C px 46 -1.225493 2 C pz
205 -1.147735 11 H s 137 -1.005997 5 C pz
Vector 99 Occ=0.000000D+00 E= 7.169951D-01
MO Center= -2.7D-01, -6.8D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.622679 5 C s 10 -1.881078 1 C s
137 1.841862 5 C pz 12 1.678960 1 C py
135 -1.526072 5 C px 227 1.347622 13 H s
44 -1.170963 2 C px 225 -1.156452 13 H s
45 1.143711 2 C py 107 1.052115 4 C py
Vector 100 Occ=0.000000D+00 E= 7.200206D-01
MO Center= -7.5D-02, -1.6D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.345093 2 C s 80 -23.133481 3 Cl s
39 6.541875 2 C s 45 5.685912 2 C py
14 5.193107 1 C s 109 5.196533 4 C s
138 5.194921 5 C s 46 -4.643676 2 C pz
156 -4.467678 6 H s 176 -4.469174 8 H s
Vector 101 Occ=0.000000D+00 E= 7.916683D-01
MO Center= -3.8D-02, -5.8D-01, 9.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -14.879948 5 C s 134 13.770858 5 C s
14 8.088310 1 C s 10 -7.485565 1 C s
109 6.791389 4 C s 105 -6.285591 4 C s
41 3.865575 2 C py 130 -3.785832 5 C s
136 3.728057 5 C py 42 3.090277 2 C pz
Vector 102 Occ=0.000000D+00 E= 7.916823D-01
MO Center= -2.9D-01, -1.4D-01, 4.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.256757 4 C s 14 -12.511151 1 C s
105 -12.272337 4 C s 10 11.578877 1 C s
40 4.561514 2 C px 11 3.501627 1 C px
42 3.443573 2 C pz 108 3.457504 4 C pz
101 3.373487 4 C s 15 -3.298734 1 C px
Vector 103 Occ=0.000000D+00 E= 7.977109D-01
MO Center= -1.8D-01, -3.8D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.611255 4 C px 135 -1.613620 5 C px
13 1.529161 1 C pz 12 1.247330 1 C py
137 -1.122304 5 C pz 107 -1.064296 4 C py
155 -0.851511 6 H s 175 0.852449 8 H s
185 0.849966 9 H s 195 -0.849356 10 H s
Vector 104 Occ=0.000000D+00 E= 8.480242D-01
MO Center= 2.6D-01, 5.6D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 9.502068 3 Cl s 39 -5.791168 2 C s
43 3.747046 2 C s 63 -3.736081 3 Cl s
90 -2.156921 3 Cl dxx 78 -1.967948 3 Cl py
45 -1.906891 2 C py 95 -1.891888 3 Cl dzz
93 -1.697433 3 Cl dyy 35 1.677046 2 C s
Vector 105 Occ=0.000000D+00 E= 8.660940D-01
MO Center= -3.5D-01, -5.5D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.180101 4 C s 101 -1.675964 4 C s
134 -1.642112 5 C s 10 -1.539068 1 C s
46 -1.289392 2 C pz 119 -1.027621 4 C dxx
122 -0.971324 4 C dyy 130 0.865333 5 C s
124 -0.828789 4 C dzz 6 0.810598 1 C s
Vector 106 Occ=0.000000D+00 E= 8.661115D-01
MO Center= -3.9D-02, -3.0D-01, 5.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.785314 1 C s 134 -2.723425 5 C s
6 -1.467529 1 C s 130 1.435124 5 C s
44 1.362480 2 C px 153 0.895972 5 C dzz
45 -0.876566 2 C py 29 -0.870162 1 C dzz
148 0.843283 5 C dxx 27 -0.817074 1 C dyy
Vector 107 Occ=0.000000D+00 E= 9.394819D-01
MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.497981 9 H px 221 -0.498107 12 H px
163 0.489611 6 H pz 243 -0.485708 14 H pz
182 0.476562 8 H py 202 -0.474665 10 H py
211 -0.229935 11 H px 231 0.230127 13 H px
173 -0.218172 7 H pz 172 -0.178177 7 H py
Vector 108 Occ=0.000000D+00 E= 9.976599D-01
MO Center= -3.1D-01, -6.2D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.582716 4 C s 10 -5.017386 1 C s
101 -1.734570 4 C s 6 1.558253 1 C s
122 -1.275740 4 C dyy 40 -1.244154 2 C px
27 1.213465 1 C dyy 108 -1.066719 4 C pz
42 -0.999738 2 C pz 236 0.944426 14 H s
Vector 109 Occ=0.000000D+00 E= 9.977023D-01
MO Center= -2.8D-01, -6.7D-01, 5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.120306 5 C s 10 -3.549272 1 C s
105 -2.569964 4 C s 130 -1.900787 5 C s
153 -1.259410 5 C dzz 148 -1.162925 5 C dxx
136 1.146477 5 C py 6 1.102416 1 C s
119 1.102085 4 C dxx 29 1.093232 1 C dzz
Vector 110 Occ=0.000000D+00 E= 1.020023D+00
MO Center= -3.5D-02, -7.6D-02, 6.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.290652 3 Cl s 41 -4.313523 2 C py
42 3.522343 2 C pz 63 -2.571232 3 Cl s
40 -1.960293 2 C px 43 -1.961628 2 C s
78 -1.809396 3 Cl py 39 -1.653623 2 C s
105 -1.653183 4 C s 10 -1.641179 1 C s
Vector 111 Occ=0.000000D+00 E= 1.023532D+00
MO Center= -2.2D-01, -4.0D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.006496 4 C s 40 -5.317067 2 C px
42 -5.032403 2 C pz 10 -4.757943 1 C s
109 4.045102 4 C s 108 -3.508885 4 C pz
14 -3.200901 1 C s 11 -2.711102 1 C px
135 1.705557 5 C px 41 -1.688583 2 C py
Vector 112 Occ=0.000000D+00 E= 1.023561D+00
MO Center= -2.0D-01, -5.2D-01, 3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.212557 5 C s 41 4.845158 2 C py
40 -4.683493 2 C px 10 -4.189078 1 C s
138 4.182105 5 C s 136 3.468501 5 C py
42 3.323844 2 C pz 14 -2.819404 1 C s
11 -2.387530 1 C px 105 -2.025120 4 C s
Vector 113 Occ=0.000000D+00 E= 1.061723D+00
MO Center= -2.9D-01, -6.4D-01, 4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.963833 4 C s 14 -4.835796 1 C s
46 -4.578850 2 C pz 105 3.622976 4 C s
44 -3.490890 2 C px 138 -3.126478 5 C s
10 -2.200213 1 C s 45 -2.140565 2 C py
13 -2.107146 1 C pz 101 -2.079547 4 C s
Vector 114 Occ=0.000000D+00 E= 1.061745D+00
MO Center= -1.0D-01, -2.3D-01, 6.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.391760 5 C s 14 -6.403025 1 C s
44 -4.620872 2 C px 45 3.607251 2 C py
134 3.365750 5 C s 10 -2.915866 1 C s
12 1.924052 1 C py 130 -1.929996 5 C s
46 1.837930 2 C pz 106 -1.814697 4 C px
Vector 115 Occ=0.000000D+00 E= 1.106840D+00
MO Center= -3.6D-01, -7.9D-01, 6.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.826115 4 C px 135 -2.828741 5 C px
13 2.684671 1 C pz 12 2.186629 1 C py
157 2.127790 6 H s 177 -2.128531 8 H s
187 -2.128345 9 H s 197 2.127592 10 H s
217 2.128013 12 H s 237 -2.128389 14 H s
Vector 116 Occ=0.000000D+00 E= 1.110233D+00
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.982246 2 C s 10 -3.793746 1 C s
105 -3.793993 4 C s 134 -3.796328 5 C s
43 -3.082122 2 C s 41 2.989699 2 C py
35 -2.625639 2 C s 42 -2.439665 2 C pz
80 2.150468 3 Cl s 64 -1.904214 3 Cl s
Vector 117 Occ=0.000000D+00 E= 1.130670D+00
MO Center= -3.3D-01, -7.2D-01, 5.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.074687 2 C s 39 6.544216 2 C s
10 -6.375706 1 C s 105 -6.377873 4 C s
134 -6.377131 5 C s 45 -6.149385 2 C py
14 -5.864716 1 C s 109 -5.862913 4 C s
138 -5.865235 5 C s 80 5.404655 3 Cl s
Vector 118 Occ=0.000000D+00 E= 1.188035D+00
MO Center= -6.1D-02, -4.8D-01, 4.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.513405 4 C s 134 -8.674858 5 C s
109 5.811205 4 C s 138 -4.795157 5 C s
46 -3.974197 2 C pz 101 -3.892409 4 C s
130 3.211739 5 C s 119 -2.955562 4 C dxx
45 -2.890425 2 C py 148 2.748249 5 C dxx
Vector 119 Occ=0.000000D+00 E= 1.188039D+00
MO Center= -3.7D-01, -4.7D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.080453 1 C s 134 -7.128445 5 C s
14 6.124636 1 C s 44 4.625950 2 C px
6 -4.102186 1 C s 105 -3.944738 4 C s
138 -3.940878 5 C s 29 -3.057919 1 C dzz
27 -2.749516 1 C dyy 130 2.639793 5 C s
Vector 120 Occ=0.000000D+00 E= 1.197817D+00
MO Center= 3.0D-01, -7.2D-01, 4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.687055 5 C s 134 2.624234 5 C s
109 -2.319160 4 C s 105 -2.267341 4 C s
225 2.130834 13 H s 137 -2.020272 5 C pz
227 -2.025154 13 H s 107 -1.926338 4 C py
205 -1.837961 11 H s 207 1.746848 11 H s
Vector 121 Occ=0.000000D+00 E= 1.197826D+00
MO Center= -7.5D-01, -2.5D-01, 3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.891039 1 C s 10 2.826126 1 C s
12 2.481644 1 C py 165 2.291390 7 H s
167 -2.177670 7 H s 13 -1.957276 1 C pz
109 -1.764043 4 C s 107 -1.752305 4 C py
44 1.720922 2 C px 105 -1.722074 4 C s
Vector 122 Occ=0.000000D+00 E= 1.239863D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -2.165332 5 C s 106 2.076813 4 C px
138 2.003663 5 C s 10 1.800150 1 C s
130 1.715361 5 C s 14 -1.671482 1 C s
40 -1.616388 2 C px 107 -1.534389 4 C py
12 -1.514729 1 C py 151 1.510257 5 C dyy
Vector 123 Occ=0.000000D+00 E= 1.239876D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.293827 4 C s 109 -2.119083 4 C s
13 -1.908359 1 C pz 135 -1.854379 5 C px
101 -1.816018 4 C s 124 -1.675079 4 C dzz
137 -1.683448 5 C pz 42 1.621390 2 C pz
10 -1.463590 1 C s 14 1.346239 1 C s
Vector 124 Occ=0.000000D+00 E= 1.252694D+00
MO Center= -1.6D-01, -3.4D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.754224 2 C s 64 -8.279305 3 Cl s
39 8.227074 2 C s 80 -6.515080 3 Cl s
10 -5.620146 1 C s 105 -5.615997 4 C s
134 -5.615912 5 C s 14 -5.250476 1 C s
109 -5.247590 4 C s 138 -5.252823 5 C s
Vector 125 Occ=0.000000D+00 E= 1.277101D+00
MO Center= -2.6D-01, -5.0D-01, 5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.731541 4 C s 10 -5.912780 1 C s
40 -3.460527 2 C px 42 -3.424490 2 C pz
108 -3.062698 4 C pz 11 -2.613588 1 C px
44 1.948523 2 C px 46 1.927670 2 C pz
134 -1.818906 5 C s 149 1.626984 5 C dxy
Vector 126 Occ=0.000000D+00 E= 1.277107D+00
MO Center= -2.5D-01, -6.3D-01, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.882524 5 C s 10 -5.514731 1 C s
40 -3.226444 2 C px 41 3.203030 2 C py
136 2.906153 5 C py 11 -2.436948 1 C px
105 -2.362330 4 C s 42 2.122425 2 C pz
44 1.814142 2 C px 45 -1.802741 2 C py
Vector 127 Occ=0.000000D+00 E= 1.283338D+00
MO Center= -3.0D-01, -6.5D-01, 5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.251566 2 C s 80 -12.384447 3 Cl s
14 -8.754053 1 C s 109 -8.757359 4 C s
138 -8.754521 5 C s 10 -8.597254 1 C s
105 -8.602629 4 C s 134 -8.597191 5 C s
39 8.480976 2 C s 41 -2.906571 2 C py
Vector 128 Occ=0.000000D+00 E= 1.313508D+00
MO Center= -3.4D-01, -7.5D-01, 6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.642324 2 C s 14 -9.184587 1 C s
109 -9.189695 4 C s 138 -9.184599 5 C s
35 3.486966 2 C s 108 2.812327 4 C pz
136 -2.817741 5 C py 11 -2.730782 1 C px
53 2.234184 2 C dxx 80 -2.137117 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.326582D+00
MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.985914 6 H s 176 1.987494 8 H s
186 1.987528 9 H s 196 -1.987349 10 H s
216 -1.987363 12 H s 236 1.986128 14 H s
106 1.927636 4 C px 135 -1.923588 5 C px
13 1.829828 1 C pz 12 1.488367 1 C py
Vector 130 Occ=0.000000D+00 E= 1.332063D+00
MO Center= -2.3D-01, -8.7D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.333132 5 C s 134 2.979186 5 C s
14 -2.448538 1 C s 10 -2.185318 1 C s
226 -2.079259 13 H s 137 1.747236 5 C pz
166 1.523994 7 H s 12 1.429262 1 C py
150 1.400335 5 C dxz 135 -1.334714 5 C px
Vector 131 Occ=0.000000D+00 E= 1.332088D+00
MO Center= -2.3D-01, -1.4D-01, 8.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.339484 4 C s 105 2.977861 4 C s
14 -2.434284 1 C s 10 -2.175745 1 C s
206 -2.079898 11 H s 107 -1.796621 4 C py
166 1.520202 7 H s 120 -1.466775 4 C dxy
28 -1.333127 1 C dyz 54 1.329298 2 C dxy
Vector 132 Occ=0.000000D+00 E= 1.348193D+00
MO Center= -2.7D-01, -5.9D-01, 4.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.170079 5 C s 14 -9.758960 1 C s
134 6.952404 5 C s 10 -5.574417 1 C s
44 -3.165339 2 C px 45 2.695170 2 C py
130 -2.690582 5 C s 226 -2.559182 13 H s
11 -2.508637 1 C px 109 -2.406011 4 C s
Vector 133 Occ=0.000000D+00 E= 1.348213D+00
MO Center= -2.6D-01, -5.6D-01, 4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.656563 4 C s 14 -8.419122 1 C s
105 7.232089 4 C s 10 -4.810050 1 C s
138 -4.249020 5 C s 46 -3.211045 2 C pz
101 -2.799246 4 C s 44 -2.727193 2 C px
206 -2.662995 11 H s 108 -2.552829 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.437608D+00
MO Center= -3.4D-01, -7.4D-01, 6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.769268 5 C dxy 121 1.642380 4 C dxz
106 1.282330 4 C px 135 -1.280450 5 C px
13 1.217806 1 C pz 26 -1.185066 1 C dxz
152 1.145733 5 C dyz 12 0.992484 1 C py
25 -0.967259 1 C dxy 137 -0.894728 5 C pz
Vector 135 Occ=0.000000D+00 E= 1.443666D+00
MO Center= -2.1D-01, -4.9D-01, 7.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.698190 4 C s 14 -2.821590 1 C s
205 2.531655 11 H s 120 -2.426582 4 C dxy
135 -2.241866 5 C px 12 -2.188436 1 C py
46 -2.136786 2 C pz 155 2.121815 6 H s
235 2.104583 14 H s 28 -1.999025 1 C dyz
Vector 136 Occ=0.000000D+00 E= 1.443685D+00
MO Center= -3.7D-01, -7.9D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.338441 5 C s 14 -3.794945 1 C s
150 2.357977 5 C dxz 225 2.339580 13 H s
28 -2.196557 1 C dyz 13 2.160500 1 C pz
44 -2.160953 2 C px 106 -2.168862 4 C px
165 -2.045313 7 H s 175 1.983147 8 H s
Vector 137 Occ=0.000000D+00 E= 1.461876D+00
MO Center= -1.3D-01, -2.9D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.892556 4 C s 10 -5.398460 1 C s
101 -5.422692 4 C s 122 -4.266447 4 C dyy
124 -3.792138 4 C dzz 119 -3.578249 4 C dxx
134 -3.499934 5 C s 6 3.291555 1 C s
42 3.293316 2 C pz 27 2.904016 1 C dyy
Vector 138 Occ=0.000000D+00 E= 1.461899D+00
MO Center= -1.4D-01, -3.1D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.254037 5 C s 10 -7.152705 1 C s
130 -5.032650 5 C s 6 4.362170 1 C s
153 -4.205433 5 C dzz 151 -3.541247 5 C dyy
29 3.376550 1 C dzz 40 3.324723 2 C px
24 3.139274 1 C dxx 148 -3.052997 5 C dxx
Vector 139 Occ=0.000000D+00 E= 1.519390D+00
MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.019492 3 Cl s 165 -2.729811 7 H s
205 -2.728783 11 H s 225 -2.729690 13 H s
39 -2.697886 2 C s 43 2.249288 2 C s
151 1.977209 5 C dyy 41 -1.905175 2 C py
166 -1.892636 7 H s 206 -1.892200 11 H s
Vector 140 Occ=0.000000D+00 E= 1.537118D+00
MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.047861 2 C s 10 5.018485 1 C s
105 5.021463 4 C s 134 5.017547 5 C s
6 -4.192388 1 C s 101 -4.194259 4 C s
130 -4.192797 5 C s 153 -3.160848 5 C dzz
122 -3.085685 4 C dyy 24 -2.971761 1 C dxx
Vector 141 Occ=0.000000D+00 E= 1.567044D+00
MO Center= -2.7D-01, -3.7D-01, 7.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.173124 4 C s 14 -5.244354 1 C s
108 3.074944 4 C pz 123 -2.892144 4 C dyz
205 -2.766753 11 H s 206 -2.428950 11 H s
112 -2.288693 4 C pz 26 2.074585 1 C dxz
121 -2.054825 4 C dxz 165 2.022628 7 H s
Vector 142 Occ=0.000000D+00 E= 1.567061D+00
MO Center= -2.7D-01, -8.1D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.173305 5 C s 14 -5.260853 1 C s
136 -3.215730 5 C py 225 -2.764727 13 H s
152 -2.494474 5 C dyz 226 -2.427470 13 H s
25 -2.325718 1 C dxy 140 2.118168 5 C py
165 2.026862 7 H s 11 1.981650 1 C px
Vector 143 Occ=0.000000D+00 E= 1.574917D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.082926 6 H s 175 -2.082262 8 H s
185 -2.083658 9 H s 195 2.082528 10 H s
215 2.082384 12 H s 235 -2.082451 14 H s
26 1.466095 1 C dxz 119 -1.327709 4 C dxx
148 1.326625 5 C dxx 153 -1.263113 5 C dzz
Vector 144 Occ=0.000000D+00 E= 1.596010D+00
MO Center= -6.1D-01, -7.7D-01, 2.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.841801 1 C s 138 -5.464493 5 C s
10 4.809021 1 C s 134 -4.413516 5 C s
55 2.466987 2 C dxz 176 -2.426933 8 H s
26 2.399657 1 C dxz 216 2.289524 12 H s
11 -2.169522 1 C px 215 2.094231 12 H s
Vector 145 Occ=0.000000D+00 E= 1.596026D+00
MO Center= 7.9D-02, -3.6D-01, 9.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.529927 4 C s 105 5.325575 4 C s
138 -3.629352 5 C s 134 -2.961212 5 C s
14 -2.899595 1 C s 54 2.612146 2 C dxy
196 -2.485754 10 H s 186 -2.425639 9 H s
25 2.380787 1 C dxy 10 -2.364382 1 C s
Vector 146 Occ=0.000000D+00 E= 1.598812D+00
MO Center= -1.6D-01, -3.7D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.931477 2 C s 39 -11.422144 2 C s
80 -10.868563 3 Cl s 105 4.884227 4 C s
134 4.905834 5 C s 10 4.857369 1 C s
35 4.825769 2 C s 14 -4.367563 1 C s
53 4.343122 2 C dxx 109 -4.338696 4 C s
Vector 147 Occ=0.000000D+00 E= 1.668538D+00
MO Center= -2.3D-01, -4.9D-01, 4.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.300654 5 C s 14 -5.481248 1 C s
134 4.695492 5 C s 10 -3.523180 1 C s
130 3.276170 5 C s 55 2.996157 2 C dxz
40 -2.634013 2 C px 6 -2.458549 1 C s
225 -2.451046 13 H s 121 2.436875 4 C dxz
Vector 148 Occ=0.000000D+00 E= 1.668567D+00
MO Center= -2.3D-01, -5.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.413611 4 C s 14 -5.246069 1 C s
105 4.748353 4 C s 10 -3.387811 1 C s
101 3.325978 4 C s 42 -2.737930 2 C pz
54 -2.720235 2 C dxy 40 -2.532375 2 C px
149 -2.507406 5 C dxy 205 -2.475657 11 H s
Vector 149 Occ=0.000000D+00 E= 1.672813D+00
MO Center= -1.6D-01, -3.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.813303 2 C s 43 -5.338303 2 C s
14 5.192289 1 C s 138 5.180495 5 C s
109 5.120692 4 C s 80 -3.817898 3 Cl s
53 -3.578580 2 C dxx 35 -3.396034 2 C s
64 -3.287198 3 Cl s 58 -2.799708 2 C dzz
Vector 150 Occ=0.000000D+00 E= 1.713700D+00
MO Center= -1.8D-01, -4.0D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 31.249798 2 C s 35 -7.623868 2 C s
56 -6.038641 2 C dyy 58 -5.531643 2 C dzz
105 -5.175605 4 C s 134 -5.052253 5 C s
10 -5.023218 1 C s 53 -4.878666 2 C dxx
109 3.382589 4 C s 138 3.243868 5 C s
Vector 151 Occ=0.000000D+00 E= 1.715068D+00
MO Center= -1.7D-01, -4.3D-01, 9.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.632260 4 C s 105 8.098921 4 C s
14 5.111374 1 C s 10 -4.830990 1 C s
101 -4.602165 4 C s 119 -4.056363 4 C dxx
138 3.634073 5 C s 122 -3.510987 4 C dyy
134 -3.442510 5 C s 29 3.187650 1 C dzz
Vector 152 Occ=0.000000D+00 E= 1.715113D+00
MO Center= -4.5D-01, -9.1D-01, 1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -7.931727 5 C s 134 7.460150 5 C s
14 7.086831 1 C s 10 -6.666026 1 C s
130 -4.225858 5 C s 148 -4.051465 5 C dxx
6 3.772639 1 C s 27 3.675416 1 C dyy
155 -2.887165 6 H s 153 -2.854596 5 C dzz
Vector 153 Occ=0.000000D+00 E= 1.832901D+00
MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 17.304331 3 Cl s 39 -10.722854 2 C s
80 -8.136826 3 Cl s 93 -5.476844 3 Cl dyy
95 -5.404724 3 Cl dzz 90 -5.306104 3 Cl dxx
43 -4.565040 2 C s 14 3.567572 1 C s
109 3.563397 4 C s 138 3.566443 5 C s
Vector 154 Occ=0.000000D+00 E= 2.349524D+00
MO Center= 3.7D-01, 9.7D-01, -8.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.728052 1 C s 74 2.018223 3 Cl px
138 -2.026109 5 C s 71 -1.761286 3 Cl px
109 -1.702089 4 C s 44 1.659078 2 C px
77 -1.203504 3 Cl px 40 -0.971060 2 C px
15 0.851821 1 C px 6 -0.728567 1 C s
Vector 155 Occ=0.000000D+00 E= 2.349532D+00
MO Center= 5.0D-01, 9.4D-01, -7.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.322099 4 C s 138 -3.135097 5 C s
76 -1.681536 3 Cl pz 73 1.467450 3 Cl pz
46 -1.382670 2 C pz 75 -1.325164 3 Cl py
72 1.156461 3 Cl py 45 -1.089058 2 C py
79 1.002700 3 Cl pz 42 0.809138 2 C pz
Vector 156 Occ=0.000000D+00 E= 2.440386D+00
MO Center= 4.0D-01, 8.7D-01, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.276089 4 C s 138 -3.703310 5 C s
105 3.220081 4 C s 14 -2.571754 1 C s
46 -1.895510 2 C pz 134 -1.900576 5 C s
10 -1.319856 1 C s 45 -1.126748 2 C py
101 -1.126891 4 C s 86 0.992774 3 Cl dxz
Vector 157 Occ=0.000000D+00 E= 2.440393D+00
MO Center= 3.9D-01, 8.7D-01, -7.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.761583 1 C s 138 -5.109419 5 C s
10 2.956442 1 C s 134 -2.621786 5 C s
44 2.056250 2 C px 45 -1.179012 2 C py
6 -1.034621 1 C s 40 1.025443 2 C px
11 0.989933 1 C px 130 0.917705 5 C s
Vector 158 Occ=0.000000D+00 E= 2.531083D+00
MO Center= 4.2D-01, 9.3D-01, -7.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.639086 2 C s 80 -4.502980 3 Cl s
45 1.970768 2 C py 75 -1.690096 3 Cl py
41 -1.628879 2 C py 46 -1.607111 2 C pz
64 -1.419845 3 Cl s 76 1.378323 3 Cl pz
39 1.350155 2 C s 42 1.330279 2 C pz
Vector 159 Occ=0.000000D+00 E= 2.532515D+00
MO Center= 2.5D-01, 4.6D-01, -5.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.638590 2 C px 41 -1.476634 2 C py
130 -1.437382 5 C s 235 1.224293 14 H s
86 1.167919 3 Cl dxz 215 1.111472 12 H s
6 1.095273 1 C s 92 -1.024072 3 Cl dxz
155 -1.022802 6 H s 44 0.929265 2 C px
Vector 160 Occ=0.000000D+00 E= 2.532524D+00
MO Center= 2.7D-01, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.687068 2 C pz 40 1.537279 2 C px
101 -1.462006 4 C s 195 1.232562 10 H s
85 -1.192473 3 Cl dxy 185 1.143781 9 H s
91 1.048913 3 Cl dxy 6 1.026873 1 C s
175 -0.976283 8 H s 46 0.963491 2 C pz
Vector 161 Occ=0.000000D+00 E= 2.676392D+00
MO Center= -1.4D-01, -5.8D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -2.268578 14 H s 215 2.130225 12 H s
205 -1.829718 11 H s 105 -1.757442 4 C s
155 -1.742967 6 H s 165 1.517869 7 H s
10 1.457833 1 C s 44 -1.465043 2 C px
46 -1.307061 2 C pz 12 1.198784 1 C py
Vector 162 Occ=0.000000D+00 E= 2.676404D+00
MO Center= -2.4D-01, -2.5D-01, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 2.236192 10 H s 175 2.001699 8 H s
185 -1.926888 9 H s 225 1.932174 13 H s
134 1.855379 5 C s 155 -1.453565 6 H s
45 -1.310004 2 C py 13 1.259284 1 C pz
165 -1.235647 7 H s 138 -1.219368 5 C s
Vector 163 Occ=0.000000D+00 E= 2.746733D+00
MO Center= 9.0D-02, 2.0D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.243580 2 C s 64 -4.025155 3 Cl s
80 -3.164346 3 Cl s 43 2.026366 2 C s
41 1.678100 2 C py 94 1.386922 3 Cl dyz
42 -1.368640 2 C pz 57 -1.315852 2 C dyz
75 1.077842 3 Cl py 63 1.011982 3 Cl s
Vector 164 Occ=0.000000D+00 E= 2.795234D+00
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.202828 2 C s 64 -7.022957 3 Cl s
39 -3.222109 2 C s 14 -2.826489 1 C s
109 -2.826547 4 C s 138 -2.828065 5 C s
41 1.942226 2 C py 63 1.813587 3 Cl s
165 1.789560 7 H s 205 1.788451 11 H s
Vector 165 Occ=0.000000D+00 E= 2.869644D+00
MO Center= -9.5D-02, -4.7D-01, 7.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.138772 5 C s 14 -3.295700 1 C s
155 -2.009266 6 H s 235 1.872755 14 H s
109 -1.844451 4 C s 185 -1.728250 9 H s
134 -1.508367 5 C s 215 1.485163 12 H s
12 1.017442 1 C py 10 0.967610 1 C s
Vector 166 Occ=0.000000D+00 E= 2.869677D+00
MO Center= -1.8D-01, -1.5D-01, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.872312 4 C s 14 -4.032816 1 C s
175 -2.077513 8 H s 195 2.016421 10 H s
215 -1.461218 12 H s 105 -1.431860 4 C s
10 1.184785 1 C s 185 1.164895 9 H s
40 1.031432 2 C px 13 -1.015627 1 C pz
Vector 167 Occ=0.000000D+00 E= 2.904906D+00
MO Center= -2.1D-01, -4.7D-01, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -2.200349 10 H s 175 2.187538 8 H s
185 2.187476 9 H s 215 -2.169267 12 H s
155 -2.112471 6 H s 235 2.109717 14 H s
106 2.087989 4 C px 135 -2.020627 5 C px
13 2.000703 1 C pz 110 -1.614766 4 C px
Vector 168 Occ=0.000000D+00 E= 2.905710D+00
MO Center= -5.7D-02, -4.7D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.197195 5 C s 225 2.349250 13 H s
134 -1.887840 5 C s 109 -1.722526 4 C s
41 -1.668352 2 C py 14 -1.567913 1 C s
137 -1.451833 5 C pz 42 -1.433433 2 C pz
205 -1.261122 11 H s 227 -1.187824 13 H s
Vector 169 Occ=0.000000D+00 E= 2.905734D+00
MO Center= -2.5D-01, -2.0D-01, 3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.835522 1 C s 109 -2.751256 4 C s
165 2.082757 7 H s 40 -2.039825 2 C px
205 -2.021368 11 H s 10 -1.670082 1 C s
105 1.618971 4 C s 42 -1.364766 2 C pz
107 -1.251753 4 C py 44 1.202867 2 C px
Vector 170 Occ=0.000000D+00 E= 2.908477D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.721497 2 C s 138 -4.071655 5 C s
14 -4.036518 1 C s 109 -4.032297 4 C s
225 -2.480592 13 H s 165 -2.453847 7 H s
205 -2.451628 11 H s 64 -2.282389 3 Cl s
134 1.715793 5 C s 10 1.695700 1 C s
Vector 171 Occ=0.000000D+00 E= 3.129657D+00
MO Center= -2.6D-01, -6.5D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.749716 1 C s 105 -4.333534 4 C s
14 -3.032065 1 C s 165 -3.031442 7 H s
109 2.766495 4 C s 205 2.766041 11 H s
40 1.882512 2 C px 215 1.826391 12 H s
185 1.740879 9 H s 235 -1.684713 14 H s
Vector 172 Occ=0.000000D+00 E= 3.129671D+00
MO Center= -3.1D-01, -5.9D-01, 5.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.244099 5 C s 138 -3.349186 5 C s
225 -3.347234 13 H s 105 -2.981511 4 C s
10 -2.260895 1 C s 175 1.976804 8 H s
195 1.960990 10 H s 109 1.904341 4 C s
205 1.904356 11 H s 41 1.508291 2 C py
Vector 173 Occ=0.000000D+00 E= 3.183551D+00
MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.995485 2 C s 64 2.432630 3 Cl s
80 -1.968921 3 Cl s 155 1.613150 6 H s
175 1.618757 8 H s 185 1.614800 9 H s
195 1.619047 10 H s 215 1.613821 12 H s
235 1.612719 14 H s 10 -1.536497 1 C s
Vector 174 Occ=0.000000D+00 E= 3.190781D+00
MO Center= -2.5D-01, -3.7D-01, 6.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.328908 6 H s 235 1.230814 14 H s
123 1.138530 4 C dyz 185 -1.066384 9 H s
105 1.054446 4 C s 109 -0.952215 4 C s
42 -0.926487 2 C pz 205 0.904943 11 H s
25 0.878138 1 C dxy 40 -0.878613 2 C px
Vector 175 Occ=0.000000D+00 E= 3.190790D+00
MO Center= -2.6D-01, -7.5D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.323693 8 H s 195 1.219981 10 H s
215 -1.081253 12 H s 134 1.055983 5 C s
138 -0.949586 5 C s 152 0.917755 5 C dyz
225 0.904108 13 H s 40 -0.888809 2 C px
26 -0.846473 1 C dxz 41 0.835199 2 C py
Vector 176 Occ=0.000000D+00 E= 3.269483D+00
MO Center= -2.6D-01, -5.6D-01, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.039740 6 H s 175 -1.040561 8 H s
185 -1.040610 9 H s 195 1.040942 10 H s
215 1.040509 12 H s 235 -1.039461 14 H s
153 -0.813868 5 C dzz 119 -0.808348 4 C dxx
148 0.807785 5 C dxx 27 -0.767311 1 C dyy
Vector 177 Occ=0.000000D+00 E= 3.354420D+00
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.008472 2 C s 14 -1.872273 1 C s
109 -1.872258 4 C s 138 -1.871453 5 C s
10 -1.787126 1 C s 105 -1.788212 4 C s
134 -1.788163 5 C s 64 1.677354 3 Cl s
35 1.377899 2 C s 155 1.179051 6 H s
Vector 178 Occ=0.000000D+00 E= 3.404753D+00
MO Center= -1.6D-01, -1.0D+00, 9.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.281567 5 C s 10 -5.206855 1 C s
136 3.100678 5 C py 105 -3.076094 4 C s
41 2.900765 2 C py 40 -2.594790 2 C px
11 -2.293815 1 C px 42 2.106178 2 C pz
138 1.847865 5 C s 130 -1.832218 5 C s
Vector 179 Occ=0.000000D+00 E= 3.404763D+00
MO Center= -4.1D-01, -2.3D-01, 9.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.785527 4 C s 10 -6.555907 1 C s
40 -3.266250 2 C px 108 -3.115224 4 C pz
11 -2.890029 1 C px 42 -2.861627 2 C pz
109 1.738573 4 C s 101 -1.727703 4 C s
122 -1.497454 4 C dyy 14 -1.463969 1 C s
Vector 180 Occ=0.000000D+00 E= 3.434292D+00
MO Center= -2.4D-01, -7.2D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.857407 12 H s 235 2.814949 14 H s
130 -2.473359 5 C s 225 2.384273 13 H s
175 -2.051864 8 H s 155 -1.910594 6 H s
148 -1.768710 5 C dxx 6 1.727906 1 C s
165 -1.665304 7 H s 27 1.429116 1 C dyy
Vector 181 Occ=0.000000D+00 E= 3.434336D+00
MO Center= -2.7D-01, -4.0D-01, 6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.808392 9 H s 195 2.750907 10 H s
101 -2.420791 4 C s 205 2.336948 11 H s
155 -2.197237 6 H s 175 -2.064285 8 H s
6 1.855575 1 C s 165 -1.791186 7 H s
119 -1.747379 4 C dxx 29 1.638326 1 C dzz
Vector 182 Occ=0.000000D+00 E= 3.488714D+00
MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.781811 6 H s 175 -1.781947 8 H s
185 -1.781502 9 H s 195 1.781214 10 H s
215 1.782860 12 H s 235 -1.782188 14 H s
106 -1.456026 4 C px 135 1.458167 5 C px
13 -1.381727 1 C pz 102 -1.346123 4 C px
Vector 183 Occ=0.000000D+00 E= 3.511456D+00
MO Center= -3.6D-01, -4.4D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.992598 4 C s 14 -3.387740 1 C s
205 -2.521692 11 H s 165 2.135437 7 H s
13 -1.674690 1 C pz 40 1.542447 2 C px
44 -1.424381 2 C px 206 -1.344143 11 H s
42 1.336569 2 C pz 9 -1.280907 1 C pz
Vector 184 Occ=0.000000D+00 E= 3.511500D+00
MO Center= -2.3D-01, -8.5D-01, 3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.262809 5 C s 225 -2.688686 13 H s
14 -2.660089 1 C s 165 1.678469 7 H s
12 1.660883 1 C py 109 -1.600161 4 C s
136 -1.514768 5 C py 132 -1.454112 5 C py
226 -1.433619 13 H s 41 -1.365942 2 C py
Vector 185 Occ=0.000000D+00 E= 3.522497D+00
MO Center= -2.1D-01, -4.5D-01, 3.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.953013 2 C s 43 4.261716 2 C s
109 -2.653218 4 C s 10 -2.633677 1 C s
14 -2.643143 1 C s 105 -2.636359 4 C s
134 -2.633381 5 C s 138 -2.643549 5 C s
41 2.119819 2 C py 42 -1.731461 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.549167D+00
MO Center= -2.7D-01, -5.9D-01, 4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.098673 4 C s 42 -1.693820 2 C pz
40 -1.433431 2 C px 10 -1.384481 1 C s
155 1.254085 6 H s 185 -1.101078 9 H s
235 1.094678 14 H s 205 -1.032126 11 H s
120 1.024141 4 C dxy 101 1.017177 4 C s
Vector 187 Occ=0.000000D+00 E= 3.549189D+00
MO Center= -2.7D-01, -6.0D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.010338 5 C s 40 -1.667177 2 C px
10 -1.616897 1 C s 41 1.417607 2 C py
175 1.267147 8 H s 215 -1.183811 12 H s
150 -1.002810 5 C dxz 225 -0.991505 13 H s
195 0.985310 10 H s 102 -0.978319 4 C px
Vector 188 Occ=0.000000D+00 E= 3.559984D+00
MO Center= -2.6D-01, -5.7D-01, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.588903 2 C s 39 8.050338 2 C s
80 -4.888105 3 Cl s 10 -3.542597 1 C s
105 -3.537173 4 C s 134 -3.544541 5 C s
14 -2.924815 1 C s 109 -2.922964 4 C s
138 -2.926175 5 C s 11 -2.291638 1 C px
Vector 189 Occ=0.000000D+00 E= 3.599916D+00
MO Center= -2.3D-01, -5.3D-01, 2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.102278 4 C s 14 -2.050693 1 C s
205 1.753896 11 H s 135 -1.578770 5 C px
46 -1.489033 2 C pz 101 -1.457265 4 C s
12 -1.392226 1 C py 42 1.386415 2 C pz
8 -1.378898 1 C py 235 1.377525 14 H s
Vector 190 Occ=0.000000D+00 E= 3.599949D+00
MO Center= -1.9D-01, -4.0D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.974332 5 C s 14 -2.398140 1 C s
225 1.681379 13 H s 106 -1.561091 4 C px
44 -1.469544 2 C px 13 1.410038 1 C pz
130 -1.397250 5 C s 9 1.374459 1 C pz
195 1.378874 10 H s 40 1.367778 2 C px
Vector 191 Occ=0.000000D+00 E= 3.669609D+00
MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.662863 2 C s 43 -2.920610 2 C s
35 -2.194556 2 C s 165 -1.907227 7 H s
205 -1.907161 11 H s 225 -1.907124 13 H s
53 -1.738290 2 C dxx 57 -1.591970 2 C dyz
58 -1.291741 2 C dzz 103 -1.268525 4 C py
Vector 192 Occ=0.000000D+00 E= 3.690317D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.400537 1 C dxz 25 1.140221 1 C dxy
102 -1.123272 4 C px 131 1.120282 5 C px
9 -1.066001 1 C pz 121 -1.005996 4 C dxz
123 0.970347 4 C dyz 149 -0.947359 5 C dxy
8 -0.866319 1 C py 152 -0.824606 5 C dyz
Vector 193 Occ=0.000000D+00 E= 3.693385D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.997339 2 C s 35 2.860960 2 C s
39 -2.462682 2 C s 53 2.229564 2 C dxx
165 -2.073499 7 H s 205 -2.072409 11 H s
225 -2.075120 13 H s 57 1.942374 2 C dyz
132 -1.951258 5 C py 104 1.836258 4 C pz
Vector 194 Occ=0.000000D+00 E= 3.720279D+00
MO Center= -1.9D-01, -4.4D-01, 4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.933013 9 H s 195 2.930661 10 H s
105 -2.544391 4 C s 123 -1.955512 4 C dyz
215 -1.695552 12 H s 175 -1.662476 8 H s
119 -1.443145 4 C dxx 26 1.350159 1 C dxz
103 -1.354435 4 C py 152 1.330309 5 C dyz
Vector 195 Occ=0.000000D+00 E= 3.720331D+00
MO Center= -2.3D-01, -4.8D-01, 3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.667798 6 H s 235 -2.650720 14 H s
175 2.427097 8 H s 215 -2.401975 12 H s
10 -2.210650 1 C s 134 2.192422 5 C s
25 1.626162 1 C dxy 28 -1.448218 1 C dyz
148 1.376655 5 C dxx 8 -1.232159 1 C py
Vector 196 Occ=0.000000D+00 E= 3.736922D+00
MO Center= -2.1D-01, -4.5D-01, 3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.514771 11 H s 54 2.373800 2 C dxy
165 -2.041466 7 H s 101 -1.849937 4 C s
175 -1.696580 8 H s 195 1.540499 10 H s
57 1.513377 2 C dyz 6 1.502861 1 C s
48 -1.402505 2 C dxy 215 -1.395355 12 H s
Vector 197 Occ=0.000000D+00 E= 3.736953D+00
MO Center= -2.1D-01, -4.6D-01, 3.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.628036 2 C dxz 225 -2.630088 13 H s
130 1.939734 5 C s 165 1.725245 7 H s
155 1.700454 6 H s 185 1.538943 9 H s
151 1.523316 5 C dyy 49 -1.479525 2 C dxz
26 1.403955 1 C dxz 235 -1.404900 14 H s
Vector 198 Occ=0.000000D+00 E= 3.787486D+00
MO Center= -7.6D-02, -7.8D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.575181 2 C dzz 53 -1.546948 2 C dxx
101 -1.552900 4 C s 235 -1.519669 14 H s
215 1.448465 12 H s 6 1.428115 1 C s
27 1.310591 1 C dyy 122 -1.229781 4 C dyy
155 -1.230754 6 H s 55 1.177201 2 C dxz
Vector 199 Occ=0.000000D+00 E= 3.787508D+00
MO Center= -3.7D-01, -2.0D-01, 6.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.719314 5 C s 195 1.548300 10 H s
56 -1.495356 2 C dyy 175 1.499215 8 H s
55 1.379952 2 C dxz 29 -1.349909 1 C dzz
54 1.355034 2 C dxy 185 -1.129184 9 H s
119 -1.079066 4 C dxx 57 -1.072244 2 C dyz
Vector 200 Occ=0.000000D+00 E= 3.844737D+00
MO Center= -5.3D-01, -9.3D-01, 3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.810888 8 H s 215 1.810450 12 H s
105 1.517704 4 C s 9 1.160359 1 C pz
26 -1.145292 1 C dxz 205 -1.116064 11 H s
153 -1.059687 5 C dzz 133 1.053014 5 C pz
42 1.019064 2 C pz 195 -0.961436 10 H s
Vector 201 Occ=0.000000D+00 E= 3.844748D+00
MO Center= -1.8D-01, -6.1D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.601615 6 H s 235 -1.591458 14 H s
185 1.546057 9 H s 195 -1.535749 10 H s
134 1.318744 5 C s 10 -1.310916 1 C s
102 1.222186 4 C px 40 1.069731 2 C px
25 1.042749 1 C dxy 131 1.031001 5 C px
Vector 202 Occ=0.000000D+00 E= 3.903901D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.576224 1 C dxz 149 -0.536439 5 C dxy
121 -0.533716 4 C dxz 25 0.470190 1 C dxy
110 -0.446779 4 C px 139 0.446931 5 C px
17 -0.424036 1 C pz 152 -0.407535 5 C dyz
157 0.401977 6 H s 177 -0.401967 8 H s
Vector 203 Occ=0.000000D+00 E= 3.983140D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.843006 2 C s 80 3.667359 3 Cl s
45 -2.157931 2 C py 41 -1.936389 2 C py
57 1.785783 2 C dyz 46 1.761602 2 C pz
42 1.579025 2 C pz 10 -1.362184 1 C s
35 -1.365320 2 C s 105 -1.362769 4 C s
Vector 204 Occ=0.000000D+00 E= 4.009379D+00
MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.808132 4 C px 135 -0.808385 5 C px
26 0.780670 1 C dxz 13 0.766503 1 C pz
25 0.637082 1 C dxy 12 0.625735 1 C py
121 -0.614851 4 C dxz 149 -0.593816 5 C dxy
137 -0.563391 5 C pz 123 0.538540 4 C dyz
Vector 205 Occ=0.000000D+00 E= 4.026236D+00
MO Center= -2.4D-01, -5.7D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.099738 4 C s 14 -4.745562 1 C s
138 -2.355925 5 C s 46 -2.127019 2 C pz
105 1.946833 4 C s 44 -1.820594 2 C px
10 -1.302543 1 C s 112 -1.256435 4 C pz
185 -1.035614 9 H s 195 -1.033357 10 H s
Vector 206 Occ=0.000000D+00 E= 4.026259D+00
MO Center= -2.0D-01, -3.8D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.839193 5 C s 14 -5.459483 1 C s
44 -2.092983 2 C px 134 1.874295 5 C s
45 1.793385 2 C py 10 -1.495589 1 C s
109 -1.380494 4 C s 15 -1.115829 1 C px
140 1.102173 5 C py 46 1.027717 2 C pz
Vector 207 Occ=0.000000D+00 E= 4.038110D+00
MO Center= 1.9D-01, -1.2D+00, 5.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.259588 5 C s 105 -0.967527 4 C s
137 0.879136 5 C pz 155 0.701821 6 H s
225 -0.691623 13 H s 135 -0.675031 5 C px
185 0.634071 9 H s 107 0.621426 4 C py
232 -0.601108 13 H py 175 -0.591290 8 H s
Vector 208 Occ=0.000000D+00 E= 4.038122D+00
MO Center= -9.7D-01, -5.0D-01, 7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.284520 1 C s 105 -0.891309 4 C s
12 -0.799281 1 C py 44 0.744156 2 C px
171 -0.717350 7 H px 165 -0.706225 7 H s
235 0.708549 14 H s 107 0.699412 4 C py
54 0.671620 2 C dxy 195 0.656376 10 H s
Vector 209 Occ=0.000000D+00 E= 4.106033D+00
MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.836451 2 C s 80 -3.254942 3 Cl s
57 -1.352690 2 C dyz 137 -1.021012 5 C pz
107 0.986716 4 C py 12 0.831587 1 C py
64 0.834126 3 Cl s 51 0.821646 2 C dyz
35 0.800970 2 C s 56 0.795057 2 C dyy
Vector 210 Occ=0.000000D+00 E= 4.113949D+00
MO Center= -1.8D-01, -4.9D-01, 5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.901976 1 C s 138 -1.894862 5 C s
11 -1.444009 1 C px 136 1.415908 5 C py
10 -1.372318 1 C s 134 1.368414 5 C s
40 -1.046456 2 C px 166 -0.823186 7 H s
226 0.820051 13 H s 44 -0.790455 2 C px
Vector 211 Occ=0.000000D+00 E= 4.113971D+00
MO Center= -3.3D-01, -6.2D-01, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.193542 4 C s 108 1.632461 4 C pz
105 -1.582156 4 C s 138 -1.101380 5 C s
14 -1.090224 1 C s 42 0.994439 2 C pz
206 -0.949166 11 H s 101 0.874121 4 C s
11 0.830336 1 C px 134 0.795791 5 C s
Vector 212 Occ=0.000000D+00 E= 4.164824D+00
MO Center= -4.8D-01, -1.0D+00, 8.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.086615 4 C px 135 -1.083204 5 C px
13 1.030844 1 C pz 12 0.840413 1 C py
137 -0.754791 5 C pz 107 -0.715603 4 C py
211 -0.578341 11 H px 231 0.576415 13 H px
173 -0.549315 7 H pz 208 0.500488 11 H px
Vector 213 Occ=0.000000D+00 E= 4.168641D+00
MO Center= -1.6D-01, -6.7D-01, 6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.996152 2 C px 14 1.983892 1 C s
10 1.803477 1 C s 138 -1.237125 5 C s
134 -1.125686 5 C s 135 1.057653 5 C px
106 1.006037 4 C px 11 0.808815 1 C px
6 -0.779092 1 C s 28 0.747000 1 C dyz
Vector 214 Occ=0.000000D+00 E= 4.168652D+00
MO Center= -4.4D-01, -6.5D-01, 4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.860831 4 C s 46 1.706806 2 C pz
105 -1.691687 4 C s 138 1.575810 5 C s
134 1.433082 5 C s 45 1.258376 2 C py
137 1.069218 5 C pz 107 0.969382 4 C py
55 -0.891537 2 C dxz 13 0.840463 1 C pz
Vector 215 Occ=0.000000D+00 E= 4.186450D+00
MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.116709 3 Cl s 45 -1.672674 2 C py
80 1.587405 3 Cl s 46 1.362165 2 C pz
57 -0.983777 2 C dyz 28 0.975315 1 C dyz
150 0.932876 5 C dxz 90 -0.921405 3 Cl dxx
120 -0.908813 4 C dxy 95 -0.871766 3 Cl dzz
Vector 216 Occ=0.000000D+00 E= 4.198092D+00
MO Center= -3.2D-01, -8.3D-01, 7.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.194669 5 C s 14 -0.962232 1 C s
137 0.911783 5 C pz 55 0.747687 2 C dxz
13 -0.728189 1 C pz 225 -0.662830 13 H s
26 0.657829 1 C dxz 243 -0.587765 14 H pz
12 0.584708 1 C py 240 0.555884 14 H pz
Vector 217 Occ=0.000000D+00 E= 4.198117D+00
MO Center= -1.8D-01, -2.8D-01, 8.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.242030 4 C s 107 -1.008974 4 C py
14 -0.821421 1 C s 12 0.748555 1 C py
54 -0.741656 2 C dxy 205 -0.691714 11 H s
25 -0.664658 1 C dxy 202 0.649821 10 H py
199 -0.610987 10 H py 120 -0.521662 4 C dxy
Vector 218 Occ=0.000000D+00 E= 4.314825D+00
MO Center= 3.9D-01, -7.0D-01, 8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.879947 4 C s 105 3.554280 4 C s
138 -3.309930 5 C s 134 -3.032914 5 C s
215 1.280650 12 H s 42 1.267233 2 C pz
185 -1.261012 9 H s 206 -1.076303 11 H s
104 1.018043 4 C pz 41 0.941461 2 C py
Vector 219 Occ=0.000000D+00 E= 4.314834D+00
MO Center= -9.7D-01, -5.8D-01, 2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.152028 1 C s 10 3.803209 1 C s
138 -2.568408 5 C s 134 -2.352708 5 C s
109 -1.583200 4 C s 40 -1.486913 2 C px
105 -1.450764 4 C s 7 -1.249030 1 C px
235 1.214858 14 H s 155 -1.160356 6 H s
Vector 220 Occ=0.000000D+00 E= 4.393600D+00
MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.069092 2 C s 39 6.020134 2 C s
64 -3.647711 3 Cl s 80 -3.240423 3 Cl s
14 -2.624872 1 C s 109 -2.624975 4 C s
138 -2.624714 5 C s 35 -2.045966 2 C s
41 -1.433974 2 C py 42 1.169775 2 C pz
Vector 221 Occ=0.000000D+00 E= 4.506387D+00
MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.909197 3 Cl s 43 3.712080 2 C s
39 2.899304 2 C s 14 1.956796 1 C s
109 1.956956 4 C s 138 1.956545 5 C s
156 -1.106545 6 H s 176 -1.106691 8 H s
186 -1.106620 9 H s 196 -1.106609 10 H s
Vector 222 Occ=0.000000D+00 E= 4.619131D+00
MO Center= 4.5D-01, 1.0D+00, -8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.160293 3 Cl s 63 6.868575 3 Cl s
43 -4.441745 2 C s 90 -4.331896 3 Cl dxx
93 -4.321711 3 Cl dyy 95 -4.326048 3 Cl dzz
62 -3.759454 3 Cl s 80 -3.726541 3 Cl s
84 -3.208851 3 Cl dxx 87 -3.189051 3 Cl dyy
Vector 223 Occ=0.000000D+00 E= 4.757903D+00
MO Center= -7.2D-02, -1.0D+00, 7.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.145620 5 C s 14 -1.815628 1 C s
130 1.449605 5 C s 109 -1.330278 4 C s
132 1.190960 5 C py 151 1.161037 5 C dyy
37 1.033648 2 C py 153 1.009750 5 C dzz
41 0.995937 2 C py 148 0.902256 5 C dxx
Vector 224 Occ=0.000000D+00 E= 4.757937D+00
MO Center= -4.7D-01, -1.7D-01, 8.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.863902 4 C s 14 -2.584335 1 C s
101 1.320061 4 C s 36 -1.198069 2 C px
6 -1.191101 1 C s 40 -1.154196 2 C px
104 -1.155247 4 C pz 7 -1.145755 1 C px
124 1.072247 4 C dzz 122 0.988741 4 C dyy
Vector 225 Occ=0.000000D+00 E= 5.041995D+00
MO Center= -5.0D-01, -2.9D-01, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.894581 4 C py 117 0.881967 4 C dyz
22 -0.756066 1 C dyz 8 -0.746166 1 C py
205 0.738024 11 H s 165 -0.599866 7 H s
206 -0.591440 11 H s 209 0.538563 11 H py
114 -0.532697 4 C dxy 19 0.519640 1 C dxy
Vector 226 Occ=0.000000D+00 E= 5.042041D+00
MO Center= -2.5D-01, -1.4D+00, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.841295 5 C pz 225 -0.772640 13 H s
146 -0.744313 5 C dyz 229 -0.625429 13 H py
226 0.618861 13 H s 22 0.601747 1 C dyz
9 -0.598640 1 C pz 138 -0.522485 5 C s
165 0.506046 7 H s 144 -0.499373 5 C dxz
Vector 227 Occ=0.000000D+00 E= 5.051602D+00
MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.528546 4 C px 131 -0.528350 5 C px
198 0.517309 10 H px 238 -0.517221 14 H px
9 0.501598 1 C pz 180 0.483295 8 H pz
220 -0.481641 12 H pz 20 -0.459927 1 C dxz
113 0.459625 4 C dxx 142 -0.459551 5 C dxx
Vector 228 Occ=0.000000D+00 E= 5.151249D+00
MO Center= -8.7D-01, -5.7D-01, -2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.450348 4 C s 138 -1.662444 5 C s
46 -1.151189 2 C pz 55 1.082840 2 C dxz
9 1.070671 1 C pz 155 -1.040712 6 H s
54 0.990616 2 C dxy 235 -0.992120 14 H s
101 -0.940737 4 C s 8 0.822839 1 C py
Vector 229 Occ=0.000000D+00 E= 5.151254D+00
MO Center= 4.9D-01, -2.7D-01, 9.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.374174 1 C s 138 -1.869956 5 C s
44 1.284462 2 C px 102 -1.163513 4 C px
185 -1.022448 9 H s 215 -0.946612 12 H s
6 -0.911810 1 C s 57 -0.864380 2 C dyz
131 -0.868662 5 C px 53 0.859850 2 C dxx
Vector 230 Occ=0.000000D+00 E= 5.194190D+00
MO Center= -4.0D-01, -8.7D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.809274 3 Cl s 57 -1.564320 2 C dyz
64 -1.142480 3 Cl s 39 -0.997259 2 C s
165 0.961422 7 H s 205 0.960904 11 H s
225 0.961672 13 H s 28 0.951472 1 C dyz
103 0.933017 4 C py 8 0.896138 1 C py
Vector 231 Occ=0.000000D+00 E= 8.817248D+00
MO Center= -6.7D-01, -8.7D-01, -7.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.720791 1 C s 134 -5.465263 5 C s
6 4.533873 1 C s 130 -4.330002 5 C s
21 -2.322901 1 C dyy 23 -2.330893 1 C dzz
18 -2.297119 1 C dxx 147 2.223569 5 C dzz
142 2.211022 5 C dxx 145 2.204307 5 C dyy
Vector 232 Occ=0.000000D+00 E= 8.817252D+00
MO Center= 1.2D-01, -3.2D-01, 1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.457721 4 C s 101 5.117497 4 C s
134 -3.452221 5 C s 10 -3.007344 1 C s
130 -2.735118 5 C s 113 -2.620128 4 C dxx
116 -2.625436 4 C dyy 118 -2.600257 4 C dzz
6 -2.382567 1 C s 119 -2.285280 4 C dxx
Vector 233 Occ=0.000000D+00 E= 8.837868D+00
MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.448214 2 C s 43 -8.324841 2 C s
35 4.939401 2 C s 56 -3.063709 2 C dyy
58 -3.038040 2 C dzz 53 -3.003068 2 C dxx
50 -2.964340 2 C dyy 52 -2.962652 2 C dzz
10 -2.946721 1 C s 47 -2.960382 2 C dxx
Vector 234 Occ=0.000000D+00 E= 8.869997D+00
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.487093 2 C s 39 -5.780614 2 C s
6 -3.813154 1 C s 101 -3.813440 4 C s
130 -3.814271 5 C s 10 -2.944078 1 C s
105 -2.944276 4 C s 134 -2.945492 5 C s
14 -2.608276 1 C s 109 -2.608145 4 C s
Vector 235 Occ=0.000000D+00 E= 1.437576D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.356894 3 Cl s 63 4.874341 3 Cl s
61 -3.142826 3 Cl s 43 -2.832791 2 C s
84 -2.642144 3 Cl dxx 87 -2.644142 3 Cl dyy
89 -2.643295 3 Cl dzz 90 -2.115825 3 Cl dxx
93 -2.104024 3 Cl dyy 95 -2.109019 3 Cl dzz
Vector 236 Occ=0.000000D+00 E= 2.614669D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.561237 3 Cl px 65 2.543361 3 Cl px
69 -2.064633 3 Cl py 66 -2.050224 3 Cl py
71 -1.842497 3 Cl px 72 1.485252 3 Cl py
70 -1.098513 3 Cl pz 67 -1.090846 3 Cl pz
138 -1.067477 5 C s 74 1.032000 3 Cl px
Vector 237 Occ=0.000000D+00 E= 2.614673D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.559441 3 Cl pz 67 2.541579 3 Cl pz
68 2.032924 3 Cl px 65 2.018736 3 Cl px
73 -1.841211 3 Cl pz 71 -1.462444 3 Cl px
69 1.160119 3 Cl py 66 1.152023 3 Cl py
109 -1.135012 4 C s 76 1.031291 3 Cl pz
Vector 238 Occ=0.000000D+00 E= 2.742525D+01
MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.632255 3 Cl py 69 2.620072 3 Cl py
67 -2.147063 3 Cl pz 70 -2.137126 3 Cl pz
72 -2.085118 3 Cl py 39 2.023122 2 C s
43 -1.721569 2 C s 73 1.700776 3 Cl pz
75 1.613334 3 Cl py 80 1.551562 3 Cl s
Vector 239 Occ=0.000000D+00 E= 3.530137D+01
MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.950265 2 C s 43 -8.846464 2 C s
6 3.393606 1 C s 101 3.394578 4 C s
130 3.393018 5 C s 14 3.092706 1 C s
109 3.092718 4 C s 138 3.092718 5 C s
53 -2.839069 2 C dxx 56 -2.823208 2 C dyy
Vector 240 Occ=0.000000D+00 E= 3.538102D+01
MO Center= -2.9D-01, -1.1D+00, -8.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.288043 5 C s 10 -5.405578 1 C s
130 4.374837 5 C s 126 -3.573801 5 C s
6 -3.244416 1 C s 2 2.650490 1 C s
148 -2.441650 5 C dxx 151 -2.315713 5 C dyy
153 -2.288780 5 C dzz 147 -2.189396 5 C dzz
Vector 241 Occ=0.000000D+00 E= 3.538113D+01
MO Center= -2.6D-01, -1.4D-01, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.328943 4 C s 10 -5.294464 1 C s
101 4.398574 4 C s 97 -3.593371 4 C s
6 -3.178210 1 C s 2 2.596225 1 C s
119 -2.450670 4 C dxx 124 -2.343431 4 C dzz
122 -2.290916 4 C dyy 116 -2.205896 4 C dyy
Vector 242 Occ=0.000000D+00 E= 3.578729D+01
MO Center= -1.8D-01, -3.9D-01, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.962567 2 C s 43 -8.794992 2 C s
10 -4.600195 1 C s 105 -4.599547 4 C s
134 -4.600041 5 C s 31 -3.779874 2 C s
35 3.648667 2 C s 56 -3.100191 2 C dyy
58 -3.038849 2 C dzz 53 -2.955030 2 C dxx
Vector 243 Occ=0.000000D+00 E= 2.211506D+02
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979147 3 Cl s 61 -1.766761 3 Cl s
59 -1.555304 3 Cl s 64 1.209627 3 Cl s
63 1.087317 3 Cl s 62 0.775312 3 Cl s
43 -0.665125 2 C s 84 -0.624941 3 Cl dxx
87 -0.625359 3 Cl dyy 89 -0.625182 3 Cl dzz
center of mass
--------------
x = 0.06716843 y = 0.14729460 z = -0.12013703
moments of inertia (a.u.)
------------------
586.509297938596 -51.385434216731 41.900349257360
-51.385434216731 497.316548758809 91.855661044072
41.900349257360 91.855661044072 535.029069163108
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.322172 -0.159682 -0.159682 -0.002808
1 0 1 0 -0.706176 -0.351746 -0.351746 -0.002684
1 0 0 1 0.575979 0.286940 0.286940 0.002098
2 2 0 0 -29.678081 -85.415474 -85.415474 141.152868
2 1 1 0 -0.430162 -11.671822 -11.671822 22.913482
2 1 0 1 0.350823 9.516364 9.516364 -18.681905
2 0 2 0 -30.424742 -105.675353 -105.675353 180.925964
2 0 1 1 0.769156 20.863367 20.863367 -40.957578
2 0 0 2 -30.109032 -97.108541 -97.108541 164.108050
Saving state for dft with suffix hess
/anfhome/eric.bylaska/Work/SNWC/arrows-189260/dft-b3lyp-189260.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 16.1 date: Sat Apr 26 16:13:25 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 16.4
Time prior to 1st pass: 16.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474762242 -8.58D+02 5.95D-05 8.41D-05 16.9
d= 0,ls=0.0,diis 2 -618.1474869404 -1.07D-05 1.46D-05 5.54D-06 17.5
d= 0,ls=0.0,diis 3 -618.1474867883 1.52D-07 8.75D-06 6.93D-06 17.9
Total DFT energy = -618.147486788308
One electron energy = -1322.792034926163
Coulomb energy = 518.149281918489
Exchange-Corr. energy = -53.358553404400
Nuclear repulsion energy = 239.853819623766
Numeric. integr. density = 49.999995871964
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.101612 -0.416385 0.339482 0.004652 -0.000109 0.000090
2 C -0.236205 -0.517682 0.422266 0.000000 0.000000 0.000000
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 18.7 date: Sat Apr 26 16:13:28 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 18.9
Time prior to 1st pass: 18.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474769017 -8.58D+02 6.03D-05 8.33D-05 19.3
d= 0,ls=0.0,diis 2 -618.1474875599 -1.07D-05 1.69D-05 5.46D-06 19.8
d= 0,ls=0.0,diis 3 -618.1474873988 1.61D-07 9.07D-06 6.98D-06 20.4
Total DFT energy = -618.147487398774
One electron energy = -1322.425645469803
Coulomb energy = 517.966845844447
Exchange-Corr. energy = -53.357860804534
Nuclear repulsion energy = 239.669173031117
Numeric. integr. density = 49.999994279716
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.121612 -0.416385 0.339482 -0.004539 0.000065 -0.000061
2 C -0.236205 -0.517682 0.422266 0.000000 0.000000 0.000000
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 20.9 date: Sat Apr 26 16:13:30 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 21.1
Time prior to 1st pass: 21.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474725298 -8.58D+02 4.56D-05 7.99D-05 21.6
d= 0,ls=0.0,diis 2 -618.1474835927 -1.11D-05 1.29D-05 1.61D-06 22.1
d= 0,ls=0.0,diis 3 -618.1474837611 -1.68D-07 6.71D-06 2.90D-07 22.7
Total DFT energy = -618.147483761109
One electron energy = -1322.623006912688
Coulomb energy = 518.065198002201
Exchange-Corr. energy = -53.358180596429
Nuclear repulsion energy = 239.768505745807
Numeric. integr. density = 50.000006762042
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.406385 0.339482 -0.000092 0.005804 0.000139
2 C -0.236205 -0.517682 0.422266 0.000000 0.000000 0.000000
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 23.3 date: Sat Apr 26 16:13:33 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 23.5
Time prior to 1st pass: 23.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474726558 -8.58D+02 4.54D-05 7.97D-05 23.9
d= 0,ls=0.0,diis 2 -618.1474837220 -1.11D-05 1.20D-05 1.59D-06 24.5
d= 0,ls=0.0,diis 3 -618.1474838852 -1.63D-07 6.73D-06 2.97D-07 25.1
Total DFT energy = -618.147483885186
One electron energy = -1322.593737883651
Coulomb energy = 518.050458668158
Exchange-Corr. energy = -53.358232106058
Nuclear repulsion energy = 239.754027436365
Numeric. integr. density = 50.000007195654
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.426385 0.339482 0.000071 -0.005759 -0.000036
2 C -0.236205 -0.517682 0.422266 0.000000 0.000000 0.000000
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 25.7 date: Sat Apr 26 16:13:35 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 25.8
Time prior to 1st pass: 25.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474697454 -8.58D+02 4.73D-05 7.96D-05 26.3
d= 0,ls=0.0,diis 2 -618.1474807365 -1.10D-05 1.23D-05 1.55D-06 26.8
d= 0,ls=0.0,diis 3 -618.1474808974 -1.61D-07 6.38D-06 2.70D-07 27.3
Total DFT energy = -618.147480897369
One electron energy = -1322.596428099972
Coulomb energy = 518.051812537603
Exchange-Corr. energy = -53.358225478010
Nuclear repulsion energy = 239.755360143010
Numeric. integr. density = 49.999991480343
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.349482 0.000056 0.000048 0.005775
2 C -0.236205 -0.517682 0.422266 0.000000 0.000000 0.000000
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 27.9 date: Sat Apr 26 16:13:37 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 28.1
Time prior to 1st pass: 28.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474672897 -8.58D+02 4.81D-05 8.00D-05 28.5
d= 0,ls=0.0,diis 2 -618.1474782824 -1.10D-05 1.30D-05 1.57D-06 29.1
d= 0,ls=0.0,diis 3 -618.1474784457 -1.63D-07 7.01D-06 2.65D-07 29.6
Total DFT energy = -618.147478445720
One electron energy = -1322.620288572053
Coulomb energy = 518.063827277747
Exchange-Corr. energy = -53.358182511253
Nuclear repulsion energy = 239.767165359839
Numeric. integr. density = 49.999978963802
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.329482 -0.000085 -0.000121 -0.005857
2 C -0.236205 -0.517682 0.422266 0.000000 0.000000 0.000000
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 30.2 date: Sat Apr 26 16:13:39 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 30.5
Time prior to 1st pass: 30.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474751217 -8.58D+02 8.29D-05 8.90D-05 30.9
d= 0,ls=0.0,diis 2 -618.1474894675 -1.43D-05 1.90D-05 4.56D-06 31.4
d= 0,ls=0.0,diis 3 -618.1474895199 -5.24D-08 7.73D-06 4.27D-06 31.9
Total DFT energy = -618.147489519930
One electron energy = -1322.630948251846
Coulomb energy = 518.068488178085
Exchange-Corr. energy = -53.358151896772
Nuclear repulsion energy = 239.773122450603
Numeric. integr. density = 50.000005175416
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.001737 0.000091 -0.000071
2 C -0.226205 -0.517682 0.422266 0.004493 -0.000416 0.000362
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 32.7 date: Sat Apr 26 16:13:42 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 32.9
Time prior to 1st pass: 32.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474743482 -8.58D+02 8.40D-05 8.97D-05 33.4
d= 0,ls=0.0,diis 2 -618.1474887283 -1.44D-05 1.66D-05 4.68D-06 33.9
d= 0,ls=0.0,diis 3 -618.1474887800 -5.17D-08 7.34D-06 4.28D-06 34.5
Total DFT energy = -618.147488780018
One electron energy = -1322.585829120452
Coulomb energy = 518.047072463331
Exchange-Corr. energy = -53.358264482471
Nuclear repulsion energy = 239.749532359575
Numeric. integr. density = 50.000003397388
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.001843 -0.000095 0.000079
2 C -0.246205 -0.517682 0.422266 -0.004617 0.000437 -0.000334
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 35.3 date: Sat Apr 26 16:13:45 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 35.4
Time prior to 1st pass: 35.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474770010 -8.58D+02 9.82D-05 8.26D-05 35.9
d= 0,ls=0.0,diis 2 -618.1474913890 -1.44D-05 2.15D-05 3.32D-06 36.4
d= 0,ls=0.0,diis 3 -618.1474914420 -5.30D-08 8.12D-06 3.30D-06 37.0
Total DFT energy = -618.147491441998
One electron energy = -1322.657955846651
Coulomb energy = 518.081337430505
Exchange-Corr. energy = -53.358088710312
Nuclear repulsion energy = 239.787215684461
Numeric. integr. density = 49.999994505614
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000108 -0.000719 -0.000085
2 C -0.236205 -0.507682 0.422266 -0.000425 0.003805 0.000771
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 37.7 date: Sat Apr 26 16:13:47 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 37.9
Time prior to 1st pass: 37.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474769778 -8.58D+02 9.75D-05 8.29D-05 38.4
d= 0,ls=0.0,diis 2 -618.1474914026 -1.44D-05 1.60D-05 3.35D-06 38.9
d= 0,ls=0.0,diis 3 -618.1474914571 -5.45D-08 6.30D-06 3.24D-06 39.4
Total DFT energy = -618.147491457079
One electron energy = -1322.558939062364
Coulomb energy = 518.034275248312
Exchange-Corr. energy = -53.358321878417
Nuclear repulsion energy = 239.735494235389
Numeric. integr. density = 49.999995873334
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000108 0.000726 0.000056
2 C -0.236205 -0.527682 0.422266 0.000427 -0.003828 -0.000752
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 40.1 date: Sat Apr 26 16:13:49 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 40.3
Time prior to 1st pass: 40.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474750924 -8.58D+02 9.20D-05 8.58D-05 40.8
d= 0,ls=0.0,diis 2 -618.1474894935 -1.44D-05 1.69D-05 3.91D-06 41.3
d= 0,ls=0.0,diis 3 -618.1474895494 -5.58D-08 7.14D-06 3.70D-06 41.8
Total DFT energy = -618.147489549367
One electron energy = -1322.568061997929
Coulomb energy = 518.038626470770
Exchange-Corr. energy = -53.358304054479
Nuclear repulsion energy = 239.740250032271
Numeric. integr. density = 49.999995231983
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000086 -0.000068 -0.000765
2 C -0.236205 -0.517682 0.432266 0.000348 0.000776 0.004180
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 42.6 date: Sat Apr 26 16:13:52 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 42.8
Time prior to 1st pass: 42.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474759165 -8.58D+02 9.14D-05 8.53D-05 43.2
d= 0,ls=0.0,diis 2 -618.1474902914 -1.44D-05 2.10D-05 3.85D-06 43.8
d= 0,ls=0.0,diis 3 -618.1474903344 -4.30D-08 8.03D-06 3.74D-06 44.2
Total DFT energy = -618.147490334435
One electron energy = -1322.648782812044
Coulomb energy = 518.076964337286
Exchange-Corr. energy = -53.358108436851
Nuclear repulsion energy = 239.782436577174
Numeric. integr. density = 49.999996217523
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000089 0.000072 0.000735
2 C -0.236205 -0.517682 0.412266 -0.000345 -0.000749 -0.004079
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 45.0 date: Sat Apr 26 16:13:54 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 45.1
Time prior to 1st pass: 45.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475067241 -8.58D+02 5.25D-05 1.09D-05 45.6
d= 0,ls=0.0,diis 2 -618.1475093244 -2.60D-06 1.83D-05 1.32D-06 46.1
d= 0,ls=0.0,diis 3 -618.1475092944 3.00D-08 7.20D-06 1.69D-06 46.6
Total DFT energy = -618.147509294427
One electron energy = -1322.470957632152
Coulomb energy = 517.990149743730
Exchange-Corr. energy = -53.357642150419
Nuclear repulsion energy = 239.690940744414
Numeric. integr. density = 50.000000469489
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000146 -0.000256 0.000194
2 C -0.236205 -0.517682 0.422266 -0.000352 -0.000054 0.000052
3 Cl 0.950871 2.062373 -1.682108 0.000458 0.000306 -0.000236
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 47.4 date: Sat Apr 26 16:13:57 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 47.6
Time prior to 1st pass: 47.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475061454 -8.58D+02 5.15D-05 1.09D-05 48.1
d= 0,ls=0.0,diis 2 -618.1475087466 -2.60D-06 1.81D-05 1.32D-06 48.6
d= 0,ls=0.0,diis 3 -618.1475087171 2.95D-08 7.15D-06 1.69D-06 49.2
Total DFT energy = -618.147508717117
One electron energy = -1322.745694590726
Coulomb energy = 518.125467550887
Exchange-Corr. energy = -53.358771038012
Nuclear repulsion energy = 239.831489360734
Numeric. integr. density = 49.999997244840
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000147 0.000252 -0.000226
2 C -0.236205 -0.517682 0.422266 0.000363 0.000044 -0.000022
3 Cl 0.930871 2.062373 -1.682108 -0.000459 -0.000280 0.000243
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 50.0 date: Sat Apr 26 16:13:59 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 50.2
Time prior to 1st pass: 50.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475039211 -8.58D+02 7.03D-05 1.98D-05 50.6
d= 0,ls=0.0,diis 2 -618.1475074713 -3.55D-06 1.99D-05 4.46D-06 51.1
d= 0,ls=0.0,diis 3 -618.1475074468 2.46D-08 8.95D-06 4.79D-06 51.6
Total DFT energy = -618.147507446772
One electron energy = -1322.306776479857
Coulomb energy = 517.908804963200
Exchange-Corr. energy = -53.356961037133
Nuclear repulsion energy = 239.607425107018
Numeric. integr. density = 50.000007244109
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000070 -0.000121 0.000107
2 C -0.236205 -0.517682 0.422266 -0.000078 -0.000438 0.000093
3 Cl 0.940871 2.072373 -1.682108 0.000296 0.000958 -0.000514
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 52.4 date: Sat Apr 26 16:14:02 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 52.6
Time prior to 1st pass: 52.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475034460 -8.58D+02 6.59D-05 2.00D-05 53.0
d= 0,ls=0.0,diis 2 -618.1475070172 -3.57D-06 2.02D-05 4.53D-06 53.6
d= 0,ls=0.0,diis 3 -618.1475069992 1.80D-08 8.75D-06 4.78D-06 54.1
Total DFT energy = -618.147506999241
One electron energy = -1322.910754677962
Coulomb energy = 518.207219001825
Exchange-Corr. energy = -53.359458806031
Nuclear repulsion energy = 239.915487482926
Numeric. integr. density = 50.000004850170
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000107 0.000118 -0.000093
2 C -0.236205 -0.517682 0.422266 0.000030 0.000470 -0.000093
3 Cl 0.940871 2.052373 -1.682108 -0.000285 -0.000963 0.000526
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 54.8 date: Sat Apr 26 16:14:04 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 55.0
Time prior to 1st pass: 55.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475052987 -8.58D+02 6.06D-05 1.62D-05 55.5
d= 0,ls=0.0,diis 2 -618.1475084597 -3.16D-06 1.91D-05 3.17D-06 56.1
d= 0,ls=0.0,diis 3 -618.1475084169 4.28D-08 8.00D-06 3.63D-06 56.6
Total DFT energy = -618.147508416943
One electron energy = -1322.854712162015
Coulomb energy = 518.179440712379
Exchange-Corr. energy = -53.359225106369
Nuclear repulsion energy = 239.886988139063
Numeric. integr. density = 50.000006436009
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000093 0.000097 -0.000072
2 C -0.236205 -0.517682 0.422266 0.000018 0.000109 -0.000411
3 Cl 0.940871 2.062373 -1.672108 -0.000231 -0.000517 0.000753
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 57.3 date: Sat Apr 26 16:14:07 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 57.5
Time prior to 1st pass: 57.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475051208 -8.58D+02 6.42D-05 1.60D-05 58.0
d= 0,ls=0.0,diis 2 -618.1475082707 -3.15D-06 1.89D-05 3.13D-06 58.6
d= 0,ls=0.0,diis 3 -618.1475082262 4.44D-08 8.11D-06 3.64D-06 59.1
Total DFT energy = -618.147508226212
One electron energy = -1322.362448384412
Coulomb energy = 517.936411922083
Exchange-Corr. energy = -53.357192262085
Nuclear repulsion energy = 239.635720498202
Numeric. integr. density = 50.000004112089
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000058 -0.000098 0.000082
2 C -0.236205 -0.517682 0.422266 -0.000068 -0.000080 0.000423
3 Cl 0.940871 2.062373 -1.692108 0.000245 0.000522 -0.000745
4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 59.9 date: Sat Apr 26 16:14:09 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 60.1
Time prior to 1st pass: 60.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474707921 -8.58D+02 5.24D-05 8.08D-05 60.5
d= 0,ls=0.0,diis 2 -618.1474817021 -1.09D-05 1.51D-05 1.92D-06 61.0
d= 0,ls=0.0,diis 3 -618.1474818197 -1.18D-07 7.39D-06 9.77D-07 61.6
Total DFT energy = -618.147481819652
One electron energy = -1322.556213689536
Coulomb energy = 518.031884445572
Exchange-Corr. energy = -53.358063781971
Nuclear repulsion energy = 239.734911206282
Numeric. integr. density = 49.999994319067
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000196 -0.000052 -0.000354
2 C -0.236205 -0.517682 0.422266 -0.000930 -0.000022 -0.000367
3 Cl 0.940871 2.062373 -1.682108 0.000021 -0.000026 0.000104
4 C 0.793949 0.024235 3.058684 0.005803 -0.000080 -0.000318
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 62.4 date: Sat Apr 26 16:14:12 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 62.5
Time prior to 1st pass: 62.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474712039 -8.58D+02 5.19D-05 8.03D-05 63.0
d= 0,ls=0.0,diis 2 -618.1474821267 -1.09D-05 1.32D-05 1.87D-06 63.5
d= 0,ls=0.0,diis 3 -618.1474822452 -1.19D-07 5.97D-06 9.36D-07 64.0
Total DFT energy = -618.147482245244
One electron energy = -1322.660584546335
Coulomb energy = 518.083798357566
Exchange-Corr. energy = -53.358347356123
Nuclear repulsion energy = 239.787651299647
Numeric. integr. density = 49.999995481759
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000195 0.000083 0.000352
2 C -0.236205 -0.517682 0.422266 0.000916 0.000011 0.000401
3 Cl 0.940871 2.062373 -1.682108 -0.000009 0.000033 -0.000123
4 C 0.773949 0.024235 3.058684 -0.005669 0.000098 0.000304
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 64.9 date: Sat Apr 26 16:14:14 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 65.1
Time prior to 1st pass: 65.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474726847 -8.58D+02 4.63D-05 8.02D-05 65.5
d= 0,ls=0.0,diis 2 -618.1474837849 -1.11D-05 1.18D-05 1.65D-06 66.1
d= 0,ls=0.0,diis 3 -618.1474839528 -1.68D-07 5.66D-06 3.42D-07 66.6
Total DFT energy = -618.147483952781
One electron energy = -1322.596384577628
Coulomb energy = 518.051935461385
Exchange-Corr. energy = -53.358121714880
Nuclear repulsion energy = 239.755086878341
Numeric. integr. density = 50.000006865554
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000012 0.000024 -0.000004
2 C -0.236205 -0.517682 0.422266 -0.000007 -0.000758 -0.000267
3 Cl 0.940871 2.062373 -1.682108 0.000008 -0.000070 0.000280
4 C 0.783949 0.034235 3.058684 -0.000144 0.005765 -0.000021
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 67.4 date: Sat Apr 26 16:14:17 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 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 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474721906 -8.58D+02 4.62D-05 8.00D-05 68.1
d= 0,ls=0.0,diis 2 -618.1474832907 -1.11D-05 1.19D-05 1.63D-06 68.6
d= 0,ls=0.0,diis 3 -618.1474834523 -1.62D-07 5.92D-06 3.29D-07 69.1
Total DFT energy = -618.147483452270
One electron energy = -1322.620369682966
Coulomb energy = 518.063724492975
Exchange-Corr. energy = -53.358290950558
Nuclear repulsion energy = 239.767452688278
Numeric. integr. density = 50.000004755122
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000004 -0.000026 0.000017
2 C -0.236205 -0.517682 0.422266 0.000032 0.000746 0.000271
3 Cl 0.940871 2.062373 -1.682108 -0.000014 0.000102 -0.000283
4 C 0.783949 0.014235 3.058684 0.000058 -0.005758 0.000073
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 69.9 date: Sat Apr 26 16:14:19 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 70.0
Time prior to 1st pass: 70.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474746329 -8.58D+02 5.57D-05 8.23D-05 70.5
d= 0,ls=0.0,diis 2 -618.1474853437 -1.07D-05 1.70D-05 5.09D-06 71.1
d= 0,ls=0.0,diis 3 -618.1474852040 1.40D-07 8.76D-06 6.47D-06 71.6
Total DFT energy = -618.147485203959
One electron energy = -1322.432553768429
Coulomb energy = 517.970236930592
Exchange-Corr. energy = -53.357890787897
Nuclear repulsion energy = 239.672722421775
Numeric. integr. density = 49.999986559215
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000079 -0.000030 0.000010
2 C -0.236205 -0.517682 0.422266 -0.000372 -0.000244 -0.001599
3 Cl 0.940871 2.062373 -1.682108 -0.000002 0.000119 -0.000268
4 C 0.783949 0.024235 3.068684 -0.000340 -0.000083 0.004658
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 72.3 date: Sat Apr 26 16:14:22 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 72.5
Time prior to 1st pass: 72.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474731288 -8.58D+02 5.56D-05 8.29D-05 73.0
d= 0,ls=0.0,diis 2 -618.1474838955 -1.08D-05 1.40D-05 5.15D-06 73.5
d= 0,ls=0.0,diis 3 -618.1474837598 1.36D-07 8.58D-06 6.44D-06 74.1
Total DFT energy = -618.147483759843
One electron energy = -1322.785035863394
Coulomb energy = 518.145846069914
Exchange-Corr. energy = -53.358520812015
Nuclear repulsion energy = 239.850226845652
Numeric. integr. density = 49.999982765187
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000111 0.000014 0.000033
2 C -0.236205 -0.517682 0.422266 0.000357 0.000250 0.001625
3 Cl 0.940871 2.062373 -1.682108 -0.000003 -0.000087 0.000259
4 C 0.783949 0.024235 3.048684 0.000317 0.000013 -0.004713
5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 74.8 date: Sat Apr 26 16:14:24 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 75.0
Time prior to 1st pass: 75.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474706653 -8.58D+02 5.22D-05 8.08D-05 75.5
d= 0,ls=0.0,diis 2 -618.1474815699 -1.09D-05 1.53D-05 1.93D-06 76.0
d= 0,ls=0.0,diis 3 -618.1474816860 -1.16D-07 7.53D-06 9.77D-07 76.6
Total DFT energy = -618.147481686015
One electron energy = -1322.556211565902
Coulomb energy = 518.031883219671
Exchange-Corr. energy = -53.358063483977
Nuclear repulsion energy = 239.734910144193
Numeric. integr. density = 49.999993681953
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000199 0.000333 0.000115
2 C -0.236205 -0.517682 0.422266 -0.000924 0.000368 0.000115
3 Cl 0.940871 2.062373 -1.682108 0.000019 -0.000104 0.000009
4 C 0.783949 0.024235 3.058684 0.000051 -0.000122 -0.000026
5 C 0.793898 -2.991449 -0.638476 0.005807 0.000291 0.000123
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 77.4 date: Sat Apr 26 16:14:27 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 77.6
Time prior to 1st pass: 77.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474711204 -8.58D+02 5.20D-05 8.04D-05 78.0
d= 0,ls=0.0,diis 2 -618.1474820468 -1.09D-05 1.18D-05 1.87D-06 78.6
d= 0,ls=0.0,diis 3 -618.1474821656 -1.19D-07 5.87D-06 9.36D-07 79.1
Total DFT energy = -618.147482165620
One electron energy = -1322.660586216093
Coulomb energy = 518.083799197538
Exchange-Corr. energy = -53.358347531549
Nuclear repulsion energy = 239.787652384484
Numeric. integr. density = 49.999994841149
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000195 -0.000331 -0.000155
2 C -0.236205 -0.517682 0.422266 0.000910 -0.000369 -0.000069
3 Cl 0.940871 2.062373 -1.682108 -0.000008 0.000128 -0.000005
4 C 0.783949 0.024235 3.058684 -0.000068 0.000067 0.000020
5 C 0.773898 -2.991449 -0.638476 -0.005667 -0.000287 -0.000182
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 79.8 date: Sat Apr 26 16:14:29 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 80.0
Time prior to 1st pass: 80.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474772397 -8.58D+02 5.18D-05 8.21D-05 80.5
d= 0,ls=0.0,diis 2 -618.1474880564 -1.08D-05 1.31D-05 4.87D-06 81.0
d= 0,ls=0.0,diis 3 -618.1474879343 1.22D-07 8.51D-06 6.05D-06 81.6
Total DFT energy = -618.147487934300
One electron energy = -1322.779016295004
Coulomb energy = 518.142876775567
Exchange-Corr. energy = -53.358502433352
Nuclear repulsion energy = 239.847154018490
Numeric. integr. density = 50.000005491067
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000103 -0.000009 -0.000022
2 C -0.236205 -0.517682 0.422266 0.000362 -0.001480 -0.000376
3 Cl 0.940871 2.062373 -1.682108 0.000002 -0.000328 0.000040
4 C 0.783949 0.024235 3.058684 0.000014 -0.000083 -0.000140
5 C 0.783898 -2.981449 -0.638476 0.000269 0.004743 -0.000225
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 82.4 date: Sat Apr 26 16:14:32 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 82.6
Time prior to 1st pass: 82.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474773997 -8.58D+02 5.27D-05 8.18D-05 83.0
d= 0,ls=0.0,diis 2 -618.1474881829 -1.08D-05 1.71D-05 4.83D-06 83.6
d= 0,ls=0.0,diis 3 -618.1474880600 1.23D-07 8.55D-06 6.08D-06 84.1
Total DFT energy = -618.147488060024
One electron energy = -1322.438524069978
Coulomb energy = 517.973184390559
Exchange-Corr. energy = -53.357913094996
Nuclear repulsion energy = 239.675764714391
Numeric. integr. density = 50.000004888430
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000072 -0.000017 0.000031
2 C -0.236205 -0.517682 0.422266 -0.000350 0.001483 0.000410
3 Cl 0.940871 2.062373 -1.682108 -0.000005 0.000337 -0.000064
4 C 0.783949 0.024235 3.058684 -0.000014 0.000042 0.000099
5 C 0.783898 -3.001449 -0.638476 -0.000324 -0.004748 0.000273
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 84.9 date: Sat Apr 26 16:14:34 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 85.1
Time prior to 1st pass: 85.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474676025 -8.58D+02 4.90D-05 8.06D-05 85.5
d= 0,ls=0.0,diis 2 -618.1474786606 -1.11D-05 1.27D-05 1.89D-06 86.1
d= 0,ls=0.0,diis 3 -618.1474787922 -1.32D-07 6.51D-06 8.69D-07 86.7
Total DFT energy = -618.147478792179
One electron energy = -1322.655572791687
Coulomb energy = 518.081267775336
Exchange-Corr. energy = -53.358354981357
Nuclear repulsion energy = 239.785181205529
Numeric. integr. density = 49.999977181819
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000033 -0.000006 0.000024
2 C -0.236205 -0.517682 0.422266 0.000102 -0.000415 -0.000867
3 Cl 0.940871 2.062373 -1.682108 -0.000008 0.000234 -0.000027
4 C 0.783949 0.024235 3.058684 0.000090 -0.000341 -0.000187
5 C 0.783898 -2.991449 -0.628476 0.000109 -0.000261 0.005651
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 87.4 date: Sat Apr 26 16:14:37 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 87.6
Time prior to 1st pass: 87.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474705742 -8.58D+02 5.00D-05 8.09D-05 88.1
d= 0,ls=0.0,diis 2 -618.1474816028 -1.10D-05 1.28D-05 1.94D-06 88.7
d= 0,ls=0.0,diis 3 -618.1474817379 -1.35D-07 7.28D-06 9.10D-07 89.2
Total DFT energy = -618.147481737863
One electron energy = -1322.561229371427
Coulomb energy = 518.034412730573
Exchange-Corr. energy = -53.358053970386
Nuclear repulsion energy = 239.737388873377
Numeric. integr. density = 49.999994623071
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000040 0.000017 -0.000012
2 C -0.236205 -0.517682 0.422266 -0.000062 0.000417 0.000902
3 Cl 0.940871 2.062373 -1.682108 0.000012 -0.000218 0.000001
4 C 0.783949 0.024235 3.058684 -0.000112 0.000301 0.000160
5 C 0.783898 -2.991449 -0.648476 -0.000212 0.000223 -0.005734
6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 89.9 date: Sat Apr 26 16:14:39 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 90.1
Time prior to 1st pass: 90.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475112892 -8.58D+02 2.37D-05 1.30D-05 90.5
d= 0,ls=0.0,diis 2 -618.1475128454 -1.56D-06 9.54D-06 7.27D-07 91.1
d= 0,ls=0.0,diis 3 -618.1475128500 -4.64D-09 5.36D-06 7.47D-07 91.6
Total DFT energy = -618.147512850000
One electron energy = -1322.639057395911
Coulomb energy = 518.072226541870
Exchange-Corr. energy = -53.358768947335
Nuclear repulsion energy = 239.778086951376
Numeric. integr. density = 50.000035297858
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000707 0.000742 0.000281
2 C -0.236205 -0.517682 0.422266 -0.000192 0.000292 0.000121
3 Cl 0.940871 2.062373 -1.682108 0.000020 0.000016 -0.000017
4 C 0.783949 0.024235 3.058684 0.000018 -0.000004 -0.000018
5 C 0.783898 -2.991449 -0.638476 -0.000062 -0.000006 -0.000020
6 H -3.800695 1.396208 1.015604 0.000847 -0.000844 -0.000302
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 92.4 date: Sat Apr 26 16:14:42 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 92.6
Time prior to 1st pass: 92.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475011528 -8.58D+02 2.34D-05 1.29D-05 93.1
d= 0,ls=0.0,diis 2 -618.1475027096 -1.56D-06 7.06D-06 7.36D-07 93.6
d= 0,ls=0.0,diis 3 -618.1475027103 -7.39D-10 4.59D-06 7.60D-07 94.1
Total DFT energy = -618.147502710325
One electron energy = -1322.578092327223
Coulomb energy = 518.043653101193
Exchange-Corr. energy = -53.357641978709
Nuclear repulsion energy = 239.744578494415
Numeric. integr. density = 49.999975636956
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000766 -0.000755 -0.000271
2 C -0.236205 -0.517682 0.422266 0.000080 -0.000308 -0.000126
3 Cl 0.940871 2.062373 -1.682108 -0.000009 0.000014 -0.000000
4 C 0.783949 0.024235 3.058684 -0.000002 -0.000015 -0.000014
5 C 0.783898 -2.991449 -0.638476 0.000073 0.000010 0.000003
6 H -3.820695 1.396208 1.015604 -0.000850 0.000849 0.000309
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 95.0 date: Sat Apr 26 16:14:44 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 95.2
Time prior to 1st pass: 95.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474933674 -8.58D+02 2.30D-05 3.32D-05 95.7
d= 0,ls=0.0,diis 2 -618.1474966994 -3.33D-06 9.45D-06 3.67D-06 96.3
d= 0,ls=0.0,diis 3 -618.1474968500 -1.51D-07 6.53D-06 2.44D-06 96.8
Total DFT energy = -618.147496850012
One electron energy = -1322.579276222079
Coulomb energy = 518.044119627960
Exchange-Corr. energy = -53.356763304271
Nuclear repulsion energy = 239.744423048379
Numeric. integr. density = 49.999998468633
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000769 -0.002523 -0.000764
2 C -0.236205 -0.517682 0.422266 0.000002 -0.000079 -0.000042
3 Cl 0.940871 2.062373 -1.682108 -0.000002 0.000030 -0.000009
4 C 0.783949 0.024235 3.058684 -0.000006 0.000012 -0.000002
5 C 0.783898 -2.991449 -0.638476 0.000004 0.000025 0.000013
6 H -3.810695 1.406208 1.015604 -0.000835 0.002741 0.000839
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 97.6 date: Sat Apr 26 16:14:47 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 97.7
Time prior to 1st pass: 97.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474997992 -8.58D+02 2.38D-05 3.36D-05 98.2
d= 0,ls=0.0,diis 2 -618.1475031552 -3.36D-06 1.13D-05 3.74D-06 98.6
d= 0,ls=0.0,diis 3 -618.1475033154 -1.60D-07 6.56D-06 2.45D-06 99.2
Total DFT energy = -618.147503315381
One electron energy = -1322.638006241248
Coulomb energy = 518.071825713880
Exchange-Corr. energy = -53.359664534375
Nuclear repulsion energy = 239.778341746362
Numeric. integr. density = 50.000037703130
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000787 0.002589 0.000790
2 C -0.236205 -0.517682 0.422266 -0.000021 0.000024 0.000064
3 Cl 0.940871 2.062373 -1.682108 0.000008 0.000002 -0.000011
4 C 0.783949 0.024235 3.058684 -0.000004 -0.000023 -0.000041
5 C 0.783898 -2.991449 -0.638476 -0.000013 0.000010 -0.000015
6 H -3.810695 1.386208 1.015604 0.000863 -0.002796 -0.000872
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 99.9 date: Sat Apr 26 16:14:49 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 100.1
Time prior to 1st pass: 100.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475017943 -8.58D+02 2.28D-05 1.28D-05 100.6
d= 0,ls=0.0,diis 2 -618.1475034150 -1.62D-06 7.52D-06 5.81D-07 101.1
d= 0,ls=0.0,diis 3 -618.1475034194 -4.38D-09 4.66D-06 5.88D-07 101.6
Total DFT energy = -618.147503419377
One electron energy = -1322.595534991746
Coulomb energy = 518.052065711283
Exchange-Corr. energy = -53.357703254857
Nuclear repulsion energy = 239.753669115942
Numeric. integr. density = 49.999977588337
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000284 -0.000794 -0.000774
2 C -0.236205 -0.517682 0.422266 0.000007 0.000027 0.000005
3 Cl 0.940871 2.062373 -1.682108 -0.000004 0.000011 -0.000012
4 C 0.783949 0.024235 3.058684 -0.000005 -0.000011 -0.000008
5 C 0.783898 -2.991449 -0.638476 0.000019 -0.000003 -0.000001
6 H -3.810695 1.396208 1.025604 -0.000308 0.000868 0.000794
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 102.4 date: Sat Apr 26 16:14:52 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 102.6
Time prior to 1st pass: 102.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475055028 -8.58D+02 2.29D-05 1.28D-05 103.1
d= 0,ls=0.0,diis 2 -618.1475071286 -1.63D-06 7.97D-06 5.78D-07 103.6
d= 0,ls=0.0,diis 3 -618.1475071339 -5.30D-09 4.12D-06 5.81D-07 104.1
Total DFT energy = -618.147507133912
One electron energy = -1322.621530110381
Coulomb energy = 518.063774918903
Exchange-Corr. energy = -53.358703920656
Nuclear repulsion energy = 239.768951978222
Numeric. integr. density = 49.999997039570
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000276 0.000793 0.000767
2 C -0.236205 -0.517682 0.422266 -0.000011 -0.000013 0.000037
3 Cl 0.940871 2.062373 -1.682108 0.000005 0.000005 -0.000010
4 C 0.783949 0.024235 3.058684 0.000002 -0.000007 -0.000013
5 C 0.783898 -2.991449 -0.638476 -0.000014 -0.000011 -0.000004
6 H -3.810695 1.396208 1.005604 0.000314 -0.000863 -0.000787
7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 105.0 date: Sat Apr 26 16:14:54 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 105.2
Time prior to 1st pass: 105.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475065377 -8.58D+02 1.86D-05 1.33D-05 105.7
d= 0,ls=0.0,diis 2 -618.1475081302 -1.59D-06 7.29D-06 7.96D-07 106.2
d= 0,ls=0.0,diis 3 -618.1475081357 -5.57D-09 3.30D-06 7.90D-07 106.8
Total DFT energy = -618.147508135746
One electron energy = -1322.638728815291
Coulomb energy = 518.072543482346
Exchange-Corr. energy = -53.358827422255
Nuclear repulsion energy = 239.777504619454
Numeric. integr. density = 50.000006610962
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000818 -0.000656 0.000543
2 C -0.236205 -0.517682 0.422266 -0.000112 -0.000239 0.000192
3 Cl 0.940871 2.062373 -1.682108 -0.000062 -0.000014 0.000023
4 C 0.783949 0.024235 3.058684 0.000003 -0.000021 -0.000011
5 C 0.783898 -2.991449 -0.638476 -0.000000 0.000007 -0.000005
6 H -3.810695 1.396208 1.015604 0.000037 0.000070 -0.000076
7 H -3.870248 -1.901301 1.550733 0.000894 0.000743 -0.000614
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 107.6 date: Sat Apr 26 16:14:57 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 107.8
Time prior to 1st pass: 107.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475065638 -8.58D+02 2.00D-05 1.33D-05 108.3
d= 0,ls=0.0,diis 2 -618.1475081489 -1.59D-06 7.18D-06 8.03D-07 108.9
d= 0,ls=0.0,diis 3 -618.1475081540 -5.07D-09 3.63D-06 7.98D-07 109.4
Total DFT energy = -618.147508153983
One electron energy = -1322.578431512076
Coulomb energy = 518.043345329202
Exchange-Corr. energy = -53.357584762724
Nuclear repulsion energy = 239.745162791615
Numeric. integr. density = 50.000007282344
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000817 0.000644 -0.000535
2 C -0.236205 -0.517682 0.422266 0.000136 0.000243 -0.000166
3 Cl 0.940871 2.062373 -1.682108 0.000053 0.000033 -0.000034
4 C 0.783949 0.024235 3.058684 -0.000026 -0.000012 -0.000021
5 C 0.783898 -2.991449 -0.638476 -0.000023 0.000007 0.000003
6 H -3.810695 1.396208 1.015604 -0.000040 -0.000064 0.000080
7 H -3.890248 -1.901301 1.550733 -0.000889 -0.000738 0.000605
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 110.2 date: Sat Apr 26 16:14:59 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 110.4
Time prior to 1st pass: 110.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474998022 -8.58D+02 2.64D-05 2.48D-05 110.8
d= 0,ls=0.0,diis 2 -618.1475024666 -2.66D-06 8.56D-06 2.41D-06 111.4
d= 0,ls=0.0,diis 3 -618.1475025575 -9.09D-08 4.95D-06 1.69D-06 112.0
Total DFT energy = -618.147502557464
One electron energy = -1322.635039650770
Coulomb energy = 518.070757955442
Exchange-Corr. energy = -53.359378487653
Nuclear repulsion energy = 239.776157625517
Numeric. integr. density = 50.000006828053
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000644 -0.001814 0.001109
2 C -0.236205 -0.517682 0.422266 -0.000046 -0.000019 -0.000007
3 Cl 0.940871 2.062373 -1.682108 0.000004 0.000021 -0.000006
4 C 0.783949 0.024235 3.058684 0.000007 -0.000009 0.000003
5 C 0.783898 -2.991449 -0.638476 -0.000006 0.000005 0.000011
6 H -3.810695 1.396208 1.015604 -0.000109 -0.000199 0.000171
7 H -3.880248 -1.891301 1.550733 0.000755 0.001963 -0.001245
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 112.8 date: Sat Apr 26 16:15:02 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 113.0
Time prior to 1st pass: 113.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475000038 -8.58D+02 2.35D-05 2.47D-05 113.5
d= 0,ls=0.0,diis 2 -618.1475026589 -2.66D-06 9.41D-06 2.38D-06 114.1
d= 0,ls=0.0,diis 3 -618.1475027455 -8.66D-08 4.31D-06 1.69D-06 114.6
Total DFT energy = -618.147502745512
One electron energy = -1322.582167615400
Coulomb energy = 518.045153116180
Exchange-Corr. energy = -53.357041688658
Nuclear repulsion energy = 239.746553442367
Numeric. integr. density = 50.000006002503
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000664 0.001782 -0.001054
2 C -0.236205 -0.517682 0.422266 -0.000007 0.000035 -0.000000
3 Cl 0.940871 2.062373 -1.682108 0.000014 -0.000007 0.000002
4 C 0.783949 0.024235 3.058684 0.000010 -0.000017 -0.000001
5 C 0.783898 -2.991449 -0.638476 -0.000002 0.000002 -0.000002
6 H -3.810695 1.396208 1.015604 0.000104 0.000195 -0.000165
7 H -3.880248 -1.911301 1.550733 -0.000733 -0.001933 0.001186
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 115.4 date: Sat Apr 26 16:15:05 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 115.6
Time prior to 1st pass: 115.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475029029 -8.58D+02 2.34D-05 1.95D-05 116.0
d= 0,ls=0.0,diis 2 -618.1475051189 -2.22D-06 8.76D-06 1.61D-06 116.6
d= 0,ls=0.0,diis 3 -618.1475051659 -4.70D-08 4.03D-06 1.25D-06 117.1
Total DFT energy = -618.147505165855
One electron energy = -1322.587113694010
Coulomb energy = 518.047611276635
Exchange-Corr. energy = -53.357265320866
Nuclear repulsion energy = 239.749262572386
Numeric. integr. density = 50.000005308815
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000545 0.001057 -0.001355
2 C -0.236205 -0.517682 0.422266 -0.000010 0.000017 -0.000015
3 Cl 0.940871 2.062373 -1.682108 0.000013 0.000002 0.000009
4 C 0.783949 0.024235 3.058684 -0.000005 -0.000014 -0.000010
5 C 0.783898 -2.991449 -0.638476 0.000011 -0.000008 -0.000003
6 H -3.810695 1.396208 1.015604 -0.000062 -0.000065 0.000072
7 H -3.880248 -1.901301 1.560733 -0.000600 -0.001193 0.001444
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 118.0 date: Sat Apr 26 16:15:07 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 118.1
Time prior to 1st pass: 118.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474982958 -8.58D+02 2.58D-05 1.96D-05 118.6
d= 0,ls=0.0,diis 2 -618.1475005179 -2.22D-06 8.31D-06 1.62D-06 119.3
d= 0,ls=0.0,diis 3 -618.1475005652 -4.73D-08 4.23D-06 1.25D-06 119.7
Total DFT energy = -618.147500565198
One electron energy = -1322.630029988554
Coulomb energy = 518.068267351811
Exchange-Corr. energy = -53.359148208752
Nuclear repulsion energy = 239.773410280298
Numeric. integr. density = 49.999981755592
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000535 -0.001093 0.001362
2 C -0.236205 -0.517682 0.422266 -0.000020 -0.000052 -0.000007
3 Cl 0.940871 2.062373 -1.682108 -0.000001 0.000017 -0.000019
4 C 0.783949 0.024235 3.058684 -0.000004 0.000008 -0.000003
5 C 0.783898 -2.991449 -0.638476 -0.000010 0.000006 0.000001
6 H -3.810695 1.396208 1.015604 0.000055 0.000082 -0.000071
7 H -3.880248 -1.901301 1.540733 0.000618 0.001223 -0.001460
8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 120.4 date: Sat Apr 26 16:15:10 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 120.6
Time prior to 1st pass: 120.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475010210 -8.58D+02 2.32D-05 1.29D-05 121.1
d= 0,ls=0.0,diis 2 -618.1475025817 -1.56D-06 9.65D-06 7.28D-07 121.7
d= 0,ls=0.0,diis 3 -618.1475025878 -6.14D-09 5.60D-06 7.45D-07 122.1
Total DFT energy = -618.147502587840
One electron energy = -1322.639043186805
Coulomb energy = 518.072218624655
Exchange-Corr. energy = -53.358763253013
Nuclear repulsion energy = 239.778085227323
Numeric. integr. density = 49.999974994379
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000739 -0.000114 -0.000770
2 C -0.236205 -0.517682 0.422266 -0.000146 -0.000044 -0.000306
3 Cl 0.940871 2.062373 -1.682108 0.000018 0.000016 -0.000013
4 C 0.783949 0.024235 3.058684 -0.000073 -0.000014 0.000002
5 C 0.783898 -2.991449 -0.638476 0.000012 -0.000012 -0.000016
6 H -3.810695 1.396208 1.015604 0.000041 0.000007 0.000104
7 H -3.880248 -1.901301 1.550733 0.000054 0.000028 0.000100
8 H -3.800485 -0.714739 -1.572031 0.000833 0.000128 0.000898
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 122.9 date: Sat Apr 26 16:15:12 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 123.1
Time prior to 1st pass: 123.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475125543 -8.58D+02 2.26D-05 1.29D-05 123.5
d= 0,ls=0.0,diis 2 -618.1475141131 -1.56D-06 6.69D-06 7.32D-07 124.1
d= 0,ls=0.0,diis 3 -618.1475141141 -9.32D-10 4.47D-06 7.50D-07 124.6
Total DFT energy = -618.147514114058
One electron energy = -1322.578110535761
Coulomb energy = 518.043664709936
Exchange-Corr. energy = -53.357648488784
Nuclear repulsion energy = 239.744580200550
Numeric. integr. density = 50.000042593762
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000783 0.000113 0.000776
2 C -0.236205 -0.517682 0.422266 0.000118 0.000035 0.000350
3 Cl 0.940871 2.062373 -1.682108 -0.000008 0.000011 -0.000007
4 C 0.783949 0.024235 3.058684 0.000074 -0.000008 -0.000024
5 C 0.783898 -2.991449 -0.638476 -0.000022 0.000031 0.000004
6 H -3.810695 1.396208 1.015604 -0.000052 0.000003 -0.000104
7 H -3.880248 -1.901301 1.550733 -0.000048 -0.000031 -0.000109
8 H -3.820485 -0.714739 -1.572031 -0.000840 -0.000137 -0.000901
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 125.4 date: Sat Apr 26 16:15:15 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 125.5
Time prior to 1st pass: 125.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475029095 -8.58D+02 2.21D-05 1.01D-05 126.0
d= 0,ls=0.0,diis 2 -618.1475043147 -1.41D-06 6.91D-06 1.67D-07 126.4
d= 0,ls=0.0,diis 3 -618.1475043209 -6.21D-09 3.22D-06 1.64D-07 127.0
Total DFT energy = -618.147504320912
One electron energy = -1322.615411799067
Coulomb energy = 518.060932559358
Exchange-Corr. energy = -53.358406679542
Nuclear repulsion energy = 239.765381598340
Numeric. integr. density = 49.999975538154
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000111 -0.000536 -0.000367
2 C -0.236205 -0.517682 0.422266 0.000008 -0.000013 0.000051
3 Cl 0.940871 2.062373 -1.682108 0.000002 0.000015 -0.000012
4 C 0.783949 0.024235 3.058684 0.000001 -0.000020 -0.000013
5 C 0.783898 -2.991449 -0.638476 -0.000003 -0.000001 0.000002
6 H -3.810695 1.396208 1.015604 -0.000098 -0.000025 -0.000268
7 H -3.880248 -1.901301 1.550733 0.000072 0.000033 0.000213
8 H -3.810485 -0.704739 -1.572031 0.000134 0.000524 0.000393
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 127.8 date: Sat Apr 26 16:15:17 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 128.0
Time prior to 1st pass: 128.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475055010 -8.58D+02 2.17D-05 1.01D-05 128.4
d= 0,ls=0.0,diis 2 -618.1475068996 -1.40D-06 9.40D-06 1.68D-07 129.0
d= 0,ls=0.0,diis 3 -618.1475069058 -6.21D-09 3.86D-06 1.67D-07 129.6
Total DFT energy = -618.147506905774
One electron energy = -1322.601627071126
Coulomb energy = 518.054897272418
Exchange-Corr. energy = -53.357997860558
Nuclear repulsion energy = 239.757220753492
Numeric. integr. density = 49.999989834397
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000134 0.000528 0.000394
2 C -0.236205 -0.517682 0.422266 -0.000007 0.000013 -0.000031
3 Cl 0.940871 2.062373 -1.682108 -0.000004 0.000017 -0.000001
4 C 0.783949 0.024235 3.058684 0.000017 -0.000013 0.000000
5 C 0.783898 -2.991449 -0.638476 -0.000002 0.000004 -0.000002
6 H -3.810695 1.396208 1.015604 0.000107 0.000043 0.000273
7 H -3.880248 -1.901301 1.550733 -0.000096 -0.000044 -0.000219
8 H -3.810485 -0.724739 -1.572031 -0.000134 -0.000532 -0.000414
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 130.3 date: Sat Apr 26 16:15:20 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 130.5
Time prior to 1st pass: 130.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474923683 -8.58D+02 2.51D-05 3.64D-05 131.0
d= 0,ls=0.0,diis 2 -618.1474959442 -3.58D-06 1.11D-05 4.18D-06 131.5
d= 0,ls=0.0,diis 3 -618.1474961285 -1.84D-07 6.89D-06 2.68D-06 132.0
Total DFT energy = -618.147496128513
One electron energy = -1322.640139629971
Coulomb energy = 518.072844826995
Exchange-Corr. energy = -53.359743333121
Nuclear repulsion energy = 239.779542007584
Numeric. integr. density = 50.000003775853
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000830 -0.000379 -0.002836
2 C -0.236205 -0.517682 0.422266 -0.000014 0.000044 0.000087
3 Cl 0.940871 2.062373 -1.682108 0.000010 0.000011 0.000002
4 C 0.783949 0.024235 3.058684 -0.000018 -0.000027 -0.000020
5 C 0.783898 -2.991449 -0.638476 -0.000005 0.000009 -0.000029
6 H -3.810695 1.396208 1.015604 -0.000023 -0.000010 -0.000077
7 H -3.880248 -1.901301 1.550733 -0.000049 -0.000025 -0.000160
8 H -3.810485 -0.714739 -1.562031 0.000914 0.000410 0.003060
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 132.8 date: Sat Apr 26 16:15:22 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 133.0
Time prior to 1st pass: 133.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474877818 -8.58D+02 2.31D-05 3.59D-05 133.4
d= 0,ls=0.0,diis 2 -618.1474913370 -3.56D-06 9.18D-06 4.07D-06 134.0
d= 0,ls=0.0,diis 3 -618.1474915118 -1.75D-07 6.80D-06 2.66D-06 134.5
Total DFT energy = -618.147491511810
One electron energy = -1322.577167321155
Coulomb energy = 518.043116144043
Exchange-Corr. energy = -53.356681883953
Nuclear repulsion energy = 239.743241549255
Numeric. integr. density = 49.999974425247
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000808 0.000349 0.002752
2 C -0.236205 -0.517682 0.422266 0.000001 0.000023 0.000053
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000014 -0.000023
4 C 0.783949 0.024235 3.058684 -0.000002 -0.000012 -0.000018
5 C 0.783898 -2.991449 -0.638476 0.000003 -0.000008 -0.000018
6 H -3.810695 1.396208 1.015604 0.000024 0.000017 0.000103
7 H -3.880248 -1.901301 1.550733 0.000054 0.000026 0.000168
8 H -3.810485 -0.714739 -1.582031 -0.000873 -0.000393 -0.002990
9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 135.4 date: Sat Apr 26 16:15:25 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 135.5
Time prior to 1st pass: 135.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475107758 -8.58D+02 2.27D-05 1.26D-05 136.0
d= 0,ls=0.0,diis 2 -618.1475123846 -1.61D-06 7.33D-06 5.42D-07 136.5
d= 0,ls=0.0,diis 3 -618.1475123905 -5.81D-09 3.83D-06 5.28D-07 137.0
Total DFT energy = -618.147512390455
One electron energy = -1322.614798287006
Coulomb energy = 518.060584981765
Exchange-Corr. energy = -53.358693407681
Nuclear repulsion energy = 239.765394322468
Numeric. integr. density = 50.000031669153
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000017 -0.000004 0.000000
2 C -0.236205 -0.517682 0.422266 0.000019 -0.000167 -0.000042
3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000015 -0.000008
4 C 0.783949 0.024235 3.058684 -0.000785 0.000790 0.000263
5 C 0.783898 -2.991449 -0.638476 -0.000007 0.000022 -0.000005
6 H -3.810695 1.396208 1.015604 -0.000004 0.000003 -0.000010
7 H -3.880248 -1.901301 1.550733 0.000005 -0.000009 -0.000002
8 H -3.810485 -0.714739 -1.572031 -0.000000 -0.000006 0.000000
9 H 0.124307 1.840158 3.755337 0.000807 -0.000856 -0.000278
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 137.8 date: Sat Apr 26 16:15:27 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 138.0
Time prior to 1st pass: 138.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475018086 -8.58D+02 2.22D-05 1.27D-05 138.4
d= 0,ls=0.0,diis 2 -618.1475034141 -1.61D-06 7.16D-06 5.38D-07 139.0
d= 0,ls=0.0,diis 3 -618.1475034225 -8.41D-09 4.45D-06 5.26D-07 139.6
Total DFT energy = -618.147503422535
One electron energy = -1322.602275268017
Coulomb energy = 518.055265829029
Exchange-Corr. energy = -53.357717417669
Nuclear repulsion energy = 239.757223434123
Numeric. integr. density = 49.999978329775
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000002 0.000005 0.000002
2 C -0.236205 -0.517682 0.422266 -0.000037 0.000072 -0.000002
3 Cl 0.940871 2.062373 -1.682108 0.000008 0.000017 -0.000009
4 C 0.783949 0.024235 3.058684 0.000784 -0.000784 -0.000286
5 C 0.783898 -2.991449 -0.638476 -0.000004 0.000007 0.000015
6 H -3.810695 1.396208 1.015604 0.000001 0.000009 0.000003
7 H -3.880248 -1.901301 1.550733 0.000002 -0.000006 -0.000003
8 H -3.810485 -0.714739 -1.572031 0.000004 -0.000017 -0.000003
9 H 0.104307 1.840158 3.755337 -0.000808 0.000858 0.000296
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 140.3 date: Sat Apr 26 16:15:30 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 140.5
Time prior to 1st pass: 140.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474952533 -8.58D+02 2.24D-05 3.34D-05 141.0
d= 0,ls=0.0,diis 2 -618.1474985890 -3.34D-06 9.56D-06 3.72D-06 141.4
d= 0,ls=0.0,diis 3 -618.1474987402 -1.51D-07 6.64D-06 2.48D-06 142.0
Total DFT energy = -618.147498740181
One electron energy = -1322.576521786018
Coulomb energy = 518.042785569547
Exchange-Corr. energy = -53.356754814422
Nuclear repulsion energy = 239.742992290712
Numeric. integr. density = 50.000007353834
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000006 -0.000010 -0.000002
2 C -0.236205 -0.517682 0.422266 0.000029 -0.000049 0.000002
3 Cl 0.940871 2.062373 -1.682108 -0.000002 0.000022 -0.000007
4 C 0.783949 0.024235 3.058684 0.000747 -0.002532 -0.000780
5 C 0.783898 -2.991449 -0.638476 -0.000020 0.000010 -0.000016
6 H -3.810695 1.396208 1.015604 -0.000006 0.000011 0.000003
7 H -3.880248 -1.901301 1.550733 0.000001 -0.000001 0.000003
8 H -3.810485 -0.714739 -1.572031 0.000001 -0.000001 0.000006
9 H 0.114307 1.850158 3.755337 -0.000840 0.002728 0.000846
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 142.8 date: Sat Apr 26 16:15:32 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 143.1
Time prior to 1st pass: 143.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474957539 -8.58D+02 2.30D-05 3.38D-05 143.5
d= 0,ls=0.0,diis 2 -618.1474991119 -3.36D-06 1.07D-05 3.79D-06 144.0
d= 0,ls=0.0,diis 3 -618.1474992719 -1.60D-07 6.78D-06 2.49D-06 144.6
Total DFT energy = -618.147499271855
One electron energy = -1322.640768927913
Coulomb energy = 518.073164367600
Exchange-Corr. energy = -53.359672044489
Nuclear repulsion energy = 239.779777332947
Numeric. integr. density = 50.000014184798
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000037 -0.000016 -0.000003
2 C -0.236205 -0.517682 0.422266 -0.000107 0.000093 0.000060
3 Cl 0.940871 2.062373 -1.682108 0.000006 0.000001 -0.000015
4 C 0.783949 0.024235 3.058684 -0.000787 0.002573 0.000784
5 C 0.783898 -2.991449 -0.638476 0.000033 0.000005 0.000009
6 H -3.810695 1.396208 1.015604 0.000012 -0.000003 -0.000000
7 H -3.880248 -1.901301 1.550733 0.000013 -0.000001 -0.000009
8 H -3.810485 -0.714739 -1.572031 0.000007 -0.000011 -0.000006
9 H 0.114307 1.830158 3.755337 0.000863 -0.002798 -0.000871
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 145.4 date: Sat Apr 26 16:15:35 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 145.6
Time prior to 1st pass: 145.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475088142 -8.58D+02 2.39D-05 1.29D-05 146.0
d= 0,ls=0.0,diis 2 -618.1475103823 -1.57D-06 7.12D-06 7.19D-07 146.7
d= 0,ls=0.0,diis 3 -618.1475103838 -1.47D-09 4.65D-06 7.39D-07 147.1
Total DFT energy = -618.147510383806
One electron energy = -1322.578667284590
Coulomb energy = 518.043964191131
Exchange-Corr. energy = -53.357654583885
Nuclear repulsion energy = 239.744847293538
Numeric. integr. density = 50.000020405108
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000048 -0.000004 0.000023
2 C -0.236205 -0.517682 0.422266 0.000023 -0.000296 -0.000144
3 Cl 0.940871 2.062373 -1.682108 0.000006 0.000012 0.000004
4 C 0.783949 0.024235 3.058684 0.000293 -0.000751 -0.000767
5 C 0.783898 -2.991449 -0.638476 -0.000021 0.000002 -0.000070
6 H -3.810695 1.396208 1.015604 -0.000001 0.000010 0.000009
7 H -3.880248 -1.901301 1.550733 0.000009 0.000004 0.000003
8 H -3.810485 -0.714739 -1.572031 0.000007 0.000001 0.000000
9 H 0.114307 1.840158 3.765337 -0.000291 0.000864 0.000835
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 147.9 date: Sat Apr 26 16:15:37 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 148.1
Time prior to 1st pass: 148.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475019783 -8.58D+02 2.41D-05 1.29D-05 148.6
d= 0,ls=0.0,diis 2 -618.1475035468 -1.57D-06 7.55D-06 7.21D-07 149.2
d= 0,ls=0.0,diis 3 -618.1475035487 -1.86D-09 4.95D-06 7.41D-07 149.6
Total DFT energy = -618.147503548691
One electron energy = -1322.638484023817
Coulomb energy = 518.071919627208
Exchange-Corr. energy = -53.358755813073
Nuclear repulsion energy = 239.777816660992
Numeric. integr. density = 49.999979653054
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000015 -0.000011 -0.000020
2 C -0.236205 -0.517682 0.422266 -0.000095 0.000284 0.000141
3 Cl 0.940871 2.062373 -1.682108 0.000003 0.000019 -0.000016
4 C 0.783949 0.024235 3.058684 -0.000295 0.000727 0.000731
5 C 0.783898 -2.991449 -0.638476 0.000023 0.000003 0.000059
6 H -3.810695 1.396208 1.015604 -0.000000 -0.000003 0.000001
7 H -3.880248 -1.901301 1.550733 0.000011 0.000006 0.000001
8 H -3.810485 -0.714739 -1.572031 0.000001 -0.000005 -0.000004
9 H 0.114307 1.840158 3.745337 0.000286 -0.000856 -0.000834
10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 150.4 date: Sat Apr 26 16:15:40 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 150.6
Time prior to 1st pass: 150.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474855225 -8.58D+02 2.40D-05 4.02D-05 151.0
d= 0,ls=0.0,diis 2 -618.1474894050 -3.88D-06 1.11D-05 4.81D-06 151.6
d= 0,ls=0.0,diis 3 -618.1474896170 -2.12D-07 7.65D-06 3.07D-06 152.0
Total DFT energy = -618.147489617038
One electron energy = -1322.567926094616
Coulomb energy = 518.038665121039
Exchange-Corr. energy = -53.356550672052
Nuclear repulsion energy = 239.738322028591
Numeric. integr. density = 49.999974071485
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000006 -0.000013 -0.000035
2 C -0.236205 -0.517682 0.422266 -0.000124 -0.000001 0.000004
3 Cl 0.940871 2.062373 -1.682108 0.000013 0.000017 -0.000005
4 C 0.783949 0.024235 3.058684 -0.003076 -0.000025 0.000007
5 C 0.783898 -2.991449 -0.638476 0.000014 -0.000002 0.000003
6 H -3.810695 1.396208 1.015604 0.000004 0.000010 0.000005
7 H -3.880248 -1.901301 1.550733 -0.000012 -0.000000 0.000009
8 H -3.810485 -0.714739 -1.572031 0.000005 -0.000004 -0.000004
9 H 0.114307 1.840158 3.755337 -0.000095 0.000008 0.000004
10 H 2.850877 0.037782 3.070748 0.003348 0.000013 -0.000006
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 152.8 date: Sat Apr 26 16:15:42 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 153.0
Time prior to 1st pass: 153.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474965047 -8.58D+02 2.59D-05 4.08D-05 153.5
d= 0,ls=0.0,diis 2 -618.1475004269 -3.92D-06 1.37D-05 4.93D-06 154.0
d= 0,ls=0.0,diis 3 -618.1475006476 -2.21D-07 8.04D-06 3.10D-06 154.4
Total DFT energy = -618.147500647623
One electron energy = -1322.649446563363
Coulomb energy = 518.077321509001
Exchange-Corr. energy = -53.359880661938
Nuclear repulsion energy = 239.784505068677
Numeric. integr. density = 50.000042172136
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000032 0.000001 0.000030
2 C -0.236205 -0.517682 0.422266 0.000105 -0.000013 0.000041
3 Cl 0.940871 2.062373 -1.682108 -0.000008 0.000013 -0.000013
4 C 0.783949 0.024235 3.058684 0.003180 0.000005 -0.000028
5 C 0.783898 -2.991449 -0.638476 -0.000008 0.000024 -0.000007
6 H -3.810695 1.396208 1.015604 -0.000016 0.000003 -0.000002
7 H -3.880248 -1.901301 1.550733 -0.000004 0.000003 -0.000003
8 H -3.810485 -0.714739 -1.572031 0.000012 -0.000007 -0.000010
9 H 0.114307 1.840158 3.755337 0.000101 -0.000006 -0.000003
10 H 2.830877 0.037782 3.070748 -0.003464 -0.000010 0.000004
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 155.2 date: Sat Apr 26 16:15:44 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 155.4
Time prior to 1st pass: 155.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475086300 -8.58D+02 2.06D-05 9.45D-06 155.8
d= 0,ls=0.0,diis 2 -618.1475099758 -1.35D-06 7.29D-06 6.28D-08 156.4
d= 0,ls=0.0,diis 3 -618.1475099877 -1.19D-08 4.34D-06 1.68D-08 156.8
Total DFT energy = -618.147509987650
One electron energy = -1322.607599896015
Coulomb energy = 518.057398624531
Exchange-Corr. energy = -53.358179525841
Nuclear repulsion energy = 239.760870809676
Numeric. integr. density = 50.000007721842
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000005 -0.000002 -0.000035
2 C -0.236205 -0.517682 0.422266 -0.000004 -0.000008 0.000094
3 Cl 0.940871 2.062373 -1.682108 0.000009 0.000013 -0.000010
4 C 0.783949 0.024235 3.058684 -0.000036 -0.000497 -0.000041
5 C 0.783898 -2.991449 -0.638476 -0.000007 0.000001 -0.000011
6 H -3.810695 1.396208 1.015604 -0.000008 0.000012 -0.000003
7 H -3.880248 -1.901301 1.550733 -0.000017 -0.000008 -0.000007
8 H -3.810485 -0.714739 -1.572031 -0.000013 0.000002 -0.000002
9 H 0.114307 1.840158 3.755337 0.000288 0.000011 0.000002
10 H 2.840877 0.047782 3.070748 0.000018 0.000474 0.000005
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 157.6 date: Sat Apr 26 16:15:47 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 157.7
Time prior to 1st pass: 157.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475125351 -8.58D+02 2.10D-05 9.45D-06 158.2
d= 0,ls=0.0,diis 2 -618.1475138794 -1.34D-06 8.20D-06 6.18D-08 158.7
d= 0,ls=0.0,diis 3 -618.1475138911 -1.16D-08 4.96D-06 1.64D-08 159.1
Total DFT energy = -618.147513891063
One electron energy = -1322.609459906553
Coulomb energy = 518.058452191393
Exchange-Corr. energy = -53.358232300468
Nuclear repulsion energy = 239.761726124566
Numeric. integr. density = 50.000029538842
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000040 -0.000003 0.000024
2 C -0.236205 -0.517682 0.422266 -0.000019 -0.000005 -0.000021
3 Cl 0.940871 2.062373 -1.682108 0.000001 0.000015 -0.000012
4 C 0.783949 0.024235 3.058684 0.000014 0.000469 -0.000011
5 C 0.783898 -2.991449 -0.638476 0.000018 0.000004 -0.000016
6 H -3.810695 1.396208 1.015604 0.000010 0.000005 0.000007
7 H -3.880248 -1.901301 1.550733 0.000004 0.000002 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000003 -0.000008 -0.000000
9 H 0.114307 1.840158 3.755337 -0.000290 -0.000005 -0.000002
10 H 2.840877 0.027782 3.070748 -0.000009 -0.000465 -0.000004
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 159.9 date: Sat Apr 26 16:15:49 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 160.1
Time prior to 1st pass: 160.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475088166 -8.58D+02 2.29D-05 9.23D-06 160.5
d= 0,ls=0.0,diis 2 -618.1475100930 -1.28D-06 6.23D-06 9.13D-08 161.0
d= 0,ls=0.0,diis 3 -618.1475101023 -9.30D-09 3.08D-06 5.69D-08 161.4
Total DFT energy = -618.147510102323
One electron energy = -1322.590370221689
Coulomb energy = 518.049385353694
Exchange-Corr. energy = -53.358177527031
Nuclear repulsion energy = 239.751652292702
Numeric. integr. density = 50.000006970054
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000007 -0.000015 -0.000048
2 C -0.236205 -0.517682 0.422266 -0.000352 0.000010 -0.000021
3 Cl 0.940871 2.062373 -1.682108 0.000011 0.000005 0.000008
4 C 0.783949 0.024235 3.058684 0.000054 -0.000019 -0.000467
5 C 0.783898 -2.991449 -0.638476 -0.000008 0.000012 0.000020
6 H -3.810695 1.396208 1.015604 -0.000002 0.000001 0.000001
7 H -3.880248 -1.901301 1.550733 -0.000002 -0.000003 -0.000009
8 H -3.810485 -0.714739 -1.572031 -0.000028 -0.000002 -0.000002
9 H 0.114307 1.840158 3.755337 0.000103 0.000013 -0.000005
10 H 2.840877 0.037782 3.080748 -0.000002 0.000018 0.000518
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 162.2 date: Sat Apr 26 16:15:51 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 162.4
Time prior to 1st pass: 162.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475083266 -8.58D+02 2.28D-05 9.24D-06 162.9
d= 0,ls=0.0,diis 2 -618.1475096033 -1.28D-06 4.94D-06 8.99D-08 163.4
d= 0,ls=0.0,diis 3 -618.1475096143 -1.09D-08 3.32D-06 5.26D-08 163.8
Total DFT energy = -618.147509614258
One electron energy = -1322.626744282974
Coulomb energy = 518.066492362796
Exchange-Corr. energy = -53.358232709683
Nuclear repulsion energy = 239.770975015603
Numeric. integr. density = 50.000004875829
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000037 0.000008 0.000074
2 C -0.236205 -0.517682 0.422266 0.000301 -0.000002 -0.000003
3 Cl 0.940871 2.062373 -1.682108 0.000011 0.000012 -0.000017
4 C 0.783949 0.024235 3.058684 -0.000050 0.000001 0.000471
5 C 0.783898 -2.991449 -0.638476 0.000001 -0.000002 0.000006
6 H -3.810695 1.396208 1.015604 -0.000008 -0.000005 -0.000003
7 H -3.880248 -1.901301 1.550733 -0.000003 0.000003 -0.000012
8 H -3.810485 -0.714739 -1.572031 0.000014 0.000002 -0.000003
9 H 0.114307 1.840158 3.755337 -0.000105 -0.000013 0.000008
10 H 2.840877 0.037782 3.060748 0.000003 -0.000017 -0.000521
11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 164.6 date: Sat Apr 26 16:15:54 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 164.8
Time prior to 1st pass: 164.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475071378 -8.58D+02 2.31D-05 1.20D-05 165.2
d= 0,ls=0.0,diis 2 -618.1475087242 -1.59D-06 8.35D-06 4.69D-07 165.7
d= 0,ls=0.0,diis 3 -618.1475087328 -8.53D-09 3.55D-06 4.44D-07 166.2
Total DFT energy = -618.147508732764
One electron energy = -1322.614270168307
Coulomb energy = 518.060515999911
Exchange-Corr. energy = -53.358677880607
Nuclear repulsion energy = 239.764923316238
Numeric. integr. density = 50.000005966500
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000022 -0.000007 -0.000001
2 C -0.236205 -0.517682 0.422266 -0.000008 0.000089 -0.000040
3 Cl 0.940871 2.062373 -1.682108 0.000022 0.000017 -0.000029
4 C 0.783949 0.024235 3.058684 -0.000738 -0.000599 0.000482
5 C 0.783898 -2.991449 -0.638476 0.000012 -0.000008 0.000001
6 H -3.810695 1.396208 1.015604 -0.000010 0.000007 0.000001
7 H -3.880248 -1.901301 1.550733 -0.000002 0.000009 -0.000006
8 H -3.810485 -0.714739 -1.572031 0.000002 -0.000009 0.000002
9 H 0.114307 1.840158 3.755337 0.000040 0.000068 -0.000082
10 H 2.840877 0.037782 3.070748 -0.000088 -0.000219 0.000214
11 H 0.146837 -1.446847 4.354884 0.000754 0.000654 -0.000544
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 166.9 date: Sat Apr 26 16:15:56 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 167.1
Time prior to 1st pass: 167.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475072521 -8.58D+02 2.31D-05 1.20D-05 167.6
d= 0,ls=0.0,diis 2 -618.1475088409 -1.59D-06 8.64D-06 4.78D-07 168.0
d= 0,ls=0.0,diis 3 -618.1475088486 -7.72D-09 3.93D-06 4.57D-07 168.4
Total DFT energy = -618.147508848595
One electron energy = -1322.602806645283
Coulomb energy = 518.055335750076
Exchange-Corr. energy = -53.357733136800
Nuclear repulsion energy = 239.757695183412
Numeric. integr. density = 50.000006837092
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000015 -0.000018 0.000002
2 C -0.236205 -0.517682 0.422266 -0.000025 -0.000050 0.000076
3 Cl 0.940871 2.062373 -1.682108 -0.000013 -0.000004 0.000011
4 C 0.783949 0.024235 3.058684 0.000740 0.000560 -0.000514
5 C 0.783898 -2.991449 -0.638476 0.000000 -0.000012 -0.000021
6 H -3.810695 1.396208 1.015604 -0.000002 0.000003 -0.000006
7 H -3.880248 -1.901301 1.550733 0.000008 -0.000005 -0.000000
8 H -3.810485 -0.714739 -1.572031 -0.000014 0.000007 -0.000002
9 H 0.114307 1.840158 3.755337 -0.000028 -0.000067 0.000088
10 H 2.840877 0.037782 3.070748 0.000080 0.000237 -0.000201
11 H 0.126837 -1.446847 4.354884 -0.000763 -0.000646 0.000554
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 169.2 date: Sat Apr 26 16:15:58 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 169.5
Time prior to 1st pass: 169.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474945297 -8.58D+02 2.69D-05 2.45D-05 169.9
d= 0,ls=0.0,diis 2 -618.1474971742 -2.64D-06 7.79D-06 2.35D-06 170.4
d= 0,ls=0.0,diis 3 -618.1474972627 -8.86D-08 4.74D-06 1.63D-06 170.8
Total DFT energy = -618.147497262706
One electron energy = -1322.632255017797
Coulomb energy = 518.069381913621
Exchange-Corr. energy = -53.359358033270
Nuclear repulsion energy = 239.774733874741
Numeric. integr. density = 49.999976797719
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000002 -0.000012 -0.000007
2 C -0.236205 -0.517682 0.422266 0.000020 0.000014 0.000002
3 Cl 0.940871 2.062373 -1.682108 0.000006 0.000034 -0.000009
4 C 0.783949 0.024235 3.058684 -0.000603 -0.001808 0.001130
5 C 0.783898 -2.991449 -0.638476 -0.000001 0.000002 0.000002
6 H -3.810695 1.396208 1.015604 -0.000008 -0.000001 0.000003
7 H -3.880248 -1.901301 1.550733 0.000016 0.000014 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000006 0.000000 -0.000006
9 H 0.114307 1.840158 3.755337 -0.000104 -0.000193 0.000169
10 H 2.840877 0.037782 3.070748 -0.000004 0.000004 -0.000021
11 H 0.136837 -1.436847 4.354884 0.000671 0.001943 -0.001259
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 171.6 date: Sat Apr 26 16:16:01 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 171.7
Time prior to 1st pass: 171.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474991225 -8.58D+02 2.42D-05 2.43D-05 172.2
d= 0,ls=0.0,diis 2 -618.1475017535 -2.63D-06 8.96D-06 2.32D-06 172.7
d= 0,ls=0.0,diis 3 -618.1475018402 -8.67D-08 4.44D-06 1.63D-06 173.1
Total DFT energy = -618.147501840183
One electron energy = -1322.584942082500
Coulomb energy = 518.046526666420
Exchange-Corr. energy = -53.357058833486
Nuclear repulsion energy = 239.747972409383
Numeric. integr. density = 49.999999485146
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000003 -0.000021 -0.000001
2 C -0.236205 -0.517682 0.422266 -0.000031 0.000001 0.000033
3 Cl 0.940871 2.062373 -1.682108 -0.000009 -0.000012 -0.000000
4 C 0.783949 0.024235 3.058684 0.000578 0.001764 -0.001113
5 C 0.783898 -2.991449 -0.638476 0.000016 -0.000001 -0.000014
6 H -3.810695 1.396208 1.015604 0.000001 0.000006 -0.000002
7 H -3.880248 -1.901301 1.550733 -0.000003 -0.000007 0.000006
8 H -3.810485 -0.714739 -1.572031 -0.000004 0.000003 0.000005
9 H 0.114307 1.840158 3.755337 0.000087 0.000190 -0.000175
10 H 2.840877 0.037782 3.070748 0.000007 -0.000000 0.000011
11 H 0.136837 -1.456847 4.354884 -0.000644 -0.001913 0.001243
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 173.9 date: Sat Apr 26 16:16:03 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 174.0
Time prior to 1st pass: 174.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475005836 -8.58D+02 2.02D-05 2.11D-05 174.5
d= 0,ls=0.0,diis 2 -618.1475028170 -2.23D-06 8.40D-06 2.00D-06 175.0
d= 0,ls=0.0,diis 3 -618.1475028748 -5.77D-08 4.36D-06 1.54D-06 175.4
Total DFT energy = -618.147502874775
One electron energy = -1322.570016540415
Coulomb energy = 518.039144200307
Exchange-Corr. energy = -53.357154980140
Nuclear repulsion energy = 239.740524445474
Numeric. integr. density = 49.999998829587
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000028 -0.000009 0.000034
2 C -0.236205 -0.517682 0.422266 0.000077 0.000212 -0.000221
3 Cl 0.940871 2.062373 -1.682108 -0.000010 0.000031 -0.000060
4 C 0.783949 0.024235 3.058684 0.000498 0.001093 -0.001443
5 C 0.783898 -2.991449 -0.638476 0.000003 0.000012 0.000017
6 H -3.810695 1.396208 1.015604 -0.000002 0.000011 0.000001
7 H -3.880248 -1.901301 1.550733 -0.000011 -0.000007 0.000004
8 H -3.810485 -0.714739 -1.572031 0.000002 -0.000000 -0.000001
9 H 0.114307 1.840158 3.755337 -0.000049 -0.000071 0.000082
10 H 2.840877 0.037782 3.070748 0.000007 -0.000005 -0.000003
11 H 0.136837 -1.446847 4.364884 -0.000542 -0.001240 0.001596
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 176.2 date: Sat Apr 26 16:16:06 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 176.4
Time prior to 1st pass: 176.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474962244 -8.58D+02 1.96D-05 2.12D-05 176.9
d= 0,ls=0.0,diis 2 -618.1474984681 -2.24D-06 1.02D-05 2.01D-06 177.4
d= 0,ls=0.0,diis 3 -618.1474985304 -6.22D-08 5.20D-06 1.54D-06 177.8
Total DFT energy = -618.147498530355
One electron energy = -1322.647221014271
Coulomb energy = 518.076779271964
Exchange-Corr. energy = -53.359258890743
Nuclear repulsion energy = 239.782202102695
Numeric. integr. density = 49.999973561224
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000002 -0.000006 -0.000010
2 C -0.236205 -0.517682 0.422266 -0.000086 -0.000215 0.000230
3 Cl 0.940871 2.062373 -1.682108 0.000006 -0.000002 0.000053
4 C 0.783949 0.024235 3.058684 -0.000493 -0.001152 0.001446
5 C 0.783898 -2.991449 -0.638476 -0.000006 -0.000005 -0.000013
6 H -3.810695 1.396208 1.015604 0.000007 0.000007 0.000002
7 H -3.880248 -1.901301 1.550733 -0.000007 -0.000001 -0.000010
8 H -3.810485 -0.714739 -1.572031 0.000002 -0.000001 -0.000009
9 H 0.114307 1.840158 3.755337 0.000051 0.000068 -0.000068
10 H 2.840877 0.037782 3.070748 -0.000014 0.000014 -0.000011
11 H 0.136837 -1.446847 4.344884 0.000536 0.001281 -0.001615
12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 178.6 date: Sat Apr 26 16:16:08 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 178.8
Time prior to 1st pass: 178.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475099930 -8.58D+02 2.31D-05 1.26D-05 179.3
d= 0,ls=0.0,diis 2 -618.1475116026 -1.61D-06 7.61D-06 5.43D-07 179.7
d= 0,ls=0.0,diis 3 -618.1475116111 -8.52D-09 3.96D-06 5.28D-07 180.2
Total DFT energy = -618.147511611132
One electron energy = -1322.614800101729
Coulomb energy = 518.060585588775
Exchange-Corr. energy = -53.358693156132
Nuclear repulsion energy = 239.765396057953
Numeric. integr. density = 50.000027245306
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000016 -0.000005 0.000001
2 C -0.236205 -0.517682 0.422266 0.000020 0.000031 0.000199
3 Cl 0.940871 2.062373 -1.682108 0.000001 0.000013 -0.000009
4 C 0.783949 0.024235 3.058684 -0.000010 -0.000011 -0.000031
5 C 0.783898 -2.991449 -0.638476 -0.000783 -0.000107 -0.000852
6 H -3.810695 1.396208 1.015604 -0.000002 0.000002 0.000006
7 H -3.880248 -1.901301 1.550733 0.000005 -0.000002 0.000007
8 H -3.810485 -0.714739 -1.572031 -0.000002 0.000008 0.000002
9 H 0.114307 1.840158 3.755337 0.000008 0.000004 0.000006
10 H 2.840877 0.037782 3.070748 0.000000 -0.000000 -0.000009
11 H 0.136837 -1.446847 4.354884 -0.000002 0.000001 -0.000002
12 H 0.124067 -3.309146 -2.557230 0.000810 0.000098 0.000902
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 181.0 date: Sat Apr 26 16:16:10 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 181.2
Time prior to 1st pass: 181.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475036233 -8.58D+02 2.21D-05 1.27D-05 181.6
d= 0,ls=0.0,diis 2 -618.1475052278 -1.60D-06 7.85D-06 5.38D-07 182.1
d= 0,ls=0.0,diis 3 -618.1475052375 -9.74D-09 4.01D-06 5.25D-07 182.6
Total DFT energy = -618.147505237519
One electron energy = -1322.602275045015
Coulomb energy = 518.055266377792
Exchange-Corr. energy = -53.357718283653
Nuclear repulsion energy = 239.757221713357
Numeric. integr. density = 49.999988952415
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000003 -0.000002 -0.000012
2 C -0.236205 -0.517682 0.422266 -0.000035 0.000043 -0.000027
3 Cl 0.940871 2.062373 -1.682108 0.000007 0.000016 -0.000012
4 C 0.783949 0.024235 3.058684 -0.000005 -0.000040 -0.000028
5 C 0.783898 -2.991449 -0.638476 0.000784 0.000120 0.000798
6 H -3.810695 1.396208 1.015604 0.000002 0.000004 0.000017
7 H -3.880248 -1.901301 1.550733 0.000003 -0.000001 0.000006
8 H -3.810485 -0.714739 -1.572031 0.000002 -0.000002 -0.000005
9 H 0.114307 1.840158 3.755337 -0.000009 -0.000005 -0.000016
10 H 2.840877 0.037782 3.070748 -0.000008 -0.000000 -0.000004
11 H 0.136837 -1.446847 4.354884 0.000004 -0.000006 -0.000006
12 H 0.104067 -3.309146 -2.557230 -0.000804 -0.000124 -0.000894
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 183.4 date: Sat Apr 26 16:16:13 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 183.6
Time prior to 1st pass: 183.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475066402 -8.58D+02 2.40D-05 1.01D-05 184.0
d= 0,ls=0.0,diis 2 -618.1475079893 -1.35D-06 5.75D-06 2.34D-07 184.5
d= 0,ls=0.0,diis 3 -618.1475079903 -1.01D-09 3.30D-06 2.68D-07 185.0
Total DFT energy = -618.147507990276
One electron energy = -1322.631357768363
Coulomb energy = 518.068531584944
Exchange-Corr. energy = -53.358453318469
Nuclear repulsion energy = 239.773771511612
Numeric. integr. density = 49.999998446921
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000008 0.000027 0.000007
2 C -0.236205 -0.517682 0.422266 -0.000052 -0.000126 -0.000286
3 Cl 0.940871 2.062373 -1.682108 0.000002 0.000029 -0.000011
4 C 0.783949 0.024235 3.058684 0.000025 -0.000059 -0.000021
5 C 0.783898 -2.991449 -0.638476 -0.000128 -0.000498 -0.000317
6 H -3.810695 1.396208 1.015604 -0.000011 0.000004 0.000005
7 H -3.880248 -1.901301 1.550733 -0.000019 0.000004 0.000008
8 H -3.810485 -0.714739 -1.572031 0.000005 0.000003 -0.000001
9 H 0.114307 1.840158 3.755337 -0.000000 0.000003 -0.000020
10 H 2.840877 0.037782 3.070748 0.000000 -0.000010 -0.000002
11 H 0.136837 -1.446847 4.354884 0.000002 -0.000005 0.000005
12 H 0.114067 -3.299146 -2.557230 0.000115 0.000565 0.000414
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 185.7 date: Sat Apr 26 16:16:15 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 185.9
Time prior to 1st pass: 185.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475028827 -8.58D+02 2.30D-05 1.01D-05 186.4
d= 0,ls=0.0,diis 2 -618.1475042285 -1.35D-06 7.07D-06 2.41D-07 186.8
d= 0,ls=0.0,diis 3 -618.1475042272 1.30D-09 3.88D-06 2.81D-07 187.4
Total DFT energy = -618.147504227192
One electron energy = -1322.585748853988
Coulomb energy = 518.047332406985
Exchange-Corr. energy = -53.357952703570
Nuclear repulsion energy = 239.748864923382
Numeric. integr. density = 49.999976464661
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000024 -0.000011 0.000008
2 C -0.236205 -0.517682 0.422266 0.000060 0.000087 0.000306
3 Cl 0.940871 2.062373 -1.682108 0.000005 -0.000002 -0.000009
4 C 0.783949 0.024235 3.058684 -0.000026 0.000036 0.000005
5 C 0.783898 -2.991449 -0.638476 0.000128 0.000515 0.000321
6 H -3.810695 1.396208 1.015604 0.000011 0.000005 -0.000003
7 H -3.880248 -1.901301 1.550733 0.000014 -0.000006 -0.000014
8 H -3.810485 -0.714739 -1.572031 -0.000011 -0.000005 -0.000002
9 H 0.114307 1.840158 3.755337 -0.000005 -0.000003 0.000022
10 H 2.840877 0.037782 3.070748 -0.000000 0.000006 -0.000011
11 H 0.136837 -1.446847 4.354884 -0.000009 -0.000001 0.000012
12 H 0.114067 -3.319146 -2.557230 -0.000117 -0.000568 -0.000408
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 188.2 date: Sat Apr 26 16:16:17 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 188.4
Time prior to 1st pass: 188.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474917269 -8.58D+02 2.34D-05 3.67D-05 188.8
d= 0,ls=0.0,diis 2 -618.1474953068 -3.58D-06 1.36D-05 4.29D-06 189.3
d= 0,ls=0.0,diis 3 -618.1474954952 -1.88D-07 8.22D-06 2.76D-06 189.7
Total DFT energy = -618.147495495226
One electron energy = -1322.646281757120
Coulomb energy = 518.075822494124
Exchange-Corr. energy = -53.359764303269
Nuclear repulsion energy = 239.782728071039
Numeric. integr. density = 49.999997121459
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000005 -0.000008 0.000015
2 C -0.236205 -0.517682 0.422266 -0.000053 -0.000029 -0.000119
3 Cl 0.940871 2.062373 -1.682108 -0.000006 0.000019 0.000012
4 C 0.783949 0.024235 3.058684 0.000036 -0.000035 -0.000007
5 C 0.783898 -2.991449 -0.638476 -0.000823 -0.000365 -0.002833
6 H -3.810695 1.396208 1.015604 -0.000006 0.000006 -0.000002
7 H -3.880248 -1.901301 1.550733 0.000001 -0.000003 -0.000005
8 H -3.810485 -0.714739 -1.572031 0.000010 0.000000 0.000007
9 H 0.114307 1.840158 3.755337 0.000006 -0.000001 0.000006
10 H 2.840877 0.037782 3.070748 -0.000016 0.000003 -0.000005
11 H 0.136837 -1.446847 4.354884 -0.000007 0.000008 0.000002
12 H 0.114067 -3.309146 -2.547230 0.000908 0.000413 0.003076
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 190.4 date: Sat Apr 26 16:16:20 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 190.6
Time prior to 1st pass: 190.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474896890 -8.58D+02 2.33D-05 3.62D-05 191.1
d= 0,ls=0.0,diis 2 -618.1474932445 -3.56D-06 1.01D-05 4.19D-06 191.5
d= 0,ls=0.0,diis 3 -618.1474934224 -1.78D-07 7.08D-06 2.75D-06 192.0
Total DFT energy = -618.147493422354
One electron energy = -1322.571050153237
Coulomb energy = 518.040149378861
Exchange-Corr. energy = -53.356661707301
Nuclear repulsion energy = 239.740069059323
Numeric. integr. density = 49.999984770630
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000004 -0.000013 -0.000011
2 C -0.236205 -0.517682 0.422266 0.000061 0.000023 0.000138
3 Cl 0.940871 2.062373 -1.682108 0.000003 0.000012 -0.000018
4 C 0.783949 0.024235 3.058684 -0.000039 0.000012 -0.000009
5 C 0.783898 -2.991449 -0.638476 0.000791 0.000355 0.002737
6 H -3.810695 1.396208 1.015604 -0.000007 -0.000002 0.000000
7 H -3.880248 -1.901301 1.550733 0.000008 0.000003 0.000003
8 H -3.810485 -0.714739 -1.572031 -0.000007 -0.000001 -0.000010
9 H 0.114307 1.840158 3.755337 -0.000002 0.000003 -0.000002
10 H 2.840877 0.037782 3.070748 0.000005 0.000006 -0.000008
11 H 0.136837 -1.446847 4.354884 0.000000 -0.000005 0.000014
12 H 0.114067 -3.309146 -2.567230 -0.000872 -0.000408 -0.002972
13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 192.8 date: Sat Apr 26 16:16:22 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 193.0
Time prior to 1st pass: 193.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475052995 -8.58D+02 2.23D-05 1.20D-05 193.4
d= 0,ls=0.0,diis 2 -618.1475068837 -1.58D-06 7.17D-06 4.68D-07 193.9
d= 0,ls=0.0,diis 3 -618.1475068946 -1.10D-08 3.26D-06 4.43D-07 194.3
Total DFT energy = -618.147506894613
One electron energy = -1322.614268781643
Coulomb energy = 518.060514739203
Exchange-Corr. energy = -53.358676827858
Nuclear repulsion energy = 239.764923975685
Numeric. integr. density = 49.999994450326
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000001 -0.000001 -0.000023
2 C -0.236205 -0.517682 0.422266 0.000016 0.000064 -0.000040
3 Cl 0.940871 2.062373 -1.682108 0.000016 0.000038 -0.000003
4 C 0.783949 0.024235 3.058684 -0.000009 -0.000031 -0.000004
5 C 0.783898 -2.991449 -0.638476 -0.000727 -0.000601 0.000444
6 H -3.810695 1.396208 1.015604 -0.000004 -0.000000 0.000003
7 H -3.880248 -1.901301 1.550733 0.000007 0.000008 -0.000003
8 H -3.810485 -0.714739 -1.572031 0.000007 -0.000005 0.000004
9 H 0.114307 1.840158 3.755337 0.000008 0.000003 0.000000
10 H 2.840877 0.037782 3.070748 -0.000006 0.000009 -0.000001
11 H 0.136837 -1.446847 4.354884 0.000000 -0.000000 0.000008
12 H 0.114067 -3.309146 -2.557230 0.000031 0.000090 -0.000043
13 H 0.146721 -4.556540 0.542410 0.000753 0.000684 -0.000538
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 195.2 date: Sat Apr 26 16:16:24 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 195.4
Time prior to 1st pass: 195.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475053436 -8.58D+02 2.34D-05 1.20D-05 195.8
d= 0,ls=0.0,diis 2 -618.1475069310 -1.59D-06 9.21D-06 4.77D-07 196.3
d= 0,ls=0.0,diis 3 -618.1475069399 -8.91D-09 3.84D-06 4.55D-07 196.8
Total DFT energy = -618.147506939883
One electron energy = -1322.602803308970
Coulomb energy = 518.055333734164
Exchange-Corr. energy = -53.357731890520
Nuclear repulsion energy = 239.757694525442
Numeric. integr. density = 49.999994374012
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000004 0.000005 -0.000015
2 C -0.236205 -0.517682 0.422266 -0.000028 -0.000056 0.000089
3 Cl 0.940871 2.062373 -1.682108 -0.000006 -0.000014 0.000007
4 C 0.783949 0.024235 3.058684 -0.000009 -0.000024 -0.000002
5 C 0.783898 -2.991449 -0.638476 0.000745 0.000598 -0.000503
6 H -3.810695 1.396208 1.015604 -0.000002 0.000001 0.000006
7 H -3.880248 -1.901301 1.550733 0.000009 -0.000003 -0.000006
8 H -3.810485 -0.714739 -1.572031 0.000005 -0.000009 0.000003
9 H 0.114307 1.840158 3.755337 0.000010 -0.000001 0.000002
10 H 2.840877 0.037782 3.070748 -0.000004 0.000012 -0.000002
11 H 0.136837 -1.446847 4.354884 -0.000007 -0.000002 0.000012
12 H 0.114067 -3.309146 -2.557230 -0.000032 -0.000093 0.000067
13 H 0.126721 -4.556540 0.542410 -0.000759 -0.000645 0.000533
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 197.6 date: Sat Apr 26 16:16:27 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 197.8
Time prior to 1st pass: 197.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474973625 -8.58D+02 1.97D-05 2.68D-05 198.2
d= 0,ls=0.0,diis 2 -618.1475000746 -2.71D-06 9.68D-06 2.86D-06 198.7
d= 0,ls=0.0,diis 3 -618.1475001850 -1.10D-07 4.89D-06 2.00D-06 199.1
Total DFT energy = -618.147500184968
One electron energy = -1322.651337452034
Coulomb energy = 518.078835681905
Exchange-Corr. energy = -53.359483780251
Nuclear repulsion energy = 239.784485365412
Numeric. integr. density = 49.999996823196
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000001 0.000016 -0.000000
2 C -0.236205 -0.517682 0.422266 -0.000110 -0.000238 0.000173
3 Cl 0.940871 2.062373 -1.682108 0.000014 -0.000056 -0.000006
4 C 0.783949 0.024235 3.058684 -0.000003 0.000015 0.000004
5 C 0.783898 -2.991449 -0.638476 -0.000610 -0.001929 0.001118
6 H -3.810695 1.396208 1.015604 -0.000003 0.000008 0.000004
7 H -3.880248 -1.901301 1.550733 0.000015 0.000012 -0.000009
8 H -3.810485 -0.714739 -1.572031 0.000006 -0.000013 0.000001
9 H 0.114307 1.840158 3.755337 0.000003 -0.000002 -0.000004
10 H 2.840877 0.037782 3.070748 -0.000006 0.000008 0.000007
11 H 0.136837 -1.446847 4.354884 0.000001 0.000004 -0.000014
12 H 0.114067 -3.309146 -2.557230 0.000034 0.000044 -0.000015
13 H 0.136721 -4.546540 0.542410 0.000673 0.002140 -0.001240
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 199.9 date: Sat Apr 26 16:16:29 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 200.1
Time prior to 1st pass: 200.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474939726 -8.58D+02 2.09D-05 2.66D-05 200.5
d= 0,ls=0.0,diis 2 -618.1474966742 -2.70D-06 8.93D-06 2.82D-06 201.0
d= 0,ls=0.0,diis 3 -618.1474967823 -1.08D-07 5.21D-06 2.00D-06 201.4
Total DFT energy = -618.147496782282
One electron energy = -1322.565959587877
Coulomb energy = 518.037116271185
Exchange-Corr. energy = -53.356934553447
Nuclear repulsion energy = 239.738281087856
Numeric. integr. density = 49.999978056008
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000005 0.000001 -0.000002
2 C -0.236205 -0.517682 0.422266 0.000120 0.000200 -0.000163
3 Cl 0.940871 2.062373 -1.682108 -0.000007 0.000069 -0.000010
4 C 0.783949 0.024235 3.058684 -0.000002 -0.000018 -0.000012
5 C 0.783898 -2.991449 -0.638476 0.000590 0.001893 -0.001068
6 H -3.810695 1.396208 1.015604 0.000002 -0.000000 0.000005
7 H -3.880248 -1.901301 1.550733 -0.000029 -0.000004 0.000013
8 H -3.810485 -0.714739 -1.572031 0.000005 -0.000001 -0.000006
9 H 0.114307 1.840158 3.755337 -0.000001 -0.000003 -0.000003
10 H 2.840877 0.037782 3.070748 0.000001 -0.000008 -0.000004
11 H 0.136837 -1.446847 4.354884 -0.000002 -0.000009 0.000020
12 H 0.114067 -3.309146 -2.557230 -0.000021 -0.000052 0.000027
13 H 0.136721 -4.566540 0.542410 -0.000667 -0.002065 0.001196
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 202.2 date: Sat Apr 26 16:16:31 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 202.4
Time prior to 1st pass: 202.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475050486 -8.58D+02 2.43D-05 1.88D-05 202.9
d= 0,ls=0.0,diis 2 -618.1475072177 -2.17D-06 7.20D-06 1.48D-06 203.3
d= 0,ls=0.0,diis 3 -618.1475072647 -4.71D-08 3.31D-06 1.13D-06 203.7
Total DFT energy = -618.147507264704
One electron energy = -1322.593260230436
Coulomb energy = 518.050647546447
Exchange-Corr. energy = -53.357304788875
Nuclear repulsion energy = 239.752410208159
Numeric. integr. density = 50.000019320723
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000034 -0.000013 -0.000001
2 C -0.236205 -0.517682 0.422266 -0.000126 -0.000025 0.000084
3 Cl 0.940871 2.062373 -1.682108 0.000004 -0.000009 0.000009
4 C 0.783949 0.024235 3.058684 0.000004 -0.000004 -0.000008
5 C 0.783898 -2.991449 -0.638476 0.000487 0.001093 -0.001334
6 H -3.810695 1.396208 1.015604 0.000002 0.000001 -0.000000
7 H -3.880248 -1.901301 1.550733 0.000008 -0.000007 -0.000003
8 H -3.810485 -0.714739 -1.572031 0.000009 -0.000007 -0.000004
9 H 0.114307 1.840158 3.755337 -0.000006 -0.000003 0.000005
10 H 2.840877 0.037782 3.070748 -0.000004 0.000010 -0.000002
11 H 0.136837 -1.446847 4.354884 -0.000012 -0.000009 0.000009
12 H 0.114067 -3.309146 -2.557230 0.000110 0.000221 -0.000163
13 H 0.136721 -4.556540 0.552410 -0.000517 -0.001214 0.001419
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 204.5 date: Sat Apr 26 16:16:34 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 204.7
Time prior to 1st pass: 204.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475024210 -8.58D+02 2.33D-05 1.89D-05 205.2
d= 0,ls=0.0,diis 2 -618.1475045968 -2.18D-06 8.99D-06 1.50D-06 205.6
d= 0,ls=0.0,diis 3 -618.1475046441 -4.73D-08 4.03D-06 1.14D-06 206.0
Total DFT energy = -618.147504644142
One electron energy = -1322.623886077856
Coulomb energy = 518.065237355801
Exchange-Corr. energy = -53.359112091817
Nuclear repulsion energy = 239.770256169730
Numeric. integr. density = 50.000001942435
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000004 -0.000023 -0.000003
2 C -0.236205 -0.517682 0.422266 0.000031 0.000072 -0.000018
3 Cl 0.940871 2.062373 -1.682108 -0.000003 0.000033 -0.000029
4 C 0.783949 0.024235 3.058684 0.000002 -0.000011 -0.000018
5 C 0.783898 -2.991449 -0.638476 -0.000465 -0.001104 0.001323
6 H -3.810695 1.396208 1.015604 0.000003 0.000007 0.000000
7 H -3.880248 -1.901301 1.550733 0.000002 0.000004 -0.000002
8 H -3.810485 -0.714739 -1.572031 -0.000002 0.000001 0.000004
9 H 0.114307 1.840158 3.755337 -0.000009 -0.000004 -0.000000
10 H 2.840877 0.037782 3.070748 0.000001 0.000002 0.000001
11 H 0.136837 -1.446847 4.354884 0.000005 0.000010 0.000003
12 H 0.114067 -3.309146 -2.557230 -0.000086 -0.000241 0.000166
13 H 0.136721 -4.556540 0.532410 0.000534 0.001251 -0.001428
14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 206.8 date: Sat Apr 26 16:16:36 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 207.0
Time prior to 1st pass: 207.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474954830 -8.58D+02 2.51D-05 4.02D-05 207.5
d= 0,ls=0.0,diis 2 -618.1474993693 -3.89D-06 1.02D-05 4.82D-06 207.9
d= 0,ls=0.0,diis 3 -618.1474995809 -2.12D-07 7.81D-06 3.08D-06 208.4
Total DFT energy = -618.147499580915
One electron energy = -1322.567931243012
Coulomb energy = 518.038663917289
Exchange-Corr. energy = -53.356555392448
Nuclear repulsion energy = 239.738323137255
Numeric. integr. density = 50.000032982042
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000023 0.000031 -0.000001
2 C -0.236205 -0.517682 0.422266 -0.000099 0.000005 0.000067
3 Cl 0.940871 2.062373 -1.682108 0.000020 0.000009 -0.000017
4 C 0.783949 0.024235 3.058684 -0.000018 -0.000018 -0.000033
5 C 0.783898 -2.991449 -0.638476 -0.003067 -0.000012 -0.000011
6 H -3.810695 1.396208 1.015604 -0.000008 0.000009 0.000001
7 H -3.880248 -1.901301 1.550733 -0.000012 -0.000011 -0.000005
8 H -3.810485 -0.714739 -1.572031 -0.000014 -0.000004 -0.000003
9 H 0.114307 1.840158 3.755337 -0.000004 -0.000002 -0.000007
10 H 2.840877 0.037782 3.070748 0.000008 0.000006 0.000004
11 H 0.136837 -1.446847 4.354884 -0.000007 0.000000 0.000006
12 H 0.114067 -3.309146 -2.557230 -0.000085 -0.000009 0.000001
13 H 0.136721 -4.556540 0.542410 -0.000088 0.000001 0.000012
14 H 2.850822 -3.000903 -0.654256 0.003351 -0.000006 -0.000014
atom: 14 xyz: 1(-) wall time: 209.2 date: Sat Apr 26 16:16:38 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 209.3
Time prior to 1st pass: 209.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1474866685 -8.58D+02 2.59D-05 4.08D-05 209.8
d= 0,ls=0.0,diis 2 -618.1474905830 -3.91D-06 1.38D-05 4.93D-06 210.3
d= 0,ls=0.0,diis 3 -618.1474908079 -2.25D-07 7.79D-06 3.10D-06 210.8
Total DFT energy = -618.147490807895
One electron energy = -1322.649442086486
Coulomb energy = 518.077323348156
Exchange-Corr. energy = -53.359876028021
Nuclear repulsion energy = 239.784503958456
Numeric. integr. density = 49.999984405598
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 -0.000001 -0.000036 -0.000032
2 C -0.236205 -0.517682 0.422266 0.000170 -0.000004 0.000064
3 Cl 0.940871 2.062373 -1.682108 -0.000012 0.000020 -0.000004
4 C 0.783949 0.024235 3.058684 -0.000011 -0.000019 -0.000020
5 C 0.783898 -2.991449 -0.638476 0.003174 0.000015 -0.000017
6 H -3.810695 1.396208 1.015604 0.000005 0.000011 -0.000001
7 H -3.880248 -1.901301 1.550733 -0.000021 -0.000004 -0.000008
8 H -3.810485 -0.714739 -1.572031 -0.000003 -0.000003 -0.000000
9 H 0.114307 1.840158 3.755337 -0.000003 -0.000000 0.000005
10 H 2.840877 0.037782 3.070748 -0.000017 0.000002 -0.000020
11 H 0.136837 -1.446847 4.354884 -0.000014 0.000009 -0.000007
12 H 0.114067 -3.309146 -2.557230 0.000100 0.000006 0.000008
13 H 0.136721 -4.556540 0.542410 0.000090 0.000021 0.000002
14 H 2.830822 -3.000903 -0.654256 -0.003456 -0.000017 0.000028
atom: 14 xyz: 2(+) wall time: 211.6 date: Sat Apr 26 16:16:41 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 211.8
Time prior to 1st pass: 211.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475046453 -8.58D+02 2.40D-05 9.27D-06 212.2
d= 0,ls=0.0,diis 2 -618.1475059312 -1.29D-06 6.63D-06 8.66D-08 212.7
d= 0,ls=0.0,diis 3 -618.1475059432 -1.20D-08 3.57D-06 4.84D-08 213.2
Total DFT energy = -618.147505943150
One electron energy = -1322.626181392710
Coulomb energy = 518.066206900999
Exchange-Corr. energy = -53.358224960427
Nuclear repulsion energy = 239.770693508988
Numeric. integr. density = 49.999984066239
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000020 -0.000054 -0.000020
2 C -0.236205 -0.517682 0.422266 0.000303 -0.000067 -0.000028
3 Cl 0.940871 2.062373 -1.682108 0.000006 0.000028 -0.000009
4 C 0.783949 0.024235 3.058684 -0.000001 0.000017 0.000007
5 C 0.783898 -2.991449 -0.638476 -0.000066 -0.000455 -0.000001
6 H -3.810695 1.396208 1.015604 0.000020 0.000011 -0.000003
7 H -3.880248 -1.901301 1.550733 0.000002 -0.000005 -0.000007
8 H -3.810485 -0.714739 -1.572031 0.000002 -0.000017 -0.000002
9 H 0.114307 1.840158 3.755337 -0.000002 0.000000 0.000007
10 H 2.840877 0.037782 3.070748 -0.000006 0.000007 -0.000010
11 H 0.136837 -1.446847 4.354884 -0.000005 0.000007 0.000030
12 H 0.114067 -3.309146 -2.557230 -0.000043 -0.000000 0.000019
13 H 0.136721 -4.556540 0.542410 -0.000238 0.000032 -0.000004
14 H 2.840822 -2.990903 -0.654256 0.000007 0.000498 0.000021
atom: 14 xyz: 2(-) wall time: 214.0 date: Sat Apr 26 16:16:43 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 214.2
Time prior to 1st pass: 214.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475083920 -8.58D+02 2.28D-05 9.26D-06 214.6
d= 0,ls=0.0,diis 2 -618.1475096807 -1.29D-06 5.84D-06 8.89D-08 215.1
d= 0,ls=0.0,diis 3 -618.1475096899 -9.13D-09 4.05D-06 5.41D-08 215.5
Total DFT energy = -618.147509689879
One electron energy = -1322.590923356933
Coulomb energy = 518.049663706094
Exchange-Corr. energy = -53.358182728827
Nuclear repulsion energy = 239.751932689787
Numeric. integr. density = 50.000005274048
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000009 0.000035 0.000021
2 C -0.236205 -0.517682 0.422266 -0.000334 0.000050 0.000019
3 Cl 0.940871 2.062373 -1.682108 0.000010 -0.000003 -0.000002
4 C 0.783949 0.024235 3.058684 -0.000008 -0.000044 -0.000029
5 C 0.783898 -2.991449 -0.638476 0.000056 0.000454 -0.000010
6 H -3.810695 1.396208 1.015604 -0.000029 0.000004 -0.000000
7 H -3.880248 -1.901301 1.550733 -0.000003 0.000006 0.000003
8 H -3.810485 -0.714739 -1.572031 -0.000002 -0.000000 0.000004
9 H 0.114307 1.840158 3.755337 0.000010 0.000004 -0.000003
10 H 2.840877 0.037782 3.070748 0.000007 0.000011 0.000007
11 H 0.136837 -1.446847 4.354884 0.000001 -0.000003 0.000007
12 H 0.114067 -3.309146 -2.557230 0.000045 0.000004 -0.000003
13 H 0.136721 -4.556540 0.542410 0.000242 0.000006 0.000011
14 H 2.840822 -3.010903 -0.654256 -0.000003 -0.000524 -0.000024
atom: 14 xyz: 3(+) wall time: 216.4 date: Sat Apr 26 16:16:46 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 216.5
Time prior to 1st pass: 216.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475055964 -8.58D+02 2.02D-05 9.42D-06 217.0
d= 0,ls=0.0,diis 2 -618.1475069317 -1.34D-06 7.93D-06 6.36D-08 217.5
d= 0,ls=0.0,diis 3 -618.1475069417 -9.95D-09 3.96D-06 1.78D-08 217.9
Total DFT energy = -618.147506941694
One electron energy = -1322.613082308007
Coulomb energy = 518.060147852922
Exchange-Corr. energy = -53.358233020234
Nuclear repulsion energy = 239.763660533626
Numeric. integr. density = 49.999988096166
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000024 -0.000050 -0.000006
2 C -0.236205 -0.517682 0.422266 0.000100 0.000047 0.000021
3 Cl 0.940871 2.062373 -1.682108 -0.000008 0.000013 -0.000013
4 C 0.783949 0.024235 3.058684 0.000005 -0.000019 -0.000014
5 C 0.783898 -2.991449 -0.638476 0.000011 -0.000019 -0.000492
6 H -3.810695 1.396208 1.015604 0.000006 0.000010 0.000004
7 H -3.880248 -1.901301 1.550733 -0.000009 -0.000001 0.000000
8 H -3.810485 -0.714739 -1.572031 0.000011 -0.000006 -0.000005
9 H 0.114307 1.840158 3.755337 0.000003 0.000003 0.000002
10 H 2.840877 0.037782 3.070748 -0.000014 0.000004 0.000004
11 H 0.136837 -1.446847 4.354884 -0.000001 0.000006 0.000008
12 H 0.114067 -3.309146 -2.557230 -0.000305 -0.000010 0.000022
13 H 0.136721 -4.556540 0.542410 0.000187 0.000010 -0.000007
14 H 2.840822 -3.000903 -0.644256 -0.000012 0.000014 0.000475
atom: 14 xyz: 3(-) wall time: 218.7 date: Sat Apr 26 16:16:48 2025
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 218.9
Time prior to 1st pass: 218.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96840404
Stack Space remaining (MW): 96.84 96843972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -618.1475140766 -8.58D+02 2.07D-05 9.43D-06 219.3
d= 0,ls=0.0,diis 2 -618.1475154130 -1.34D-06 8.15D-06 6.54D-08 219.8
d= 0,ls=0.0,diis 3 -618.1475154264 -1.35D-08 4.63D-06 1.98D-08 220.2
Total DFT energy = -618.147515426445
One electron energy = -1322.603976647925
Coulomb energy = 518.055701623335
Exchange-Corr. energy = -53.358177913591
Nuclear repulsion energy = 239.758937511735
Numeric. integr. density = 50.000039794952
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.111612 -0.416385 0.339482 0.000022 0.000025 0.000004
2 C -0.236205 -0.517682 0.422266 -0.000113 -0.000045 0.000030
3 Cl 0.940871 2.062373 -1.682108 0.000011 0.000014 -0.000007
4 C 0.783949 0.024235 3.058684 -0.000007 -0.000009 -0.000015
5 C 0.783898 -2.991449 -0.638476 -0.000020 0.000034 0.000479
6 H -3.810695 1.396208 1.015604 -0.000025 0.000006 -0.000005
7 H -3.880248 -1.901301 1.550733 -0.000007 0.000002 0.000004
8 H -3.810485 -0.714739 -1.572031 0.000000 -0.000003 -0.000010
9 H 0.114307 1.840158 3.755337 0.000011 -0.000002 0.000002
10 H 2.840877 0.037782 3.070748 -0.000001 0.000008 0.000002
11 H 0.136837 -1.446847 4.354884 -0.000007 -0.000008 0.000009
12 H 0.114067 -3.309146 -2.557230 0.000301 0.000003 -0.000011
13 H 0.136721 -4.556540 0.542410 -0.000190 0.000017 0.000005
14 H 2.840822 -3.000903 -0.664256 0.000023 -0.000041 -0.000486
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4595 -0.0084 0.0073 -0.1790 0.0108 -0.0088 -0.0146 -0.0088
2 -0.0084 0.5781 0.0086 0.0093 -0.0722 -0.0070 -0.0254 -0.0120
3 0.0073 0.0086 0.5816 -0.0075 -0.0071 -0.0750 0.0210 0.0100
4 -0.1790 0.0093 -0.0075 0.4555 -0.0427 0.0347 -0.0357 -0.0054
5 0.0108 -0.0722 -0.0071 -0.0427 0.3817 0.0762 -0.0049 -0.0454
6 -0.0088 -0.0070 -0.0750 0.0347 0.0762 0.4129 0.0037 0.0093
7 -0.0146 -0.0254 0.0210 -0.0357 -0.0049 0.0037 0.0459 0.0292
8 -0.0088 -0.0120 0.0100 -0.0054 -0.0454 0.0093 0.0292 0.0961
9 0.0076 0.0098 -0.0077 0.0043 0.0095 -0.0417 -0.0239 -0.0520
10 -0.0195 -0.0067 -0.0353 -0.0923 -0.0017 -0.0384 0.0015 -0.0030
11 -0.0008 0.0025 -0.0011 -0.0019 -0.0752 -0.0269 0.0011 -0.0086
12 -0.0095 -0.0022 -0.0011 -0.0365 -0.0247 -0.1612 0.0000 0.0103
13 -0.0197 0.0332 0.0135 -0.0917 0.0368 0.0092 0.0014 -0.0116
14 0.0088 0.0004 -0.0027 0.0356 -0.1481 -0.0393 0.0003 -0.0333
15 0.0036 -0.0012 0.0018 0.0082 -0.0416 -0.0884 -0.0010 0.0226
16 -0.0736 0.0748 0.0276 -0.0136 0.0300 0.0124 0.0015 0.0001
17 0.0778 -0.2556 -0.0777 0.0012 -0.0052 -0.0053 -0.0005 0.0014
18 0.0280 -0.0793 -0.0771 0.0009 0.0020 -0.0016 -0.0005 0.0003
19 -0.0817 -0.0650 0.0539 -0.0124 -0.0241 0.0179 -0.0058 -0.0023
20 -0.0654 -0.1798 0.1082 -0.0019 -0.0027 -0.0003 -0.0005 0.0014
21 0.0540 0.1075 -0.1358 0.0005 0.0034 -0.0004 0.0007 -0.0007
22 -0.0761 -0.0114 -0.0773 -0.0132 -0.0039 -0.0328 0.0013 0.0002
23 -0.0122 -0.0532 -0.0381 0.0007 -0.0013 0.0041 0.0003 -0.0001
24 -0.0819 -0.0364 -0.2794 -0.0007 0.0011 0.0017 0.0005 -0.0002
25 0.0010 -0.0005 -0.0001 0.0028 -0.0119 -0.0020 -0.0004 -0.0001
26 -0.0021 0.0003 0.0001 0.0068 -0.0071 -0.0029 -0.0004 0.0011
27 0.0031 0.0004 0.0021 0.0059 -0.0290 -0.0142 0.0002 -0.0004
28 -0.0013 -0.0007 -0.0032 -0.0114 0.0006 -0.0018 0.0011 0.0002
29 -0.0018 0.0001 -0.0029 0.0007 -0.0001 0.0057 0.0004 -0.0001
30 -0.0015 -0.0011 -0.0061 -0.0326 0.0006 -0.0009 0.0000 -0.0003
31 0.0003 0.0005 -0.0001 0.0009 0.0069 -0.0058 0.0018 0.0010
32 -0.0000 0.0004 -0.0003 0.0025 0.0006 -0.0016 0.0007 0.0023
33 0.0015 -0.0001 0.0022 0.0081 0.0213 -0.0225 -0.0008 0.0017
34 0.0010 -0.0001 0.0006 0.0028 -0.0006 0.0113 -0.0003 -0.0001
35 -0.0016 0.0019 -0.0001 -0.0056 -0.0106 -0.0296 -0.0001 0.0016
36 0.0005 0.0002 0.0013 -0.0057 -0.0026 -0.0128 -0.0004 0.0003
37 0.0002 -0.0003 -0.0004 0.0022 0.0060 -0.0064 0.0011 0.0026
38 -0.0003 0.0007 0.0001 -0.0115 -0.0219 0.0168 0.0011 -0.0063
39 0.0015 0.0005 0.0001 -0.0078 -0.0049 0.0051 0.0004 -0.0021
40 0.0012 0.0034 0.0015 -0.0135 0.0004 0.0001 0.0016 -0.0005
41 0.0006 -0.0045 -0.0020 0.0319 -0.0059 -0.0024 -0.0002 0.0015
42 0.0001 -0.0038 -0.0005 0.0107 0.0046 -0.0004 -0.0010 -0.0000
9 10 11 12 13 14 15 16
1 0.0076 -0.0195 -0.0008 -0.0095 -0.0197 0.0088 0.0036 -0.0736
2 0.0098 -0.0067 0.0025 -0.0022 0.0332 0.0004 -0.0012 0.0748
3 -0.0077 -0.0353 -0.0011 -0.0011 0.0135 -0.0027 0.0018 0.0276
4 0.0043 -0.0923 -0.0019 -0.0365 -0.0917 0.0356 0.0082 -0.0136
5 0.0095 -0.0017 -0.0752 -0.0247 0.0368 -0.1481 -0.0416 0.0300
6 -0.0417 -0.0384 -0.0269 -0.1612 0.0092 -0.0393 -0.0884 0.0124
7 -0.0239 0.0015 0.0011 0.0000 0.0014 0.0003 -0.0010 0.0015
8 -0.0520 -0.0030 -0.0086 0.0103 -0.0116 -0.0333 0.0226 0.0001
9 0.0749 0.0113 0.0282 -0.0263 0.0007 0.0052 -0.0014 -0.0009
10 0.0113 0.5736 -0.0095 -0.0320 0.0060 0.0014 0.0101 0.0010
11 0.0282 -0.0095 0.5761 -0.0047 -0.0094 -0.0062 -0.0321 0.0006
12 -0.0263 -0.0320 -0.0047 0.4686 -0.0023 -0.0119 -0.0174 -0.0002
13 0.0007 0.0060 -0.0094 -0.0023 0.5737 0.0293 0.0157 -0.0068
14 0.0052 0.0014 -0.0062 -0.0119 0.0293 0.4745 -0.0246 -0.0008
15 -0.0014 0.0101 -0.0321 -0.0174 0.0157 -0.0246 0.5692 -0.0012
16 -0.0009 0.0010 0.0006 -0.0002 -0.0068 -0.0008 -0.0012 0.0849
17 0.0001 -0.0001 0.0018 0.0019 0.0008 0.0007 0.0014 -0.0848
18 -0.0001 -0.0004 -0.0002 0.0002 0.0017 0.0004 0.0001 -0.0308
19 0.0029 0.0015 -0.0004 0.0005 0.0011 -0.0000 -0.0004 0.0039
20 -0.0004 -0.0001 0.0004 0.0002 -0.0002 0.0002 0.0007 -0.0106
21 0.0014 -0.0000 -0.0011 -0.0004 0.0011 -0.0007 -0.0002 -0.0058
22 -0.0003 -0.0073 -0.0003 0.0013 0.0017 -0.0021 -0.0010 0.0046
23 -0.0006 -0.0008 -0.0004 -0.0007 -0.0000 -0.0003 0.0002 -0.0103
24 0.0013 -0.0008 -0.0007 -0.0001 -0.0004 0.0008 -0.0006 -0.0023
25 0.0000 -0.0785 0.0787 0.0275 -0.0002 0.0008 -0.0010 -0.0003
26 0.0004 0.0767 -0.2552 -0.0782 -0.0027 0.0003 -0.0013 -0.0009
27 0.0010 0.0294 -0.0739 -0.0749 -0.0022 -0.0000 -0.0065 -0.0000
28 0.0004 -0.3128 -0.0015 0.0018 0.0011 -0.0013 0.0005 0.0010
29 0.0001 -0.0025 -0.0483 -0.0015 -0.0013 -0.0002 0.0003 -0.0009
30 0.0012 0.0052 -0.0010 -0.0469 -0.0004 0.0007 0.0007 0.0003
31 -0.0020 -0.0739 -0.0580 0.0498 0.0006 0.0002 0.0011 -0.0004
32 -0.0004 -0.0591 -0.1786 0.1122 -0.0009 0.0002 0.0008 -0.0005
33 -0.0057 0.0495 0.1123 -0.1445 0.0005 0.0009 0.0015 -0.0005
34 0.0001 -0.0003 0.0014 -0.0001 -0.0784 -0.0113 -0.0825 -0.0002
35 -0.0001 0.0025 -0.0048 -0.0013 -0.0128 -0.0507 -0.0319 -0.0011
36 0.0015 0.0038 -0.0024 0.0001 -0.0807 -0.0360 -0.2785 0.0000
37 -0.0005 -0.0000 -0.0003 -0.0001 -0.0736 -0.0599 0.0474 -0.0001
38 0.0002 -0.0001 0.0017 0.0008 -0.0600 -0.1911 0.1093 -0.0003
39 0.0019 0.0001 0.0003 0.0005 0.0476 0.1099 -0.1328 -0.0001
40 -0.0006 -0.0004 0.0001 -0.0006 -0.3120 -0.0014 0.0003 -0.0006
41 -0.0003 0.0004 0.0030 0.0018 -0.0061 -0.0454 0.0005 0.0024
42 -0.0003 0.0006 -0.0005 0.0000 0.0015 -0.0027 -0.0486 0.0016
17 18 19 20 21 22 23 24
1 0.0778 0.0280 -0.0817 -0.0654 0.0540 -0.0761 -0.0122 -0.0819
2 -0.2556 -0.0793 -0.0650 -0.1798 0.1075 -0.0114 -0.0532 -0.0364
3 -0.0777 -0.0771 0.0539 0.1082 -0.1358 -0.0773 -0.0381 -0.2794
4 0.0012 0.0009 -0.0124 -0.0019 0.0005 -0.0132 0.0007 -0.0007
5 -0.0052 0.0020 -0.0241 -0.0027 0.0034 -0.0039 -0.0013 0.0011
6 -0.0053 -0.0016 0.0179 -0.0003 -0.0004 -0.0328 0.0041 0.0017
7 -0.0005 -0.0005 -0.0058 -0.0005 0.0007 0.0013 0.0003 0.0005
8 0.0014 0.0003 -0.0023 0.0014 -0.0007 0.0002 -0.0001 -0.0002
9 0.0001 -0.0001 0.0029 -0.0004 0.0014 -0.0003 -0.0006 0.0013
10 -0.0001 -0.0004 0.0015 -0.0001 -0.0000 -0.0073 -0.0008 -0.0008
11 0.0018 -0.0002 -0.0004 0.0004 -0.0011 -0.0003 -0.0004 -0.0007
12 0.0019 0.0002 0.0005 0.0002 -0.0004 0.0013 -0.0007 -0.0001
13 0.0008 0.0017 0.0011 -0.0002 0.0011 0.0017 -0.0000 -0.0004
14 0.0007 0.0004 -0.0000 0.0002 -0.0007 -0.0021 -0.0003 0.0008
15 0.0014 0.0001 -0.0004 0.0007 -0.0002 -0.0010 0.0002 -0.0006
16 -0.0848 -0.0308 0.0039 -0.0106 -0.0058 0.0046 -0.0103 -0.0023
17 0.2769 0.0861 0.0067 -0.0197 -0.0073 0.0002 -0.0034 -0.0013
18 0.0861 0.0790 -0.0078 0.0168 0.0071 0.0104 -0.0271 -0.0090
19 0.0067 -0.0078 0.0891 0.0742 -0.0609 0.0051 0.0084 -0.0051
20 -0.0197 0.0168 0.0742 0.1948 -0.1211 0.0030 0.0038 -0.0026
21 -0.0073 0.0071 -0.0609 -0.1211 0.1452 0.0104 0.0216 -0.0164
22 0.0002 0.0104 0.0051 0.0030 0.0104 0.0836 0.0133 0.0896
23 -0.0034 -0.0271 0.0084 0.0038 0.0216 0.0133 0.0528 0.0402
24 -0.0013 -0.0090 -0.0051 -0.0026 -0.0164 0.0896 0.0402 0.3025
25 -0.0003 -0.0006 0.0001 -0.0001 0.0001 -0.0002 0.0005 0.0002
26 0.0007 0.0002 -0.0006 -0.0000 0.0006 -0.0003 0.0005 0.0006
27 0.0007 0.0004 -0.0001 -0.0001 0.0001 0.0003 0.0003 0.0002
28 0.0004 0.0004 -0.0004 -0.0002 0.0006 -0.0003 0.0001 0.0003
29 0.0003 -0.0005 -0.0010 -0.0005 -0.0004 -0.0008 0.0005 -0.0001
30 0.0003 0.0002 0.0001 -0.0003 0.0001 -0.0021 -0.0002 0.0001
31 0.0002 0.0003 -0.0005 0.0007 -0.0003 0.0008 -0.0008 0.0002
32 -0.0004 0.0002 0.0009 0.0010 -0.0003 0.0005 -0.0001 -0.0006
33 0.0002 -0.0000 -0.0002 -0.0003 0.0007 0.0000 0.0000 0.0004
34 -0.0001 -0.0005 0.0001 -0.0000 0.0000 -0.0002 0.0005 0.0003
35 -0.0001 0.0004 -0.0017 0.0005 0.0011 0.0008 0.0004 0.0000
36 0.0004 -0.0001 -0.0003 -0.0003 -0.0004 0.0009 0.0000 0.0009
37 -0.0001 -0.0002 -0.0001 0.0006 0.0002 0.0001 0.0002 0.0001
38 0.0004 -0.0001 0.0022 0.0008 -0.0011 0.0001 -0.0006 0.0004
39 -0.0003 -0.0000 0.0003 -0.0005 -0.0000 0.0005 -0.0004 -0.0004
40 -0.0001 0.0001 0.0005 -0.0003 0.0001 -0.0006 -0.0001 -0.0001
41 0.0003 -0.0001 0.0003 -0.0005 -0.0005 0.0002 -0.0009 -0.0003
42 0.0002 0.0005 -0.0001 -0.0002 -0.0002 0.0005 -0.0001 0.0002
25 26 27 28 29 30 31 32
1 0.0010 -0.0021 0.0031 -0.0013 -0.0018 -0.0015 0.0003 -0.0000
2 -0.0005 0.0003 0.0004 -0.0007 0.0001 -0.0011 0.0005 0.0004
3 -0.0001 0.0001 0.0021 -0.0032 -0.0029 -0.0061 -0.0001 -0.0003
4 0.0028 0.0068 0.0059 -0.0114 0.0007 -0.0326 0.0009 0.0025
5 -0.0119 -0.0071 -0.0290 0.0006 -0.0001 0.0006 0.0069 0.0006
6 -0.0020 -0.0029 -0.0142 -0.0018 0.0057 -0.0009 -0.0058 -0.0016
7 -0.0004 -0.0004 0.0002 0.0011 0.0004 0.0000 0.0018 0.0007
8 -0.0001 0.0011 -0.0004 0.0002 -0.0001 -0.0003 0.0010 0.0023
9 0.0000 0.0004 0.0010 0.0004 0.0001 0.0012 -0.0020 -0.0004
10 -0.0785 0.0767 0.0294 -0.3128 -0.0025 0.0052 -0.0739 -0.0591
11 0.0787 -0.2552 -0.0739 -0.0015 -0.0483 -0.0010 -0.0580 -0.1786
12 0.0275 -0.0782 -0.0749 0.0018 -0.0015 -0.0469 0.0498 0.1122
13 -0.0002 -0.0027 -0.0022 0.0011 -0.0013 -0.0004 0.0006 -0.0009
14 0.0008 0.0003 -0.0000 -0.0013 -0.0002 0.0007 0.0002 0.0002
15 -0.0010 -0.0013 -0.0065 0.0005 0.0003 0.0007 0.0011 0.0008
16 -0.0003 -0.0009 -0.0000 0.0010 -0.0009 0.0003 -0.0004 -0.0005
17 -0.0003 0.0007 0.0007 0.0004 0.0003 0.0003 0.0002 -0.0004
18 -0.0006 0.0002 0.0004 0.0004 -0.0005 0.0002 0.0003 0.0002
19 0.0001 -0.0006 -0.0001 -0.0004 -0.0010 0.0001 -0.0005 0.0009
20 -0.0001 -0.0000 -0.0001 -0.0002 -0.0005 -0.0003 0.0007 0.0010
21 0.0001 0.0006 0.0001 0.0006 -0.0004 0.0001 -0.0003 -0.0003
22 -0.0002 -0.0003 0.0003 -0.0003 -0.0008 -0.0021 0.0008 0.0005
23 0.0005 0.0005 0.0003 0.0001 0.0005 -0.0002 -0.0008 -0.0001
24 0.0002 0.0006 0.0002 0.0003 -0.0001 0.0001 0.0002 -0.0006
25 0.0808 -0.0854 -0.0288 -0.0098 0.0289 0.0104 0.0034 -0.0096
26 -0.0854 0.2763 0.0859 0.0007 0.0008 0.0013 0.0068 -0.0191
27 -0.0288 0.0859 0.0834 0.0003 0.0002 -0.0006 -0.0085 0.0172
28 -0.0098 0.0007 0.0003 0.3406 0.0013 -0.0004 -0.0084 -0.0006
29 0.0289 0.0008 0.0002 0.0013 0.0470 0.0011 -0.0228 0.0002
30 0.0104 0.0013 -0.0006 -0.0004 0.0011 0.0520 0.0207 -0.0016
31 0.0034 0.0068 -0.0085 -0.0084 -0.0228 0.0207 0.0759 0.0654
32 -0.0096 -0.0191 0.0172 -0.0006 0.0002 -0.0016 0.0654 0.1928
33 -0.0050 -0.0069 0.0075 0.0011 -0.0010 0.0004 -0.0544 -0.1256
34 0.0008 0.0005 0.0011 0.0004 -0.0000 -0.0003 -0.0003 0.0003
35 0.0003 0.0003 -0.0021 0.0000 -0.0008 0.0004 0.0006 -0.0002
36 0.0004 -0.0002 0.0004 -0.0010 -0.0001 0.0002 -0.0003 0.0006
37 -0.0001 0.0002 -0.0001 -0.0001 -0.0002 0.0000 0.0004 0.0001
38 0.0002 0.0000 -0.0000 -0.0004 0.0008 0.0006 0.0001 0.0006
39 0.0001 0.0001 0.0003 -0.0002 0.0004 -0.0002 -0.0009 -0.0009
40 -0.0001 -0.0001 -0.0006 0.0013 0.0002 0.0012 0.0004 -0.0005
41 -0.0006 -0.0002 0.0005 -0.0007 -0.0002 -0.0009 -0.0003 0.0005
42 -0.0004 0.0002 0.0000 -0.0007 -0.0002 0.0001 0.0003 0.0007
33 34 35 36 37 38 39 40
1 0.0015 0.0010 -0.0016 0.0005 0.0002 -0.0003 0.0015 0.0012
2 -0.0001 -0.0001 0.0019 0.0002 -0.0003 0.0007 0.0005 0.0034
3 0.0022 0.0006 -0.0001 0.0013 -0.0004 0.0001 0.0001 0.0015
4 0.0081 0.0028 -0.0056 -0.0057 0.0022 -0.0115 -0.0078 -0.0135
5 0.0213 -0.0006 -0.0106 -0.0026 0.0060 -0.0219 -0.0049 0.0004
6 -0.0225 0.0113 -0.0296 -0.0128 -0.0064 0.0168 0.0051 0.0001
7 -0.0008 -0.0003 -0.0001 -0.0004 0.0011 0.0011 0.0004 0.0016
8 0.0017 -0.0001 0.0016 0.0003 0.0026 -0.0063 -0.0021 -0.0005
9 -0.0057 0.0001 -0.0001 0.0015 -0.0005 0.0002 0.0019 -0.0006
10 0.0495 -0.0003 0.0025 0.0038 -0.0000 -0.0001 0.0001 -0.0004
11 0.1123 0.0014 -0.0048 -0.0024 -0.0003 0.0017 0.0003 0.0001
12 -0.1445 -0.0001 -0.0013 0.0001 -0.0001 0.0008 0.0005 -0.0006
13 0.0005 -0.0784 -0.0128 -0.0807 -0.0736 -0.0600 0.0476 -0.3120
14 0.0009 -0.0113 -0.0507 -0.0360 -0.0599 -0.1911 0.1099 -0.0014
15 0.0015 -0.0825 -0.0319 -0.2785 0.0474 0.1093 -0.1328 0.0003
16 -0.0005 -0.0002 -0.0011 0.0000 -0.0001 -0.0003 -0.0001 -0.0006
17 0.0002 -0.0001 -0.0001 0.0004 -0.0001 0.0004 -0.0003 -0.0001
18 -0.0000 -0.0005 0.0004 -0.0001 -0.0002 -0.0001 -0.0000 0.0001
19 -0.0002 0.0001 -0.0017 -0.0003 -0.0001 0.0022 0.0003 0.0005
20 -0.0003 -0.0000 0.0005 -0.0003 0.0006 0.0008 -0.0005 -0.0003
21 0.0007 0.0000 0.0011 -0.0004 0.0002 -0.0011 -0.0000 0.0001
22 0.0000 -0.0002 0.0008 0.0009 0.0001 0.0001 0.0005 -0.0006
23 0.0000 0.0005 0.0004 0.0000 0.0002 -0.0006 -0.0004 -0.0001
24 0.0004 0.0003 0.0000 0.0009 0.0001 0.0004 -0.0004 -0.0001
25 -0.0050 0.0008 0.0003 0.0004 -0.0001 0.0002 0.0001 -0.0001
26 -0.0069 0.0005 0.0003 -0.0002 0.0002 0.0000 0.0001 -0.0001
27 0.0075 0.0011 -0.0021 0.0004 -0.0001 -0.0000 0.0003 -0.0006
28 0.0011 0.0004 0.0000 -0.0010 -0.0001 -0.0004 -0.0002 0.0013
29 -0.0010 -0.0000 -0.0008 -0.0001 -0.0002 0.0008 0.0004 0.0002
30 0.0004 -0.0003 0.0004 0.0002 0.0000 0.0006 -0.0002 0.0012
31 -0.0544 -0.0003 0.0006 -0.0003 0.0004 0.0001 -0.0009 0.0004
32 -0.1256 0.0003 -0.0002 0.0006 0.0001 0.0006 -0.0009 -0.0005
33 0.1606 0.0002 -0.0004 -0.0006 -0.0002 -0.0017 0.0003 0.0006
34 0.0002 0.0807 0.0114 0.0894 0.0032 0.0027 0.0098 -0.0093
35 -0.0004 0.0114 0.0567 0.0411 0.0091 0.0048 0.0231 -0.0008
36 -0.0006 0.0894 0.0411 0.3024 -0.0055 -0.0021 -0.0165 -0.0003
37 -0.0002 0.0032 0.0091 -0.0055 0.0756 0.0667 -0.0530 -0.0089
38 -0.0017 0.0027 0.0048 -0.0021 0.0667 0.2102 -0.1225 -0.0010
39 0.0003 0.0098 0.0231 -0.0165 -0.0530 -0.1225 0.1423 0.0005
40 0.0006 -0.0093 -0.0008 -0.0003 -0.0089 -0.0010 0.0005 0.3404
41 0.0012 -0.0044 -0.0002 0.0011 -0.0240 0.0013 -0.0007 0.0005
42 -0.0000 -0.0303 -0.0006 0.0017 0.0188 -0.0003 -0.0006 -0.0020
41 42
1 0.0006 0.0001
2 -0.0045 -0.0038
3 -0.0020 -0.0005
4 0.0319 0.0107
5 -0.0059 0.0046
6 -0.0024 -0.0004
7 -0.0002 -0.0010
8 0.0015 -0.0000
9 -0.0003 -0.0003
10 0.0004 0.0006
11 0.0030 -0.0005
12 0.0018 0.0000
13 -0.0061 0.0015
14 -0.0454 -0.0027
15 0.0005 -0.0486
16 0.0024 0.0016
17 0.0003 0.0002
18 -0.0001 0.0005
19 0.0003 -0.0001
20 -0.0005 -0.0002
21 -0.0005 -0.0002
22 0.0002 0.0005
23 -0.0009 -0.0001
24 -0.0003 0.0002
25 -0.0006 -0.0004
26 -0.0002 0.0002
27 0.0005 0.0000
28 -0.0007 -0.0007
29 -0.0002 -0.0002
30 -0.0009 0.0001
31 -0.0003 0.0003
32 0.0005 0.0007
33 0.0012 -0.0000
34 -0.0044 -0.0303
35 -0.0002 -0.0006
36 0.0011 0.0017
37 -0.0240 0.0188
38 0.0013 -0.0003
39 -0.0007 -0.0006
40 0.0005 -0.0020
41 0.0511 0.0025
42 0.0025 0.0481
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.0519 [ -0.2493]
d_dipole_x/ = -0.0227 [ -0.1089]
d_dipole_x/ = 0.0184 [ 0.0884]
d_dipole_x/ = 0.2930 [ 1.4076]
d_dipole_x/ = 0.1985 [ 0.9533]
d_dipole_x/ = -0.1615 [ -0.7759]
d_dipole_x/ = -0.2981 [ -1.4320]
d_dipole_x/ = -0.1401 [ -0.6730]
d_dipole_x/ = 0.1153 [ 0.5537]
d_dipole_x/ = 0.0036 [ 0.0173]
d_dipole_x/ = -0.0269 [ -0.1294]
d_dipole_x/ = -0.0512 [ -0.2462]
d_dipole_x/ = 0.0037 [ 0.0179]
d_dipole_x/ = 0.0463 [ 0.2223]
d_dipole_x/ = 0.0402 [ 0.1930]
d_dipole_x/ = 0.0372 [ 0.1788]
d_dipole_x/ = 0.0616 [ 0.2957]
d_dipole_x/ = 0.0155 [ 0.0746]
d_dipole_x/ = 0.0095 [ 0.0458]
d_dipole_x/ = -0.0563 [ -0.2705]
d_dipole_x/ = 0.0457 [ 0.2193]
d_dipole_x/ = 0.0336 [ 0.1614]
d_dipole_x/ = -0.0010 [ -0.0047]
d_dipole_x/ = -0.0636 [ -0.3055]
d_dipole_x/ = 0.0411 [ 0.1972]
d_dipole_x/ = 0.0566 [ 0.2720]
d_dipole_x/ = 0.0016 [ 0.0077]
d_dipole_x/ = -0.1231 [ -0.5911]
d_dipole_x/ = 0.0082 [ 0.0396]
d_dipole_x/ = 0.0223 [ 0.1071]
d_dipole_x/ = 0.0529 [ 0.2540]
d_dipole_x/ = -0.0537 [ -0.2579]
d_dipole_x/ = 0.0276 [ 0.1328]
d_dipole_x/ = 0.0414 [ 0.1987]
d_dipole_x/ = 0.0127 [ 0.0608]
d_dipole_x/ = -0.0544 [ -0.2613]
d_dipole_x/ = 0.0527 [ 0.2532]
d_dipole_x/ = -0.0402 [ -0.1931]
d_dipole_x/ = 0.0451 [ 0.2168]
d_dipole_x/ = -0.1220 [ -0.5861]
d_dipole_x/ = -0.0210 [ -0.1009]
d_dipole_x/ = -0.0124 [ -0.0596]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0409 [ 0.1966]
d_dipole_y/ = 0.0027 [ 0.0129]
d_dipole_y/ = 0.0230 [ 0.1104]
d_dipole_y/ = 0.1979 [ 0.9505]
d_dipole_y/ = 0.6366 [ 3.0576]
d_dipole_y/ = -0.3543 [ -1.7019]
d_dipole_y/ = -0.1478 [ -0.7100]
d_dipole_y/ = -0.5337 [ -2.5637]
d_dipole_y/ = 0.2526 [ 1.2131]
d_dipole_y/ = -0.0573 [ -0.2750]
d_dipole_y/ = -0.0221 [ -0.1063]
d_dipole_y/ = -0.0445 [ -0.2138]
d_dipole_y/ = -0.0168 [ -0.0805]
d_dipole_y/ = -0.0274 [ -0.1316]
d_dipole_y/ = 0.0314 [ 0.1508]
d_dipole_y/ = 0.0356 [ 0.1710]
d_dipole_y/ = -0.0864 [ -0.4148]
d_dipole_y/ = -0.0651 [ -0.3126]
d_dipole_y/ = -0.0547 [ -0.2626]
d_dipole_y/ = -0.0343 [ -0.1648]
d_dipole_y/ = 0.0948 [ 0.4554]
d_dipole_y/ = -0.0018 [ -0.0087]
d_dipole_y/ = 0.0711 [ 0.3414]
d_dipole_y/ = -0.0264 [ -0.1266]
d_dipole_y/ = 0.0708 [ 0.3399]
d_dipole_y/ = -0.0824 [ -0.3958]
d_dipole_y/ = -0.0435 [ -0.2089]
d_dipole_y/ = -0.0063 [ -0.0304]
d_dipole_y/ = 0.0654 [ 0.3144]
d_dipole_y/ = -0.0084 [ -0.0405]
d_dipole_y/ = -0.0529 [ -0.2539]
d_dipole_y/ = -0.0343 [ -0.1646]
d_dipole_y/ = 0.0893 [ 0.4289]
d_dipole_y/ = 0.0035 [ 0.0167]
d_dipole_y/ = 0.0580 [ 0.2787]
d_dipole_y/ = -0.0355 [ -0.1703]
d_dipole_y/ = -0.0386 [ -0.1853]
d_dipole_y/ = -0.0745 [ -0.3576]
d_dipole_y/ = 0.0836 [ 0.4017]
d_dipole_y/ = 0.0059 [ 0.0285]
d_dipole_y/ = 0.0579 [ 0.2780]
d_dipole_y/ = -0.0115 [ -0.0555]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0335 [ -0.1609]
d_dipole_z/ = 0.0225 [ 0.1080]
d_dipole_z/ = 0.0119 [ 0.0571]
d_dipole_z/ = -0.1614 [ -0.7751]
d_dipole_z/ = -0.3547 [ -1.7038]
d_dipole_z/ = 0.4911 [ 2.3588]
d_dipole_z/ = 0.1205 [ 0.5788]
d_dipole_z/ = 0.2504 [ 1.2030]
d_dipole_z/ = -0.4331 [ -2.0804]
d_dipole_z/ = 0.0053 [ 0.0254]
d_dipole_z/ = 0.0328 [ 0.1577]
d_dipole_z/ = -0.0347 [ -0.1666]
d_dipole_z/ = 0.0550 [ 0.2643]
d_dipole_z/ = -0.0532 [ -0.2554]
d_dipole_z/ = -0.0245 [ -0.1175]
d_dipole_z/ = 0.0063 [ 0.0303]
d_dipole_z/ = -0.0616 [ -0.2957]
d_dipole_z/ = 0.0527 [ 0.2530]
d_dipole_z/ = 0.0449 [ 0.2155]
d_dipole_z/ = 0.0935 [ 0.4491]
d_dipole_z/ = 0.0060 [ 0.0289]
d_dipole_z/ = -0.0373 [ -0.1790]
d_dipole_z/ = -0.0313 [ -0.1505]
d_dipole_z/ = -0.1018 [ -0.4892]
d_dipole_z/ = 0.0105 [ 0.0504]
d_dipole_z/ = -0.0644 [ -0.3095]
d_dipole_z/ = 0.0401 [ 0.1926]
d_dipole_z/ = -0.0081 [ -0.0390]
d_dipole_z/ = -0.0051 [ -0.0247]
d_dipole_z/ = 0.0552 [ 0.2651]
d_dipole_z/ = 0.0285 [ 0.1370]
d_dipole_z/ = 0.0907 [ 0.4354]
d_dipole_z/ = -0.0408 [ -0.1960]
d_dipole_z/ = -0.0713 [ -0.3427]
d_dipole_z/ = -0.0147 [ -0.0705]
d_dipole_z/ = -0.0967 [ -0.4644]
d_dipole_z/ = 0.0460 [ 0.2211]
d_dipole_z/ = 0.0813 [ 0.3906]
d_dipole_z/ = 0.0021 [ 0.0101]
d_dipole_z/ = 0.0035 [ 0.0167]
d_dipole_z/ = -0.0130 [ -0.0624]
d_dipole_z/ = 0.0612 [ 0.2940]
triangle hessian written to /anfhome/eric.bylaska/Work/SNWC/arrows-189260/dft-b3lyp-189260.hess
derivative dipole written to /anfhome/eric.bylaska/Work/SNWC/arrows-189260/dft-b3lyp-189260.fd_ddipole
Deleting state for dft with suffix hess
/anfhome/eric.bylaska/Work/SNWC/arrows-189260/dft-b3lyp-189260.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 -3.1116119D+00 -4.1638537D-01 3.3948198D-01 1.2000000D+01
C 2 -2.3620484D-01 -5.1768250D-01 4.2226626D-01 1.2000000D+01
Cl 3 9.4087104D-01 2.0623729D+00 -1.6821079D+00 3.4968850D+01
C 4 7.8394915D-01 2.4234909D-02 3.0586835D+00 1.2000000D+01
C 5 7.8389794D-01 -2.9914495D+00 -6.3847591D-01 1.2000000D+01
H 6 -3.8106950D+00 1.3962080D+00 1.0156040D+00 1.0078250D+00
H 7 -3.8802480D+00 -1.9013012D+00 1.5507335D+00 1.0078250D+00
H 8 -3.8104847D+00 -7.1473861D-01 -1.5720313D+00 1.0078250D+00
H 9 1.1430732D-01 1.8401581D+00 3.7553365D+00 1.0078250D+00
H 10 2.8408766D+00 3.7782041D-02 3.0707476D+00 1.0078250D+00
H 11 1.3683677D-01 -1.4468470D+00 4.3548840D+00 1.0078250D+00
H 12 1.1406716D-01 -3.3091464D+00 -2.5572304D+00 1.0078250D+00
H 13 1.3672071D-01 -4.5565400D+00 5.4240951D-01 1.0078250D+00
H 14 2.8408215D+00 -3.0009033D+00 -6.5425610D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.82948D+01
2 -7.02441D-01 4.81790D+01
3 6.08483D-01 7.16629D-01 4.84686D+01
4 -1.49152D+01 7.78004D-01 -6.26132D-01 3.79592D+01
5 8.98080D-01 -6.01893D+00 -5.87611D-01 -3.55423D+00 3.18042D+01
6 -7.29613D-01 -5.84210D-01 -6.25103D+00 2.89378D+00 6.34976D+00 3.44109D+01
7 -7.13511D-01 -1.23984D+00 1.02378D+00 -1.74384D+00 -2.38206D-01 1.79889D-01 1.31172D+00
8 -4.31930D-01 -5.83652D-01 4.87270D-01 -2.63877D-01 -2.21537D+00 4.54283D-01 8.34466D-01 2.74744D+00
9 3.69683D-01 4.76698D-01 -3.75184D-01 2.09834D-01 4.61632D-01 -2.03501D+00 -6.82281D-01 -1.48630D+00 2.14089D+00
10 -1.62647D+00 -5.61608D-01 -2.94407D+00 -7.69335D+00 -1.40654D-01 -3.19852D+00 7.38548D-02 -1.45583D-01 5.52722D-01 4.78022D+01
11 -6.85081D-02 2.05870D-01 -9.02215D-02 -1.62235D-01 -6.26678D+00 -2.24029D+00 5.34039D-02 -4.19453D-01 1.37555D+00 -7.91939D-01
12 -7.87701D-01 -1.80240D-01 -9.46622D-02 -3.03867D+00 -2.05753D+00 -1.34321D+01 1.50559D-03 5.02816D-01 -1.28483D+00 -2.66547D+00
13 -1.64173D+00 2.76536D+00 1.12490D+00 -7.64166D+00 3.07027D+00 7.66705D-01 6.72895D-02 -5.66779D-01 3.28964D-02 4.97215D-01
14 7.29985D-01 3.32794D-02 -2.23137D-01 2.96915D+00 -1.23452D+01 -3.27252D+00 1.57162D-02 -1.62360D+00 2.53642D-01 1.17606D-01
15 3.04000D-01 -9.60840D-02 1.49322D-01 6.85157D-01 -3.46769D+00 -7.36907D+00 -5.02404D-02 1.10249D+00 -6.93272D-02 8.43228D-01
16 -2.11731D+01 2.15183D+01 7.94812D+00 -3.91137D+00 8.62468D+00 3.55541D+00 2.47129D-01 1.10369D-02 -1.43744D-01 2.82049D-01
17 2.23658D+01 -7.35015D+01 -2.23436D+01 3.33168D-01 -1.49392D+00 -1.52095D+00 -8.50320D-02 2.36613D-01 1.80690D-02 -2.03406D-02
18 8.05220D+00 -2.28165D+01 -2.21699D+01 2.52412D-01 5.83615D-01 -4.66944D-01 -7.71148D-02 5.77909D-02 -1.69742D-02 -1.08012D-01
19 -2.35070D+01 -1.86971D+01 1.54946D+01 -3.56896D+00 -6.92434D+00 5.14186D+00 -9.71531D-01 -3.94945D-01 4.85321D-01 4.17556D-01
20 -1.88024D+01 -5.17036D+01 3.11089D+01 -5.55738D-01 -7.75672D-01 -8.72202D-02 -7.88272D-02 2.39687D-01 -6.21472D-02 -3.79884D-02
21 1.55363D+01 3.09135D+01 -3.90522D+01 1.53905D-01 9.88801D-01 -1.12447D-01 1.12190D-01 -1.19441D-01 2.39441D-01 -8.07866D-03
22 -2.18835D+01 -3.26733D+00 -2.22416D+01 -3.79284D+00 -1.13397D+00 -9.43419D+00 2.15529D-01 3.67906D-02 -4.93532D-02 -2.11057D+00
23 -3.51519D+00 -1.53038D+01 -1.09531D+01 2.06184D-01 -3.75029D-01 1.18105D+00 4.39707D-02 -1.45859D-02 -9.35370D-02 -2.28441D-01
24 -2.35527D+01 -1.04739D+01 -8.03548D+01 -2.12410D-01 3.10162D-01 4.99201D-01 8.34376D-02 -2.85268D-02 2.16726D-01 -2.26577D-01
25 2.75223D-01 -1.37563D-01 -3.08498D-02 8.04827D-01 -3.43451D+00 -5.87221D-01 -6.32640D-02 -2.03486D-02 6.97328D-03 -2.25617D+01
26 -6.14572D-01 8.15620D-02 1.52101D-02 1.95921D+00 -2.03823D+00 -8.30634D-01 -7.07168D-02 1.77556D-01 6.83153D-02 2.20568D+01
27 8.95451D-01 1.09230D-01 6.16148D-01 1.69627D+00 -8.33205D+00 -4.09343D+00 3.07137D-02 -5.93404D-02 1.73759D-01 8.45060D+00
28 -3.68983D-01 -1.95928D-01 -9.33460D-01 -3.28353D+00 1.67595D-01 -5.31456D-01 1.79971D-01 3.74076D-02 6.77805D-02 -8.99453D+01
29 -5.10004D-01 1.88910D-02 -8.47373D-01 2.14244D-01 -3.81183D-02 1.64410D+00 6.70427D-02 -1.43125D-02 1.16149D-02 -7.29767D-01
30 -4.28643D-01 -3.29944D-01 -1.75419D+00 -9.38225D+00 1.72982D-01 -2.57612D-01 1.57450D-04 -5.85990D-02 2.07813D-01 1.49615D+00
31 9.08620D-02 1.52104D-01 -4.13171D-02 2.55009D-01 1.99655D+00 -1.67422D+00 2.95742D-01 1.70452D-01 -3.35776D-01 -2.12515D+01
32 -8.84810D-03 1.22459D-01 -8.04152D-02 7.23364D-01 1.80836D-01 -4.51498D-01 1.25881D-01 3.83734D-01 -7.00232D-02 -1.69928D+01
33 4.38833D-01 -3.96372D-02 6.27913D-01 2.34290D+00 6.13885D+00 -6.48249D+00 -1.35764D-01 2.81214D-01 -9.52350D-01 1.42428D+01
34 2.78486D-01 -3.96389D-02 1.80282D-01 7.98195D-01 -1.66905D-01 3.26089D+00 -5.12965D-02 -2.51966D-02 2.49549D-02 -7.96515D-02
35 -4.56682D-01 5.48722D-01 -2.58080D-02 -1.62052D+00 -3.05951D+00 -8.50641D+00 -2.26336D-02 2.63337D-01 -1.32826D-02 7.27204D-01
36 1.32297D-01 6.51784D-02 3.76891D-01 -1.64031D+00 -7.47000D-01 -3.69414D+00 -7.43866D-02 5.53334D-02 2.46988D-01 1.08254D+00
37 5.00675D-02 -8.61368D-02 -1.08147D-01 6.35090D-01 1.72780D+00 -1.85026D+00 1.86578D-01 4.35060D-01 -8.15188D-02 -4.83122D-03
38 -7.42514D-02 2.14923D-01 1.95517D-02 -3.30830D+00 -6.29376D+00 4.82588D+00 1.80631D-01 -1.05309D+00 3.47072D-02 -1.46297D-02
39 4.28895D-01 1.39579D-01 2.67309D-02 -2.25668D+00 -1.39614D+00 1.46224D+00 6.16992D-02 -3.59644D-01 3.19463D-01 3.16225D-02
40 3.52148D-01 9.68824D-01 4.34318D-01 -3.86991D+00 1.24986D-01 3.13844D-02 2.68831D-01 -8.87227D-02 -1.04194D-01 -1.08675D-01
41 1.61838D-01 -1.28741D+00 -5.88601D-01 9.16467D+00 -1.69536D+00 -6.79402D-01 -2.96882D-02 2.57492D-01 -5.09110D-02 1.03268D-01
42 3.85542D-02 -1.08783D+00 -1.44756D-01 3.06310D+00 1.32673D+00 -1.28953D-01 -1.61235D-01 -5.71563D-03 -4.93585D-02 1.71136D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 4.80115D+01
12 -3.94574D-01 3.90485D+01
13 -7.86324D-01 -1.94574D-01 4.78104D+01
14 -5.18423D-01 -9.94592D-01 2.43954D+00 3.95446D+01
15 -2.67701D+00 -1.44689D+00 1.30539D+00 -2.04673D+00 4.74366D+01
16 1.60605D-01 -5.95388D-02 -1.94301D+00 -2.23250D-01 -3.42845D-01 8.42254D+01
17 5.09266D-01 5.60533D-01 2.44072D-01 2.04187D-01 3.97762D-01 -8.41195D+01 2.74712D+02
18 -5.46778D-02 6.76428D-02 4.82125D-01 1.25462D-01 3.67159D-02 -3.06081D+01 8.53839D+01 7.84263D+01
19 -1.26076D-01 1.37654D-01 3.24781D-01 -1.84862D-04 -1.11910D-01 3.85299D+00 6.63912D+00 -7.73718D+00 8.84222D+01
20 1.09179D-01 5.85806D-02 -4.96913D-02 5.48482D-02 1.94541D-01 -1.05613D+01 -1.95548D+01 1.66471D+01 7.36642D+01 1.93286D+02
21 -3.06635D-01 -1.03377D-01 3.09309D-01 -2.10452D-01 -5.43430D-02 -5.79595D+00 -7.28330D+00 7.08578D+00 -6.04233D+01 -1.20205D+02
22 -8.74655D-02 3.82498D-01 4.88571D-01 -6.11831D-01 -2.90215D-01 4.61337D+00 2.07892D-01 1.02796D+01 5.05152D+00 2.95172D+00
23 -1.05388D-01 -1.92912D-01 -1.32556D-02 -7.98117D-02 5.59910D-02 -1.01719D+01 -3.37219D+00 -2.68455D+01 8.33593D+00 3.77315D+00
24 -2.13215D-01 -3.49931D-02 -1.15820D-01 2.40971D-01 -1.59926D-01 -2.32263D+00 -1.32859D+00 -8.96486D+00 -5.07226D+00 -2.53511D+00
25 2.26249D+01 7.89518D+00 -4.66349D-02 2.22946D-01 -2.97936D-01 -2.77901D-01 -2.90976D-01 -6.10907D-01 1.26620D-01 -1.32458D-01
26 -7.33961D+01 -2.24869D+01 -7.66668D-01 7.65387D-02 -3.63774D-01 -8.52539D-01 6.82147D-01 1.66369D-01 -6.04634D-01 -2.94186D-02
27 -2.12513D+01 -2.15494D+01 -6.35781D-01 -5.37110D-03 -1.85831D+00 -2.71363D-02 6.81026D-01 3.92757D-01 -1.15088D-01 -1.08497D-01
28 -4.31595D-01 5.07657D-01 3.23082D-01 -3.68060D-01 1.48861D-01 9.68100D-01 3.66356D-01 3.65184D-01 -4.03215D-01 -1.68640D-01
29 -1.38906D+01 -4.31508D-01 -3.59701D-01 -4.81021D-02 7.53773D-02 -8.80636D-01 3.43351D-01 -5.00472D-01 -1.03812D+00 -5.09399D-01
30 -2.89536D-01 -1.34827D+01 -1.26045D-01 1.97995D-01 2.02024D-01 2.91144D-01 2.95312D-01 2.17694D-01 5.51209D-02 -3.25159D-01
31 -1.66649D+01 1.43315D+01 1.73286D-01 5.08124D-02 3.14083D-01 -3.89699D-01 2.39596D-01 3.14955D-01 -4.78419D-01 7.00192D-01
32 -5.13542D+01 3.22496D+01 -2.54530D-01 5.47756D-02 2.31818D-01 -4.69526D-01 -3.53553D-01 2.18908D-01 9.36054D-01 1.04133D+00
33 3.22806D+01 -4.15380D+01 1.31024D-01 2.53519D-01 4.31107D-01 -4.52937D-01 1.87428D-01 -4.95950D-02 -2.27743D-01 -2.93308D-01
34 4.14611D-01 -3.86805D-02 -2.25306D+01 -3.25352D+00 -2.37109D+01 -1.87408D-01 -8.79781D-02 -5.32769D-01 8.98690D-02 -4.46257D-02
35 -1.36815D+00 -3.68846D-01 -3.68128D+00 -1.45732D+01 -9.17571D+00 -1.11428D+00 -8.15546D-02 4.20692D-01 -1.65104D+00 5.07170D-01
36 -6.77130D-01 3.61566D-02 -2.31985D+01 -1.03516D+01 -8.00839D+01 1.50929D-02 3.73465D-01 -1.07165D-01 -3.22853D-01 -3.01225D-01
37 -1.00391D-01 -3.46986D-02 -2.11555D+01 -1.72380D+01 1.36176D+01 -1.28905D-01 -7.55251D-02 -1.52340D-01 -1.03120D-01 5.50761D-01
38 4.75657D-01 2.26153D-01 -1.72636D+01 -5.49468D+01 3.14315D+01 -2.52342D-01 4.33768D-01 -6.01143D-02 2.17612D+00 8.01664D-01
39 8.83465D-02 1.53441D-01 1.36946D+01 3.15915D+01 -3.81965D+01 -6.31547D-02 -2.55555D-01 -3.04651D-02 3.27638D-01 -5.04369D-01
40 2.30565D-02 -1.83716D-01 -8.97251D+01 -3.90176D-01 8.28381D-02 -6.17101D-01 -8.16434D-02 5.77462D-02 4.60100D-01 -3.37048D-01
41 8.66060D-01 5.05240D-01 -1.75205D+00 -1.30687D+01 1.37759D-01 2.40354D+00 3.14802D-01 -1.39430D-01 2.92496D-01 -5.22762D-01
42 -1.55167D-01 1.37754D-02 4.43661D-01 -7.66292D-01 -1.39675D+01 1.54005D+00 1.72387D-01 4.81005D-01 -9.84045D-02 -1.56158D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.44056D+02
22 1.03532D+01 8.29844D+01
23 2.14062D+01 1.32305D+01 5.24131D+01
24 -1.62552D+01 8.89405D+01 3.99316D+01 3.00144D+02
25 7.23134D-02 -1.96923D-01 5.28270D-01 1.67418D-01 8.01427D+01
26 5.67211D-01 -3.32771D-01 4.78894D-01 5.80232D-01 -8.47759D+01 2.74170D+02
27 8.82493D-02 3.17154D-01 2.92746D-01 2.09891D-01 -2.85363D+01 8.52497D+01 8.27991D+01
28 5.63286D-01 -3.43792D-01 1.43481D-01 3.16946D-01 -9.75516D+00 6.74483D-01 3.32577D-01 3.37943D+02
29 -3.69175D-01 -8.38546D-01 5.30909D-01 -6.43618D-02 2.86586D+01 7.90640D-01 1.96758D-01 1.26220D+00 4.66069D+01
30 1.17100D-01 -2.07769D+00 -1.88980D-01 6.18265D-02 1.03341D+01 1.28941D+00 -6.04972D-01 -4.00712D-01 1.06782D+00 5.15495D+01
31 -2.67336D-01 8.17183D-01 -8.04468D-01 1.97538D-01 3.35516D+00 6.71021D+00 -8.40182D+00 -8.31853D+00 -2.26278D+01 2.05565D+01
32 -2.73829D-01 5.06729D-01 -1.27149D-01 -5.67347D-01 -9.48633D+00 -1.89967D+01 1.70898D+01 -5.54170D-01 2.09874D-01 -1.55459D+00
33 7.04713D-01 9.22870D-04 4.37720D-02 3.96127D-01 -4.95297D+00 -6.86024D+00 7.46538D+00 1.04360D+00 -9.47843D-01 4.22850D-01
34 3.21553D-02 -1.98041D-01 4.87273D-01 3.46588D-01 8.41331D-01 4.70723D-01 1.09613D+00 3.97471D-01 -6.90719D-03 -2.64697D-01
35 1.05351D+00 7.91736D-01 4.34988D-01 4.27522D-02 2.53132D-01 3.26130D-01 -2.08698D+00 1.19828D-02 -7.72022D-01 4.38005D-01
36 -3.90940D-01 8.75752D-01 4.53349D-02 8.83389D-01 3.89859D-01 -2.12001D-01 4.39273D-01 -1.03664D+00 -1.06302D-01 1.62880D-01
37 1.70437D-01 6.06304D-02 2.08938D-01 8.23457D-02 -7.35567D-02 1.62121D-01 -8.21006D-02 -9.02777D-02 -1.51323D-01 4.37166D-02
38 -1.05143D+00 7.16580D-02 -5.76795D-01 3.70889D-01 1.75178D-01 9.91585D-03 -3.56342D-02 -3.50006D-01 7.87428D-01 5.67339D-01
39 -3.55889D-02 5.35371D-01 -4.06089D-01 -4.32361D-01 1.27007D-01 8.64349D-02 2.78382D-01 -2.12506D-01 3.94730D-01 -1.59311D-01
40 1.44353D-01 -5.69694D-01 -8.23019D-02 -1.47886D-01 -4.97790D-02 -6.62003D-02 -6.10092D-01 1.24797D+00 2.01031D-01 1.20189D+00
41 -4.77995D-01 2.02394D-01 -8.49839D-01 -2.83695D-01 -5.48737D-01 -1.66240D-01 4.68088D-01 -6.84133D-01 -1.92102D-01 -8.44293D-01
42 -1.87833D-01 5.37365D-01 -1.40507D-01 2.44100D-01 -3.78721D-01 2.39847D-01 6.01421D-03 -6.50027D-01 -2.09525D-01 1.21030D-01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 7.52841D+01
32 6.48853D+01 1.91338D+02
33 -5.39372D+01 -1.24599D+02 1.59329D+02
34 -2.76153D-01 3.05368D-01 1.71179D-01 8.00591D+01
35 5.77787D-01 -1.55093D-01 -3.67601D-01 1.12722D+01 5.62259D+01
36 -3.27534D-01 6.01972D-01 -6.09815D-01 8.86867D+01 4.07931D+01 3.00055D+02
37 3.55908D-01 6.59154D-02 -2.04320D-01 3.12909D+00 9.04526D+00 -5.46566D+00 7.50088D+01
38 1.14669D-01 6.26041D-01 -1.71093D+00 2.70891D+00 4.74354D+00 -2.08616D+00 6.61971D+01 2.08594D+02
39 -8.66698D-01 -9.35143D-01 3.18062D-01 9.69800D+00 2.29228D+01 -1.63328D+01 -5.26215D+01 -1.21583D+02 1.41215D+02
40 3.70781D-01 -4.48527D-01 6.40668D-01 -9.18877D+00 -7.57184D-01 -3.09659D-01 -8.84139D+00 -9.63328D-01 4.92170D-01 3.37726D+02
41 -3.08168D-01 4.96466D-01 1.14478D+00 -4.38268D+00 -2.21032D-01 1.08301D+00 -2.38159D+01 1.33165D+00 -7.29199D-01 5.36688D-01
42 3.23441D-01 7.23245D-01 -3.61637D-02 -3.00483D+01 -6.20698D-01 1.64638D+00 1.86806D+01 -3.35730D-01 -5.68506D-01 -1.94731D+00
41 42
----- ----- ----- ----- -----
41 5.06915D+01
42 2.47569D+00 4.76782D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -84.32 -78.65 -35.29 34.84 74.75 98.13
1 0.00463 0.03307 -0.00793 -0.10279 0.00340 0.01700
2 -0.04022 -0.03698 0.13143 0.00623 -0.09236 -0.03931
3 -0.09102 0.03372 0.09226 -0.00506 0.08227 0.06533
4 0.00484 0.03683 -0.00784 -0.10083 0.00672 0.02014
5 -0.02048 -0.06823 0.05272 -0.03128 -0.00762 -0.05917
6 0.02462 0.03529 0.06936 0.00078 0.06975 -0.00061
7 0.05687 0.04719 0.04025 -0.06545 -0.09537 -0.01899
8 0.01081 -0.10790 0.02497 -0.04278 0.01582 0.00697
9 0.08930 -0.01355 0.06294 0.00857 0.04115 0.06394
10 -0.09930 0.04082 0.02815 -0.11085 0.00153 0.09430
11 -0.06242 -0.01581 0.02411 -0.04640 0.05561 -0.14306
12 0.07137 0.02400 0.06193 0.00847 0.06035 -0.01248
13 0.05734 0.00317 -0.08077 -0.12416 0.07184 -0.02278
14 0.00322 -0.10259 0.02411 -0.04329 0.01500 -0.03245
15 0.01974 0.09408 0.06783 0.00972 0.08199 -0.10266
16 -0.03767 0.05008 0.04759 -0.07816 -0.04306 0.04046
17 -0.02931 -0.02412 0.13451 0.01781 -0.11042 -0.05069
18 -0.16360 0.01545 0.14400 -0.01008 0.08055 0.12022
19 -0.03969 0.01429 -0.03632 -0.12224 0.04978 0.03159
20 -0.01636 -0.01412 0.12282 0.02085 -0.11205 -0.06470
21 -0.08933 0.05153 0.06333 0.00155 0.08715 0.04316
22 0.08922 0.02961 -0.03244 -0.10717 0.00526 -0.02513
23 -0.09402 -0.05254 0.19791 0.00652 -0.11262 0.01126
24 -0.11331 0.03778 0.09012 -0.00371 0.08516 0.07211
25 -0.10938 0.06163 0.06471 -0.11159 -0.04980 0.11943
26 -0.06811 0.00819 0.03219 -0.05038 0.04485 -0.16122
27 0.07717 -0.02095 0.07501 0.01634 0.04087 0.05718
28 -0.09936 0.04113 0.02899 -0.11080 0.00180 0.09392
29 -0.08794 -0.04250 -0.01042 -0.05028 0.11438 -0.14184
30 0.15649 0.02436 0.03837 0.01771 0.05522 -0.07925
31 -0.16795 0.02513 0.01885 -0.11655 0.04691 0.13457
32 -0.07840 0.02267 0.02974 -0.05283 0.05147 -0.17667
33 0.02000 0.06071 0.06383 -0.00111 0.07797 -0.03171
34 0.12704 -0.02735 -0.10274 -0.11995 0.08076 -0.08263
35 0.03974 -0.16738 0.02595 -0.04248 -0.00148 0.01524
36 -0.01023 0.11579 0.07543 0.00850 0.08163 -0.09058
37 0.02261 0.00954 -0.10838 -0.14482 0.10875 0.01086
38 -0.02573 -0.05490 0.04839 -0.03266 -0.00049 -0.05771
39 -0.03780 0.16069 0.08437 0.01202 0.08243 -0.11844
40 0.05820 0.00286 -0.08102 -0.12422 0.07204 -0.02291
41 0.01362 -0.12250 -0.02364 -0.06372 0.06120 -0.03318
42 0.09148 0.06410 0.05453 0.01833 0.07928 -0.16212
7 8 9 10 11 12
Frequency 257.22 274.85 292.72 303.08 314.09 368.55
1 0.00753 0.02870 -0.00675 0.02179 -0.02339 0.01685
2 0.03115 0.05482 -0.07319 0.05174 -0.01540 -0.06704
3 -0.07044 -0.02625 -0.05788 -0.06283 0.02702 0.08383
4 0.01363 0.02912 -0.00879 0.02003 -0.01775 0.02435
5 -0.00581 0.00415 -0.02161 -0.00447 -0.00111 -0.00125
6 -0.01116 0.01132 -0.03297 -0.01429 -0.02662 -0.01982
7 -0.03528 -0.03774 0.01461 -0.02839 0.03674 0.03285
8 0.03473 0.02077 0.05024 0.02002 0.01117 0.08117
9 0.00854 -0.01851 0.05149 -0.01755 0.01260 -0.06280
10 0.01991 0.03791 0.05044 0.01892 -0.04113 -0.06288
11 -0.02806 -0.05614 0.08342 -0.06224 0.01315 -0.06464
12 -0.01291 0.01669 -0.07776 0.00038 -0.02588 0.02231
13 0.01174 0.00038 -0.08463 0.02093 0.00051 -0.03355
14 -0.03474 -0.01627 -0.07954 -0.03722 -0.00397 -0.04017
15 0.04589 0.03744 0.03397 0.08005 -0.00217 0.04055
16 0.02080 0.07708 -0.06794 0.03928 -0.00301 -0.01839
17 0.02390 0.24193 -0.07861 -0.03058 0.02932 -0.10847
18 -0.03374 -0.48031 -0.11087 0.17565 -0.07532 0.15637
19 -0.07942 -0.03511 0.02294 -0.03855 0.02780 0.14445
20 0.01010 0.37341 -0.07130 -0.09926 0.07535 -0.11268
21 -0.14869 0.32441 -0.03487 -0.28626 0.17092 0.11027
22 0.06686 0.05007 0.02841 0.06061 -0.09258 -0.08583
23 0.11710 -0.38709 -0.14636 0.34299 -0.15035 -0.07400
24 -0.10492 0.03438 -0.05971 -0.12252 0.07404 0.12310
25 0.27048 0.02337 0.03751 -0.21479 -0.32242 -0.02647
26 0.10156 -0.09227 0.10001 -0.22018 -0.13298 -0.05488
27 -0.11461 0.09620 -0.13307 0.19031 0.09097 0.02602
28 0.02300 0.03801 0.05095 0.01755 -0.04316 -0.06297
29 -0.33115 -0.03962 0.13945 0.21643 0.35372 -0.16950
30 0.03110 0.00148 -0.16792 -0.07113 -0.06991 0.15427
31 -0.21125 0.06100 0.14561 0.28032 0.23262 -0.21495
32 0.12475 -0.11511 0.12335 -0.27603 -0.16496 -0.06542
33 0.04417 -0.03783 0.01772 -0.11068 -0.09330 -0.05411
34 -0.25572 0.06827 -0.02984 0.12335 -0.28458 -0.01832
35 -0.29646 -0.00840 -0.07354 -0.08550 -0.21579 -0.07983
36 0.18105 0.01315 0.01447 0.05372 0.13262 0.04269
37 0.28618 -0.09679 -0.25226 -0.07065 0.32176 -0.12329
38 0.05528 0.01028 -0.00921 0.01596 0.03733 0.03082
39 0.31326 0.02081 0.03611 0.09955 0.22858 0.08530
40 0.01005 0.00179 -0.08473 0.02249 -0.00270 -0.03413
41 0.08742 -0.08176 -0.23452 -0.07664 0.16032 -0.13404
42 -0.25580 0.12927 0.12899 0.19835 -0.34090 0.08037
13 14 15 16 17 18
Frequency 394.15 419.00 548.73 821.14 920.26 944.93
1 0.00393 -0.12296 -0.07238 -0.12349 0.04441 -0.08143
2 -0.07522 -0.03233 0.01049 0.01625 0.05757 -0.00886
3 -0.06078 0.01375 -0.00217 -0.01880 0.01636 0.07312
4 0.00334 -0.09068 -0.06819 0.04669 -0.04231 0.07410
5 0.06343 0.03570 -0.13021 0.08445 0.07199 0.00593
6 0.08209 -0.01322 0.10655 -0.07587 0.04768 0.05399
7 0.00709 0.03159 0.02370 -0.00198 -0.00218 0.00253
8 -0.00798 -0.00277 0.05183 -0.00471 0.00248 -0.00027
9 -0.03581 -0.00163 -0.04262 0.00402 0.00188 0.00109
10 0.05813 0.05399 0.02493 0.05293 -0.02759 0.03139
11 -0.01231 -0.05835 0.01249 0.04454 0.03250 0.01197
12 0.09265 -0.06428 0.06292 0.10762 -0.04567 -0.10010
13 -0.09394 0.04250 0.02986 0.05007 -0.00336 0.02893
14 0.07437 0.06770 -0.06480 -0.09119 -0.12312 0.00269
15 0.00533 0.07788 -0.02851 -0.06213 0.02112 0.00841
16 -0.19375 -0.17594 0.01911 -0.18238 -0.27345 -0.16017
17 -0.13155 -0.04393 0.05914 -0.02176 -0.05448 0.04047
18 -0.11058 -0.00698 -0.04056 0.02060 -0.00792 -0.13598
19 0.02588 -0.06324 -0.24515 0.00242 0.24359 -0.38391
20 -0.15390 -0.03838 0.05921 -0.01539 -0.09406 -0.00586
21 -0.14342 0.04365 -0.04795 0.01753 -0.04151 -0.12395
22 0.18484 -0.14059 0.01596 -0.22065 0.16662 0.30004
23 -0.12635 -0.08733 0.06179 -0.02598 -0.12215 0.03893
24 -0.11944 0.02777 -0.04185 0.02228 -0.00058 -0.07612
25 0.06500 0.21923 0.01568 0.05615 0.08680 -0.18678
26 -0.05383 -0.03911 0.04355 0.00501 -0.01556 -0.08574
27 0.21373 0.04299 -0.02718 0.21336 0.18967 -0.05894
28 0.06086 0.05691 0.02336 0.05316 -0.02591 0.02625
29 -0.00316 -0.18492 0.07796 0.00703 -0.11472 0.00448
30 0.01948 -0.23029 -0.04989 0.19386 -0.10800 0.26328
31 0.12611 0.07966 0.13247 -0.00156 -0.04776 -0.20364
32 -0.08426 -0.07277 0.08421 -0.01760 -0.10466 -0.06053
33 0.04593 -0.06829 0.20230 0.00512 -0.20769 -0.28947
34 -0.25932 0.19168 0.04153 0.06102 0.05690 -0.08471
35 0.12825 -0.03348 0.03235 -0.17746 0.10480 0.09449
36 0.05395 0.04218 -0.04835 -0.05296 -0.04054 0.03191
37 -0.04588 0.06877 0.12440 -0.02320 0.20471 -0.06586
38 0.06609 0.06602 -0.18708 0.00173 -0.37407 0.01964
39 0.01964 0.09063 -0.13458 0.01800 -0.20706 -0.02088
40 -0.09559 0.04513 0.02962 0.05124 -0.00004 0.02855
41 0.02081 0.20067 0.05157 -0.18818 0.14736 -0.15433
42 -0.16436 0.22065 -0.04026 -0.04157 -0.06915 -0.08237
19 20 21 22 23 24
Frequency 983.22 1045.64 1065.49 1182.56 1252.67 1274.23
1 0.02605 0.02971 -0.04541 -0.00712 0.05362 -0.00619
2 0.03092 0.01424 0.08810 -0.06132 0.00239 0.05106
3 0.03192 0.07382 -0.02214 0.04832 0.01844 0.05946
4 -0.02518 -0.02540 0.04583 0.02499 -0.19848 0.03576
5 -0.01107 0.04472 -0.00191 0.12073 0.01502 -0.13173
6 -0.03017 0.03003 0.02999 -0.08612 -0.06090 -0.15640
7 -0.00015 0.00193 -0.00409 0.00148 0.00316 -0.00055
8 0.00001 -0.00375 -0.00032 0.00193 -0.00088 0.00243
9 0.00048 -0.00293 -0.00209 -0.00193 0.00140 0.00233
10 0.05831 -0.08483 -0.00534 -0.01902 0.07029 -0.02462
11 -0.02783 -0.01050 -0.09000 -0.07295 -0.01567 0.04103
12 0.02455 0.00898 -0.02021 0.02937 0.02143 0.04789
13 -0.07541 0.05187 0.04673 -0.02131 0.07767 -0.00538
14 0.00283 -0.00939 0.01071 -0.04799 -0.00100 0.04324
15 -0.04667 -0.08336 0.03086 0.05682 0.02477 0.05150
16 -0.25464 -0.15658 -0.36715 0.16159 0.06496 -0.24438
17 -0.04229 0.00716 -0.06927 0.07407 0.02512 0.00690
18 -0.06760 -0.09556 0.05770 -0.12990 -0.03947 -0.10553
19 0.04807 -0.11501 0.32362 -0.29018 0.06745 -0.03388
20 -0.06764 -0.04133 -0.10419 0.03470 -0.02880 -0.09772
21 -0.06962 -0.08535 -0.01331 -0.03739 -0.01557 -0.13568
22 0.24443 0.34675 -0.08481 0.13766 0.15364 0.19599
23 -0.08742 -0.02292 -0.16960 0.13143 0.00330 -0.09697
24 -0.03152 -0.03936 0.03253 -0.03845 -0.01809 0.00181
25 -0.16721 0.12617 -0.12047 0.02915 -0.07490 0.14849
26 -0.01162 0.05652 0.01356 0.04360 -0.04783 0.04130
27 -0.22654 0.03978 -0.38940 -0.21124 -0.00731 0.19532
28 0.05439 -0.08027 -0.00665 -0.01960 0.06193 -0.01589
29 0.15854 -0.04157 0.15577 0.15746 0.10425 -0.08728
30 0.30771 -0.37319 -0.03751 -0.09240 0.22286 -0.04921
31 -0.08069 0.17370 0.05859 0.09750 -0.15417 0.11248
32 0.07674 0.00953 0.15068 0.11759 0.04046 -0.05244
33 0.07232 0.15559 0.27911 0.28385 -0.02456 0.01311
34 0.26235 0.03253 -0.12809 0.04716 -0.15694 -0.09422
35 -0.33423 -0.30297 0.16767 0.17931 0.04579 0.18836
36 -0.10514 -0.02615 0.06854 -0.00928 0.08892 0.05179
37 0.13498 -0.13162 -0.06006 0.09131 -0.16431 -0.02339
38 0.02871 0.24990 0.00314 -0.23022 0.03006 -0.03294
39 0.10678 0.16717 -0.03633 -0.14391 -0.06252 -0.06612
40 -0.06927 0.05178 0.04203 -0.01797 0.06531 -0.00810
41 0.35437 -0.24589 -0.18052 0.11865 -0.24682 0.07130
42 0.25808 0.04746 -0.11087 -0.10627 -0.15893 -0.05087
25 26 27 28 29 30
Frequency 1411.09 1415.08 1440.37 1470.08 1485.34 1492.06
1 -0.07349 -0.05980 0.08002 0.00105 0.00516 0.00161
2 0.00330 -0.00105 0.00667 -0.01817 -0.02668 -0.02435
3 -0.00111 -0.00100 -0.00050 -0.02854 0.02995 0.00479
4 0.01201 0.00152 -0.00685 0.01062 -0.01121 0.00879
5 -0.00905 -0.00218 0.00761 -0.00180 0.00610 -0.00261
6 -0.00642 0.00659 0.00292 0.00584 0.00607 -0.00581
7 -0.00013 0.00011 0.00004 -0.00025 0.00024 -0.00022
8 0.00004 0.00003 -0.00013 -0.00005 -0.00010 0.00001
9 0.00005 0.00005 0.00001 -0.00013 -0.00002 0.00002
10 0.00227 -0.03416 -0.01117 -0.02787 0.00234 -0.00790
11 0.00564 -0.01526 -0.00691 0.00209 0.03696 -0.02139
12 0.02759 -0.09940 -0.05841 -0.00700 -0.00139 0.00097
13 -0.03813 -0.00148 -0.02098 0.03222 0.00421 0.01685
14 0.08709 -0.01392 0.06515 0.01028 0.00371 0.01709
15 0.02964 -0.00971 0.02082 0.02636 0.00099 -0.04013
16 0.25286 0.22213 -0.22538 -0.17819 -0.08319 -0.13917
17 0.09575 0.09149 -0.10876 -0.15458 0.12967 -0.00754
18 0.06553 0.02309 0.00729 0.17958 -0.46135 -0.16337
19 0.25652 0.26255 -0.32880 -0.02662 0.23002 0.08523
20 -0.08549 -0.08005 0.08146 0.25870 -0.13983 0.05290
21 0.08805 0.09386 -0.15078 0.29616 0.01090 0.13764
22 0.28471 0.24144 -0.31353 0.13429 -0.15519 -0.01695
23 -0.02648 0.01837 -0.08836 0.14865 0.39628 0.29072
24 -0.11934 -0.10699 0.15002 -0.09262 0.01154 -0.04030
25 -0.00560 0.18987 0.02051 0.15486 -0.30554 0.20806
26 0.04941 -0.10603 -0.10116 0.10583 -0.03506 0.05050
27 -0.10655 0.38724 0.23154 -0.11069 -0.14559 0.03647
28 -0.00022 -0.02703 -0.00934 -0.02009 0.00458 -0.00402
29 -0.01032 0.04236 -0.02532 -0.00849 -0.46985 0.25920
30 -0.10119 0.41104 0.19768 0.19005 0.10949 -0.01000
31 -0.03309 0.21378 0.10776 0.21814 0.31885 -0.12516
32 -0.09362 0.23300 0.17179 -0.13337 -0.04572 -0.01228
33 -0.10722 0.32742 0.21579 -0.03892 0.07639 -0.05542
34 0.19344 0.01283 0.09369 -0.07262 -0.01379 -0.47750
35 -0.33436 0.08017 -0.26063 -0.32892 -0.04119 -0.02613
36 0.00989 -0.02719 0.02774 0.10569 0.01508 0.14990
37 0.25023 0.01512 0.17825 -0.41069 -0.00639 0.22641
38 -0.25132 0.06101 -0.20531 -0.06943 -0.02903 -0.15436
39 -0.23906 0.09544 -0.21245 -0.31858 -0.04345 -0.12176
40 -0.02882 -0.00153 -0.01826 0.01932 0.00168 0.01614
41 -0.39238 0.03702 -0.30197 0.27337 -0.01386 -0.09587
42 -0.10097 0.03331 -0.04361 -0.16566 0.00225 0.55300
31 32 33 34 35 36
Frequency 1498.15 1509.26 1526.22 3029.13 3033.93 3052.86
1 0.00277 0.01879 0.01525 0.00095 0.03686 0.02479
2 -0.02396 -0.00622 -0.01907 0.00191 0.02374 0.00846
3 -0.02173 -0.01955 0.01359 0.00492 -0.01871 -0.00729
4 0.00668 -0.03562 0.00106 0.00020 -0.00021 0.00088
5 -0.01633 0.00485 -0.03192 0.00030 0.00030 0.00153
6 -0.02623 -0.01433 0.02347 -0.00019 -0.00030 -0.00173
7 -0.00005 0.00063 -0.00008 -0.00006 0.00002 -0.00005
8 0.00035 -0.00003 0.00018 -0.00006 -0.00003 -0.00008
9 0.00038 0.00025 -0.00007 -0.00001 0.00002 0.00004
10 0.03554 -0.02516 -0.01413 -0.00052 -0.00041 0.00032
11 0.00790 0.00990 -0.02633 0.01672 -0.00570 0.00843
12 0.00102 0.00891 -0.00544 -0.03572 0.01985 -0.02994
13 -0.01430 -0.02117 -0.02296 0.00081 -0.00070 -0.00093
14 0.00094 -0.00830 0.00626 -0.03759 -0.02036 0.03161
15 0.00724 -0.01165 0.02286 0.00426 0.00532 -0.00321
16 -0.26078 -0.13680 -0.19453 0.00722 -0.09042 -0.07529
17 -0.16759 -0.13655 0.03837 -0.01397 0.26357 0.21583
18 0.12855 0.18531 -0.33240 -0.00589 0.09189 0.07842
19 0.01988 -0.10668 0.13741 -0.00130 -0.25651 -0.14666
20 0.29456 0.20795 -0.03489 -0.00187 -0.51340 -0.29021
21 0.37979 0.16924 0.05610 0.00299 0.41957 0.23737
22 0.19746 0.09544 -0.16077 -0.02019 -0.09434 -0.07753
23 0.26935 0.02005 0.35243 -0.00691 -0.03851 -0.03129
24 -0.12672 -0.04570 0.01259 -0.05144 -0.28626 -0.22206
25 -0.31120 0.13924 0.34430 -0.07773 0.05504 -0.08352
26 -0.20241 0.16380 0.08835 0.21478 -0.14767 0.22647
27 0.21866 -0.25949 0.06260 0.07291 -0.05051 0.07832
28 0.02438 -0.01619 -0.01225 0.27316 -0.14428 0.22468
29 -0.12901 -0.09858 0.38760 0.00483 0.00049 0.00333
30 -0.27867 0.27936 0.01914 -0.00721 0.00558 -0.00467
31 -0.23104 0.33464 -0.17259 -0.18892 0.09785 -0.14844
32 0.25796 -0.24940 -0.04243 -0.42133 0.22032 -0.33544
33 0.16448 -0.10624 -0.11940 0.36265 -0.19130 0.29035
34 0.10598 0.10274 0.35521 0.09452 0.03847 -0.07920
35 0.10550 0.32692 0.02379 0.03320 0.01622 -0.02898
36 -0.05130 -0.09871 -0.11841 0.26609 0.11615 -0.23113
37 0.09044 0.32739 -0.03958 0.18042 0.09953 -0.15219
38 0.02035 0.05863 0.09607 0.42077 0.23205 -0.35977
39 0.08074 0.26341 0.12012 -0.32728 -0.18203 0.27739
40 -0.00781 -0.01332 -0.01968 -0.28000 -0.12604 0.24314
41 -0.07386 -0.29070 -0.07048 -0.00659 -0.00431 0.00589
42 -0.06468 0.04772 -0.34472 0.00302 0.00322 -0.00572
37 38 39 40 41 42
Frequency 3089.65 3095.38 3100.67 3117.05 3118.82 3122.05
1 -0.00848 -0.00971 0.00983 -0.00021 -0.00078 0.00002
2 0.02484 0.04290 -0.04040 -0.03114 0.01224 0.04405
3 -0.02873 -0.02251 0.03702 -0.03727 0.00379 0.05742
4 -0.00015 0.00034 -0.00056 -0.00055 -0.00238 -0.00024
5 0.00071 0.00018 -0.00324 0.00003 0.00048 0.00176
6 0.00091 0.00089 0.00108 0.00009 -0.00034 0.00214
7 0.00006 0.00007 0.00011 0.00004 0.00010 0.00002
8 -0.00008 0.00001 0.00024 0.00004 -0.00004 -0.00007
9 -0.00005 -0.00000 -0.00019 -0.00001 0.00002 -0.00010
10 0.02501 -0.02973 -0.01224 -0.05790 -0.03893 -0.02624
11 0.01880 -0.06011 -0.03824 0.02678 0.02272 0.02447
12 -0.00851 0.00455 0.00456 0.01355 0.00975 0.00744
13 -0.03380 0.00378 -0.02989 0.02335 -0.06380 0.02264
14 -0.01875 -0.00025 -0.01687 -0.00003 -0.00760 0.00251
15 0.05460 0.00350 0.03581 0.02753 -0.03715 0.02584
16 0.07406 0.13408 -0.11543 -0.12049 0.04522 0.18133
17 -0.19753 -0.35346 0.30268 0.32576 -0.11551 -0.47807
18 -0.08296 -0.13925 0.12547 0.11676 -0.04397 -0.16917
19 -0.07745 -0.10963 0.13349 0.00296 -0.01614 0.00772
20 -0.15359 -0.20552 0.25331 -0.00122 -0.03043 0.02401
21 0.12306 0.17190 -0.20428 -0.01057 0.02616 -0.00097
22 0.10354 0.08503 -0.13107 0.12181 -0.00907 -0.18608
23 0.05370 0.04846 -0.06846 0.04705 -0.00152 -0.07405
24 0.30069 0.23832 -0.36560 0.33809 -0.02568 -0.52049
25 0.03529 -0.18194 -0.11202 0.12563 0.10368 0.10391
26 -0.07684 0.45899 0.28145 -0.36557 -0.29243 -0.29312
27 -0.03503 0.17581 0.10772 -0.13620 -0.10850 -0.11101
28 -0.27177 0.41776 0.17056 0.56039 0.36847 0.21675
29 0.00426 -0.01173 -0.00763 0.00913 0.00711 0.00587
30 0.00196 -0.00038 0.00284 -0.00101 0.00232 -0.00135
31 -0.06261 0.11773 0.08587 0.00578 -0.00177 -0.01186
32 -0.15399 0.26819 0.18965 0.03667 0.01544 -0.00992
33 0.13375 -0.24092 -0.16909 -0.02437 -0.00753 0.01413
34 -0.16545 -0.01239 -0.09345 -0.10420 0.15708 -0.10694
35 -0.07477 -0.00549 -0.04433 -0.04743 0.07184 -0.04971
36 -0.43617 -0.04118 -0.24143 -0.30436 0.47149 -0.31350
37 0.12509 0.00448 0.10325 0.02491 -0.00644 0.01018
38 0.30506 0.00583 0.25662 0.04873 0.01443 0.01368
39 -0.22815 -0.00564 -0.19200 -0.03262 -0.02047 -0.00511
40 0.44315 -0.03778 0.34592 -0.19576 0.61825 -0.17007
41 -0.00175 -0.00211 -0.00287 -0.00341 0.00222 -0.00119
42 0.01042 0.00160 0.00649 0.00590 -0.01253 0.00448
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -84.320 || -0.072 -0.030 -0.075
2 -78.653 || -0.032 0.029 0.075
3 -35.289 || -0.051 0.025 -0.009
4 34.841 || -0.030 0.028 -0.011
5 74.754 || 0.112 -0.037 0.035
6 98.128 || -0.044 0.070 0.070
7 257.216 || 0.054 -0.030 -0.006
8 274.854 || 0.059 -0.016 0.050
9 292.717 || -0.044 -0.118 -0.084
10 303.081 || 0.077 -0.059 -0.009
11 314.094 || -0.015 -0.029 0.016
12 368.547 || -0.118 -0.260 0.211
13 394.150 || 0.018 0.010 -0.116
14 418.998 || -0.109 0.035 -0.020
15 548.726 || -0.341 -0.745 0.603
16 821.141 || 0.119 0.245 -0.192
17 920.258 || 0.029 0.009 -0.067
18 944.932 || -0.042 -0.048 0.001
19 983.219 || -0.010 0.006 0.008
20 1045.639 || 0.032 -0.029 -0.056
21 1065.488 || -0.055 -0.044 0.009
22 1182.563 || 0.391 0.964 -0.770
23 1252.667 || 0.381 0.084 0.026
24 1274.233 || 0.079 -0.180 -0.329
25 1411.093 || -0.403 0.326 0.195
26 1415.081 || 0.358 0.122 0.391
27 1440.370 || 0.136 0.180 -0.069
28 1470.083 || -0.080 0.060 0.009
29 1485.336 || 0.003 -0.101 -0.185
30 1492.065 || -0.072 0.174 0.199
31 1498.148 || -0.172 0.216 0.221
32 1509.256 || 0.375 0.025 0.198
33 1526.220 || 0.118 0.293 -0.181
34 3029.129 || 0.010 -0.191 -0.262
35 3033.932 || 0.331 -0.025 0.061
36 3052.862 || 0.236 0.484 -0.412
37 3089.653 || -0.131 0.200 0.129
38 3095.382 || -0.259 -0.127 -0.107
39 3100.670 || -0.253 -0.779 0.605
40 3117.048 || -0.263 -0.040 0.029
41 3118.823 || -0.770 0.209 -0.184
42 3122.047 || -0.029 0.535 0.679
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -84.320 || 0.000508 0.012 0.495 0.616
2 -78.653 || 0.000321 0.007 0.313 0.390
3 -35.289 || 0.000143 0.003 0.139 0.173
4 34.841 || 0.000078 0.002 0.076 0.095
5 74.754 || 0.000660 0.015 0.644 0.801
6 98.128 || 0.000509 0.012 0.496 0.617
7 257.216 || 0.000166 0.004 0.162 0.202
8 274.854 || 0.000270 0.006 0.263 0.327
9 292.717 || 0.000990 0.023 0.965 1.200
10 303.081 || 0.000410 0.009 0.400 0.498
11 314.094 || 0.000057 0.001 0.056 0.069
12 368.547 || 0.005469 0.126 5.332 6.633
13 394.150 || 0.000602 0.014 0.587 0.730
14 418.998 || 0.000586 0.014 0.572 0.711
15 548.726 || 0.044849 1.035 43.721 54.395
16 821.141 || 0.004819 0.111 4.698 5.844
17 920.258 || 0.000233 0.005 0.227 0.283
18 944.932 || 0.000177 0.004 0.173 0.215
19 983.219 || 0.000008 0.000 0.008 0.010
20 1045.639 || 0.000216 0.005 0.210 0.261
21 1065.488 || 0.000219 0.005 0.213 0.265
22 1182.563 || 0.072582 1.675 70.757 88.032
23 1252.667 || 0.006626 0.153 6.459 8.036
24 1274.233 || 0.006374 0.147 6.213 7.730
25 1411.093 || 0.013315 0.307 12.981 16.150
26 1415.081 || 0.012837 0.296 12.514 15.570
27 1440.370 || 0.002423 0.056 2.362 2.938
28 1470.083 || 0.000437 0.010 0.426 0.531
29 1485.336 || 0.001933 0.045 1.885 2.345
30 1492.065 || 0.003245 0.075 3.163 3.936
31 1498.148 || 0.005437 0.125 5.300 6.594
32 1509.256 || 0.007809 0.180 7.613 9.472
33 1526.220 || 0.005737 0.132 5.593 6.959
34 3029.129 || 0.004551 0.105 4.436 5.519
35 3033.932 || 0.004949 0.114 4.825 6.002
36 3052.862 || 0.019931 0.460 19.429 24.173
37 3089.653 || 0.003210 0.074 3.129 3.893
38 3095.382 || 0.004098 0.095 3.995 4.970
39 3100.670 || 0.044909 1.036 43.780 54.469
40 3117.048 || 0.003093 0.071 3.015 3.751
41 3118.823 || 0.029066 0.671 28.335 35.253
42 3122.047 || 0.032434 0.748 31.618 39.338
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.3103D-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 3.83168D+01
2 -7.09852D-01 4.80910D+01
3 5.64035D-01 7.53883D-01 4.84243D+01
4 -1.48960D+01 6.98135D-01 -5.62971D-01 3.79685D+01
5 9.09927D-01 -5.98827D+00 -6.06210D-01 -3.68532D+00 3.19819D+01
6 -7.17836D-01 -5.18791D-01 -6.31156D+00 3.04550D+00 6.32803D+00 3.44225D+01
7 -7.18368D-01 -1.25216D+00 1.00381D+00 -1.70062D+00 -2.51528D-01 2.33747D-01 1.30935D+00
8 -4.18875D-01 -6.14068D-01 5.06792D-01 -3.49607D-01 -2.13375D+00 4.80450D-01 8.36221D-01 2.73654D+00
9 3.46899D-01 4.83859D-01 -4.01209D-01 2.81199D-01 4.72713D-01 -2.00524D+00 -6.78285D-01 -1.48722D+00 2.14218D+00
10 -1.60376D+00 -5.62631D-01 -2.96043D+00 -7.69636D+00 -1.47046D-01 -3.19668D+00 7.35371D-02 -1.45305D-01 5.37547D-01 4.78311D+01
11 -3.19084D-02 1.33042D-01 -2.35110D-02 -2.98983D-01 -6.28225D+00 -2.23931D+00 5.43537D-02 -4.53819D-01 1.37601D+00 -7.54711D-01
12 -8.25143D-01 -1.70141D-01 -1.17099D-01 -2.92115D+00 -2.09716D+00 -1.33888D+01 6.51618D-03 4.99448D-01 -1.27198D+00 -2.68731D+00
13 -1.63959D+00 2.76867D+00 1.08145D+00 -7.69419D+00 3.10547D+00 7.73030D-01 5.23033D-02 -5.52411D-01 1.40609D-02 4.78139D-01
14 7.63220D-01 -2.56197D-02 -2.02854D-01 2.83567D+00 -1.22364D+01 -3.24637D+00 2.38876D-02 -1.64006D+00 2.50899D-01 1.24015D-01
15 2.68568D-01 -8.27560D-02 1.13314D-01 7.99208D-01 -3.57834D+00 -7.37604D+00 -5.05502D-02 1.10996D+00 -6.12795D-02 8.22461D-01
16 -2.12021D+01 2.14769D+01 7.91061D+00 -3.82484D+00 8.59862D+00 3.73441D+00 1.78191D-01 5.22988D-02 -1.44789D-01 3.05117D-01
17 2.23606D+01 -7.35769D+01 -2.22815D+01 1.32159D-01 -1.25649D+00 -1.36439D+00 -1.03413D-01 2.92969D-01 5.85843D-02 1.24659D-02
18 7.93027D+00 -2.27365D+01 -2.22350D+01 4.79469D-01 5.52606D-01 -4.82491D-01 -5.68162D-02 1.56128D-02 -1.96613D-02 -1.84086D-01
19 -2.34470D+01 -1.87092D+01 1.55183D+01 -3.69676D+00 -6.89425D+00 5.21167D+00 -1.00335D+00 -3.77488D-01 4.78456D-01 4.77695D-01
20 -1.87591D+01 -5.18238D+01 3.11381D+01 -7.05504D-01 -6.12119D-01 3.55422D-02 -7.34855D-02 2.77914D-01 -3.79664D-02 2.48795D-02
21 1.54304D+01 3.09897D+01 -3.91408D+01 3.73500D-01 6.76710D-01 -2.95927D-01 1.14161D-01 -1.27325D-01 2.32345D-01 -7.00453D-02
22 -2.18381D+01 -3.32006D+00 -2.23576D+01 -3.70454D+00 -1.13182D+00 -9.22435D+00 2.23032D-01 4.48033D-02 -5.53143D-02 -2.10183D+00
23 -3.52093D+00 -1.54827D+01 -1.08625D+01 2.49118D-02 5.78641D-02 1.43153D+00 -1.31916D-02 -6.10086D-03 -1.13176D-01 -1.62521D-01
24 -2.36559D+01 -1.04547D+01 -8.04449D+01 2.21812D-02 8.90781D-02 3.58674D-01 6.88525D-02 -4.22852D-02 1.98782D-01 -2.83089D-01
25 3.11598D-01 -1.89947D-01 -7.16461D-02 8.76012D-01 -3.55749D+00 -4.99295D-01 -6.11071D-02 -2.33798D-02 3.42426D-02 -2.24977D+01
26 -4.96434D-01 -3.10005D-02 1.28947D-01 1.53331D+00 -1.94678D+00 -9.07480D-01 -9.60078D-02 2.33139D-01 6.48071D-02 2.21395D+01
27 7.48961D-01 1.13446D-01 4.59691D-01 2.06862D+00 -8.28884D+00 -3.93922D+00 3.44944D-02 -5.39346D-02 2.00951D-01 8.30828D+00
28 -3.36643D-01 -2.23537D-01 -9.07860D-01 -3.33966D+00 1.37396D-01 -4.10331D-01 1.57219D-01 5.19195D-02 1.07979D-01 -8.99259D+01
29 -3.67754D-01 -8.86553D-02 -6.52699D-01 -4.14179D-01 1.28542D-01 1.50008D+00 3.34197D-02 -8.20342D-03 -2.84272D-02 -6.06147D-01
30 -6.04354D-01 -2.93196D-01 -1.95187D+00 -8.93485D+00 1.05242D-01 -1.18524D-01 -2.33243D-02 -4.59504D-02 1.71119D-01 1.37055D+00
31 1.59484D-01 9.68496D-02 2.36585D-02 5.51967D-02 1.92660D+00 -1.68220D+00 2.74819D-01 1.39061D-01 -3.24491D-01 -2.11839D+01
32 1.06292D-01 3.01960D-02 7.17497D-02 2.88478D-01 1.89404D-01 -5.69524D-01 9.87450D-02 4.21021D-01 -8.43988D-02 -1.68561D+01
33 3.08746D-01 5.53609D-02 4.90849D-01 2.70969D+00 5.88817D+00 -6.49485D+00 -1.13706D-01 2.69359D-01 -9.63345D-01 1.41777D+01
34 3.49003D-01 -9.73197D-02 1.36563D-01 7.33159D-01 -1.26772D-01 3.46136D+00 -4.77688D-02 -5.21003D-02 7.02652D-03 -6.45846D-02
35 -4.09554D-01 2.87415D-01 4.22079D-02 -2.07636D+00 -2.49712D+00 -8.31355D+00 -6.37681D-02 2.56279D-01 4.87474D-04 6.83206D-01
36 9.39723D-03 1.95508D-01 2.29036D-01 -1.27920D+00 -1.10829D+00 -3.77318D+00 -5.87554D-02 8.01250D-02 2.39127D-01 9.99727D-01
37 1.77052D-01 -1.48558D-01 -9.10998D-02 3.89624D-01 1.75048D+00 -1.79897D+00 2.04982D-01 3.96637D-01 -7.98158D-02 3.48765D-02
38 3.48502D-02 8.14192D-02 1.32222D-01 -3.72776D+00 -6.03292D+00 4.87596D+00 2.13329D-01 -1.10811D+00 1.79648D-02 8.00477D-02
39 3.38782D-01 2.71789D-01 -5.79061D-02 -1.86828D+00 -1.88857D+00 1.31477D+00 6.79595D-02 -3.47902D-01 2.81295D-01 6.10133D-02
40 4.33524D-01 9.18808D-01 4.06289D-01 -3.97827D+00 1.47264D-01 1.62050D-01 2.74138D-01 -9.81660D-02 -9.86180D-02 -8.27548D-02
41 3.05495D-01 -1.43021D+00 -4.30278D-01 8.55877D+00 -1.25491D+00 -6.34678D-01 -2.64768D-03 2.28545D-01 -3.21373D-02 1.65668D-01
42 -9.83726D-02 -9.30143D-01 -2.88081D-01 3.52822D+00 1.02958D+00 -1.06129D-01 -1.55854D-01 5.26082D-02 -5.46618D-02 1.34346D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 4.79308D+01
12 -3.95016D-01 3.90886D+01
13 -7.58741D-01 -2.27329D-01 4.77909D+01
14 -5.77771D-01 -1.00470D+00 2.48221D+00 3.95174D+01
15 -2.66704D+00 -1.41904D+00 1.28146D+00 -2.04377D+00 4.74407D+01
16 2.69530D-01 -6.85185D-02 -2.05159D+00 -1.39935D-01 -3.86242D-01 8.38271D+01
17 3.84147D-01 5.56247D-01 2.64090D-01 2.35975D-01 2.95185D-01 -8.41663D+01 2.75116D+02
18 4.25163D-02 1.52396D-01 3.04979D-01 2.22479D-02 1.08237D-01 -3.04401D+01 8.57216D+01 7.83020D+01
19 -6.70849D-02 1.14387D-01 2.50480D-01 6.20452D-02 -1.43885D-01 3.81141D+00 6.65026D+00 -7.71504D+00 8.84787D+01
20 -5.81493D-03 4.30397D-02 4.46983D-02 6.12081D-02 1.02663D-01 -1.05163D+01 -1.93620D+01 1.68226D+01 7.38418D+01 1.93296D+02
21 -1.80760D-01 -4.16355D-02 1.75416D-01 -2.76459D-01 -4.97949D-02 -5.73341D+00 -7.37527D+00 7.00476D+00 -6.03938D+01 -1.20378D+02
22 -6.52287D-02 3.73017D-01 4.68090D-01 -5.42271D-01 -2.84446D-01 4.41109D+00 1.22068D-01 1.00671D+01 4.97549D+00 3.08801D+00
23 -1.93763D-01 -2.42881D-01 4.01249D-02 -9.61593D-02 4.56128D-03 -1.02299D+01 -3.01740D+00 -2.66015D+01 8.59536D+00 3.88319D+00
24 -9.37880D-02 1.27625D-02 -2.16752D-01 1.69535D-01 -1.55694D-01 -2.29006D+00 -1.50962D+00 -9.07893D+00 -4.91724D+00 -2.83098D+00
25 2.26611D+01 7.90884D+00 -1.49499D-01 1.96628D-01 -3.69735D-01 -3.17421D-01 -3.57760D-01 -5.71110D-01 2.37746D-01 -2.01191D-01
26 -7.34546D+01 -2.25320D+01 -5.86000D-01 1.40368D-01 -4.32695D-01 -7.35522D-01 5.54424D-01 2.52520D-01 -3.22567D-01 -1.56047D-01
27 -2.12154D+01 -2.14419D+01 -7.16491D-01 -1.25618D-02 -1.78365D+00 -1.91679D-01 7.24777D-01 2.80692D-01 -1.61167D-01 -1.77309D-01
28 -3.34325D-01 5.65392D-01 2.38149D-01 -3.35763D-01 1.75960D-01 8.24177D-01 3.55825D-01 4.28755D-01 -3.72171D-01 -9.84313D-02
29 -1.40367D+01 -5.33494D-01 -2.33726D-01 -4.27250D-02 -1.45027D-02 -5.35431D-01 2.99031D-01 -3.82123D-01 -7.81014D-01 -4.94154D-01
30 -2.01197D-01 -1.34435D+01 -2.22970D-01 2.38278D-01 2.65549D-01 -3.48299D-02 3.00402D-01 1.26605D-01 -1.42886D-01 -2.78994D-01
31 -1.66484D+01 1.43316D+01 6.35472D-02 1.90144D-03 2.78445D-01 -3.06718D-01 1.14139D-01 3.33022D-01 -3.68668D-01 6.58033D-01
32 -5.14743D+01 3.21743D+01 -1.37070D-01 8.06074D-02 1.07468D-01 -2.34955D-01 -4.56490D-01 5.39139D-01 1.17984D+00 9.48793D-01
33 3.23263D+01 -4.14806D+01 -2.02578D-02 2.16605D-01 4.53438D-01 -4.43515D-01 2.54050D-01 -8.93689D-03 -3.92939D-01 -2.22203D-01
34 3.90963D-01 -4.97499D-02 -2.25543D+01 -3.20683D+00 -2.36495D+01 -2.88198D-01 -2.04148D-01 -7.18450D-01 -4.34918D-02 1.71600D-01
35 -1.55664D+00 -3.90804D-01 -3.52714D+00 -1.45986D+01 -9.18741D+00 -1.17031D+00 -4.08750D-02 1.63642D-01 -1.42625D+00 3.53412D-01
36 -5.35788D-01 1.10661D-01 -2.33103D+01 -1.03272D+01 -8.00369D+01 -8.17748D-02 3.43840D-01 -1.19110D-01 -5.07855D-01 -2.61435D-01
37 -1.50043D-01 -3.97485D-02 -2.11677D+01 -1.72396D+01 1.36450D+01 1.87079D-02 -2.64537D-01 -4.05564D-01 -6.86162D-02 6.30431D-01
38 2.50199D-01 1.68527D-01 -1.71932D+01 -5.50498D+01 3.13847D+01 1.70029D-01 6.99171D-01 -8.26808D-02 2.34372D+00 9.90203D-01
39 2.14020D-01 1.82147D-01 1.35734D+01 3.15913D+01 -3.82007D+01 1.92427D-02 -4.03325D-01 2.70702D-01 3.01513D-01 -5.41903D-01
40 -1.25297D-02 -1.89208D-01 -8.97562D+01 -3.48430D-01 8.77706D-02 -6.44711D-01 -2.08837D-01 -8.00263D-02 4.10109D-01 -2.16203D-01
41 5.81803D-01 4.68569D-01 -1.63432D+00 -1.31246D+01 9.02567D-02 2.88386D+00 5.64251D-01 -2.00526D-01 5.07702D-01 -3.50875D-01
42 -8.70204D-02 6.24742D-02 3.13673D-01 -6.78465D-01 -1.39822D+01 1.43553D+00 2.53592D-01 8.28257D-01 -3.18365D-01 2.08084D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.43850D+02
22 1.02197D+01 8.31952D+01
23 2.15917D+01 1.30425D+01 5.22454D+01
24 -1.64410D+01 8.88041D+01 3.98984D+01 2.99960D+02
25 -1.83907D-01 -2.03755D-01 7.08612D-01 -4.05314D-02 8.02251D+01
26 5.20022D-01 -1.32096D-01 6.42908D-01 5.56201D-01 -8.50793D+01 2.74512D+02
27 -6.76706D-02 3.00537D-01 5.62892D-02 7.83113D-03 -2.87332D+01 8.52546D+01 8.30009D+01
28 5.43149D-01 -3.88470D-01 3.48254D-01 3.64455D-01 -9.87844D+00 8.09325D-01 3.43126D-01 3.37730D+02
29 -2.31072D-01 -8.32635D-01 8.76119D-01 1.97135D-01 2.86823D+01 1.19246D+00 1.96913D-01 1.62297D+00 4.67471D+01
30 1.92636D-01 -2.16634D+00 -6.51248D-01 -2.43338D-02 1.01875D+01 1.55700D+00 -6.00082D-01 -2.91251D-01 1.08206D+00 5.13176D+01
31 -3.39275D-01 6.81961D-01 -4.91901D-01 2.94495D-01 3.43135D+00 6.66798D+00 -8.50846D+00 -8.38516D+00 -2.25141D+01 2.04680D+01
32 -1.77728D-01 5.61693D-01 1.81283D-01 -4.18438D-01 -9.50672D+00 -1.88780D+01 1.70770D+01 -2.54419D-01 2.54996D-01 -1.47498D+00
33 6.94935D-01 -8.14116D-02 7.18199D-02 3.31497D-01 -4.94281D+00 -6.92688D+00 7.48704D+00 1.19489D+00 -1.26703D+00 3.79294D-01
34 1.52026D-01 -3.07124D-02 2.87270D-01 5.18136D-01 9.28207D-01 8.66887D-01 1.22532D+00 4.69125D-01 -1.11966D-01 -2.90818D-01
35 7.92182D-01 8.37866D-01 2.12460D-01 -2.23537D-01 -7.20973D-02 5.44476D-01 -2.01206D+00 -4.47300D-02 -4.37949D-01 4.34139D-01
36 -4.28035D-01 8.90262D-01 8.99413D-02 7.79237D-01 1.04098D-01 -6.10025D-02 4.54765D-01 -1.02107D+00 -1.16560D-01 3.75249D-01
37 8.48137D-02 2.48429D-01 3.38486D-01 2.07761D-01 -1.85562D-02 4.18022D-01 6.75373D-02 -3.40419D-02 -2.22261D-01 1.56866D-01
38 -1.07363D+00 1.67339D-01 -3.51236D-01 3.32631D-01 4.25632D-01 5.82557D-02 -8.73519D-02 -4.59256D-02 4.97340D-01 5.34364D-01
39 2.25704D-01 4.80431D-01 -3.75086D-01 -2.40512D-01 2.29680D-01 1.29916D-01 1.92991D-01 1.43768D-01 2.27888D-01 -2.09976D-01
40 8.14068D-02 -4.27542D-01 -3.51156D-02 -7.06532D-02 4.85632D-03 1.21838D-01 -4.64067D-01 1.27311D+00 9.15846D-02 1.20749D+00
41 -6.09067D-01 3.39423D-01 -4.10806D-01 -2.46098D-01 -4.04103D-01 -3.89304D-02 7.44861D-01 -3.89233D-01 -4.41300D-01 -7.11463D-01
42 -3.46379D-03 4.83433D-01 -4.86512D-02 3.75636D-01 -2.96016D-01 2.64743D-01 2.09287D-01 -3.51411D-01 -5.72817D-01 5.12989D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 7.53687D+01
32 6.49922D+01 1.91202D+02
33 -5.40351D+01 -1.24754D+02 1.59314D+02
34 -4.17686D-01 3.69481D-01 5.68597D-02 8.00070D+01
35 4.50963D-01 -9.27296D-03 -5.30454D-01 1.14261D+01 5.64268D+01
36 -5.84819D-01 6.34504D-01 -5.13721D-01 8.88545D+01 4.06880D+01 3.00345D+02
37 2.52935D-01 8.08832D-02 -4.19173D-01 3.16320D+00 9.27962D+00 -5.54968D+00 7.50084D+01
38 1.20475D-01 5.35033D-01 -1.85757D+00 2.52467D+00 4.59992D+00 -2.05851D+00 6.59159D+01 2.08245D+02
39 -7.15852D-01 -1.04068D+00 3.47755D-01 9.69586D+00 2.26812D+01 -1.60716D+01 -5.26723D+01 -1.21655D+02 1.41450D+02
40 2.62289D-01 -4.94926D-01 4.65402D-01 -9.19069D+00 -5.14202D-01 -3.90543D-01 -8.81163D+00 -1.08434D+00 3.47980D-01 3.37742D+02
41 -3.58302D-01 3.24796D-01 8.43257D-01 -4.53322D+00 2.12156D-01 9.03171D-01 -2.40354D+01 8.83381D-01 -1.14310D+00 4.85363D-01
42 3.08678D-01 4.37545D-01 -6.96816D-02 -3.01728D+01 -4.03751D-01 1.79443D+00 1.85751D+01 -3.17823D-01 -7.71643D-01 -2.12718D+00
41 42
----- ----- ----- ----- -----
41 5.04570D+01
42 2.35474D+00 4.72999D+01
center of mass
--------------
x = 0.06716843 y = 0.14729460 z = -0.12013703
moments of inertia (a.u.)
------------------
586.509297938596 -51.385434216731 41.900349257360
-51.385434216731 497.316548758809 91.855661044072
41.900349257360 91.855661044072 535.029069163108
Rotational Constants
--------------------
A= 0.150892 cm-1 ( 0.217095 K)
B= 0.098699 cm-1 ( 0.142002 K)
C= 0.098696 cm-1 ( 0.141999 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 76.666 kcal/mol ( 0.122175 au)
Thermal correction to Energy = 80.756 kcal/mol ( 0.128693 au)
Thermal correction to Enthalpy = 81.349 kcal/mol ( 0.129637 au)
Total Entropy = 77.859 cal/mol-K
- Translational = 39.453 cal/mol-K (mol. weight = 92.0393)
- Rotational = 26.486 cal/mol-K (symmetry # = 1)
- Vibrational = 11.920 cal/mol-K
Cv (constant volume heat capacity) = 23.904 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 17.945 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 -0.04512 -0.06412 -0.00734 -0.00014 -0.04151 -0.06170
2 0.02088 -0.03724 -0.08720 -0.01229 -0.06809 0.12725
3 -0.02871 -0.12510 0.00977 0.07357 0.08304 0.05499
4 -0.04634 -0.06586 -0.00772 -0.00038 -0.03741 -0.06425
5 0.04456 -0.02744 -0.09055 -0.01310 -0.00919 0.01745
6 0.04252 -0.05276 0.01918 0.08087 0.01251 0.00917
7 -0.01546 -0.02172 0.00217 0.00569 -0.14188 0.00073
8 -0.00850 0.01898 -0.11948 0.02426 0.01638 -0.02347
9 -0.00527 0.02884 -0.01076 0.13008 -0.01458 -0.00465
10 -0.11292 -0.13618 -0.01432 -0.00883 0.01609 -0.00175
11 0.12949 -0.07567 -0.05813 -0.05934 0.00993 -0.02643
12 0.05083 -0.01564 0.01507 0.09365 -0.01213 -0.00600
13 -0.00287 -0.02859 -0.00853 0.00353 -0.01268 -0.17542
14 0.02097 -0.00234 -0.10579 0.00583 0.01245 -0.01945
15 0.13934 -0.07545 0.05394 0.04049 -0.01418 -0.01169
16 -0.07457 -0.08882 -0.00646 -0.00268 -0.06211 0.01814
17 0.03556 -0.05344 -0.07741 -0.02437 -0.08288 0.15263
18 -0.09851 -0.10722 -0.01557 0.10332 0.10141 0.06950
19 -0.06290 -0.08953 -0.01303 -0.00363 0.01862 -0.09910
20 0.05075 -0.06433 -0.07041 -0.03381 -0.08467 0.15427
21 -0.00337 -0.17442 0.02675 0.04497 0.10087 0.06439
22 0.00246 -0.01351 -0.00241 0.00597 -0.08224 -0.10342
23 -0.04039 -0.00211 -0.11077 0.02125 -0.08111 0.15750
24 -0.03654 -0.14909 0.01165 0.06611 0.09997 0.06552
25 -0.14288 -0.16142 -0.01350 -0.01144 -0.00406 0.07855
26 0.14498 -0.09215 -0.04812 -0.07177 -0.00427 -0.00221
27 -0.01837 0.00306 -0.01023 0.12355 0.00552 0.00805
28 -0.11331 -0.13655 -0.01434 -0.00887 0.01611 -0.00104
29 0.14505 -0.06772 -0.06113 -0.05909 0.05210 -0.10488
30 0.09925 0.03781 0.02069 0.10039 -0.06253 -0.03862
31 -0.13282 -0.16384 -0.02023 -0.01259 0.07802 -0.03727
32 0.16275 -0.10395 -0.04043 -0.08234 -0.00422 -0.00419
33 0.07864 -0.06155 0.03221 0.06567 0.00273 0.00149
34 0.04502 0.02229 -0.00361 0.00967 -0.05319 -0.21798
35 -0.04030 0.03305 -0.12949 0.03950 0.00003 0.00971
36 0.13276 -0.09907 0.05615 0.03277 0.00202 -0.00166
37 -0.01933 -0.05289 -0.01426 0.00016 0.04835 -0.21636
38 0.05085 -0.02834 -0.08957 -0.01513 -0.00162 0.00300
39 0.16991 -0.12323 0.07229 0.01086 0.00062 -0.00437
40 -0.00243 -0.02814 -0.00850 0.00359 -0.01287 -0.17603
41 0.03571 0.00616 -0.10915 0.00657 0.05464 -0.09786
42 0.18844 -0.02246 0.05986 0.04682 -0.06459 -0.04435
7 8 9 10 11 12
P.Frequency 262.47 265.84 294.93 296.92 312.56 368.51
1 0.00800 -0.00256 0.01669 0.03302 -0.03206 0.00403
2 0.00286 0.01735 0.10584 0.04044 -0.02898 -0.07535
3 -0.04889 -0.02991 0.00966 -0.09454 -0.00152 0.06348
4 0.01147 0.00360 0.01743 0.02773 -0.02533 0.00906
5 -0.00775 -0.00330 0.01331 -0.01772 -0.00280 0.01060
6 0.00037 -0.00175 0.01111 -0.01191 -0.02799 -0.01721
7 -0.01666 -0.01064 -0.02825 -0.04805 0.03737 0.03834
8 0.02322 0.00288 -0.01668 0.03836 0.01320 0.08265
9 0.02121 0.00575 -0.04789 0.01277 0.02228 -0.06362
10 0.02935 0.00223 -0.04397 0.07679 0.00141 -0.04834
11 -0.02558 -0.01246 -0.11155 -0.02865 0.02644 -0.06926
12 -0.01022 -0.00167 0.05984 -0.02670 -0.04921 0.01458
13 -0.00817 0.02095 0.07683 -0.02138 -0.03992 -0.04211
14 -0.02499 -0.01048 0.03382 -0.08357 -0.02400 -0.03615
15 0.01137 0.01966 0.02643 0.10068 0.01617 0.06585
16 0.02729 -0.00183 0.10834 0.04276 -0.05307 -0.05541
17 0.18916 -0.05883 0.15711 0.01075 -0.03940 -0.11292
18 -0.52807 0.17996 -0.03304 -0.00692 0.00308 0.10160
19 -0.04218 -0.05605 -0.04903 -0.06091 0.01570 0.13286
20 0.32522 -0.12103 0.18208 -0.02825 -0.03187 -0.11251
21 0.31587 -0.23149 0.06083 -0.23790 0.02556 0.10032
22 0.04026 0.03201 -0.00891 0.11809 -0.05950 -0.07195
23 -0.47483 0.26631 0.10036 0.19666 -0.05129 -0.11386
24 0.01384 -0.08068 0.02056 -0.15091 0.01160 0.09791
25 0.16244 0.23372 -0.19814 0.03978 -0.30701 0.00561
26 0.03787 0.11595 -0.23261 -0.06770 -0.14038 -0.06321
27 -0.04720 -0.11644 0.22794 0.04036 0.09642 0.04711
28 0.03151 0.00474 -0.04547 0.07733 -0.00054 -0.04769
29 -0.16517 -0.29765 0.03743 0.03548 0.42412 -0.17851
30 -0.01740 0.05467 0.10087 -0.10739 -0.16926 0.10926
31 -0.06948 -0.22764 0.04741 0.18509 0.36614 -0.17726
32 0.04711 0.14324 -0.28854 -0.08561 -0.17579 -0.08256
33 0.02097 0.05843 -0.09719 -0.03567 -0.09672 -0.06466
34 -0.13338 -0.28540 0.05325 0.10267 -0.27073 -0.03923
35 -0.11961 -0.25093 -0.04661 -0.11869 -0.21210 -0.10927
36 0.06983 0.16440 0.04859 0.06376 0.12881 0.07760
37 0.08653 0.36287 0.19770 -0.20163 0.19639 -0.11336
38 0.01414 0.04350 0.02717 0.00211 0.03606 0.04767
39 0.11592 0.27507 0.08354 0.11497 0.22347 0.13772
40 -0.00893 0.01854 0.07751 -0.01926 -0.04214 -0.04262
41 0.00085 0.16530 0.14909 -0.21000 0.08182 -0.11658
42 -0.11559 -0.34079 -0.02503 0.26317 -0.25138 0.09178
13 14 15 16 17 18
P.Frequency 397.71 414.87 548.43 823.71 925.48 947.87
1 0.01319 0.12228 -0.07308 -0.12109 -0.05514 -0.07865
2 -0.05957 0.01544 0.00935 0.01670 -0.05874 -0.00705
3 -0.07421 0.00275 -0.00114 -0.01753 -0.00542 0.06976
4 0.01044 0.09148 -0.06705 0.04336 0.05149 0.07062
5 0.06271 -0.04076 -0.13062 0.08719 -0.07019 0.01491
6 0.08781 0.01116 0.10701 -0.07520 -0.04752 0.06117
7 0.00060 -0.02712 0.02392 -0.00196 0.00241 0.00239
8 -0.01603 0.01321 0.05193 -0.00453 -0.00230 -0.00002
9 -0.03313 -0.00345 -0.04278 0.00401 -0.00168 0.00129
10 0.05804 -0.06259 0.02573 0.05120 0.03654 0.02339
11 -0.01802 0.05572 0.01130 0.04378 -0.03171 0.01747
12 0.10458 0.06307 0.06349 0.10845 0.03718 -0.10373
13 -0.07809 -0.04420 0.03139 0.04824 0.00163 0.03576
14 0.08292 -0.07922 -0.06442 -0.09663 0.11577 -0.00990
15 -0.00150 -0.06373 -0.02643 -0.06039 -0.01848 0.01591
16 -0.17519 0.17542 0.01730 -0.18440 0.25017 -0.16883
17 -0.11250 0.03285 0.05766 -0.02181 0.05884 0.03775
18 -0.12277 0.00741 -0.03953 0.01886 -0.01005 -0.13821
19 0.01144 0.08088 -0.24563 0.01138 -0.28481 -0.35589
20 -0.13464 0.03396 0.05819 -0.01766 0.09165 -0.00816
21 -0.16697 -0.00117 -0.04651 0.01845 0.02921 -0.11709
22 0.20592 0.12165 0.01364 -0.21445 -0.13859 0.29368
23 -0.09764 0.04761 0.06002 -0.02788 0.12639 0.02899
24 -0.13910 -0.00098 -0.04025 0.02238 -0.00411 -0.07371
25 0.06645 -0.23610 0.01819 0.05825 -0.10724 -0.16216
26 -0.05705 0.03255 0.04274 0.00524 0.00525 -0.08641
27 0.22108 -0.04234 -0.02637 0.21636 -0.19646 -0.01603
28 0.06077 -0.06562 0.02413 0.05157 0.03341 0.01925
29 -0.01227 0.18595 0.07404 0.00604 0.11835 -0.02268
30 0.03651 0.24006 -0.05027 0.19328 0.15641 0.23197
31 0.11736 -0.09205 0.13165 -0.00484 0.01690 -0.20615
32 -0.08760 0.06401 0.08303 -0.02031 0.09998 -0.08149
33 0.05579 0.05787 0.20200 0.00205 0.17318 -0.32110
34 -0.20841 -0.21119 0.04530 0.06233 -0.05865 -0.09346
35 0.16803 -0.00031 0.03314 -0.18031 -0.10519 0.13375
36 0.02984 -0.01863 -0.04726 -0.05299 0.04114 0.03493
37 -0.06202 -0.05842 0.12304 -0.02003 -0.20515 -0.05276
38 0.06058 -0.06393 -0.18595 -0.00713 0.37002 -0.02356
39 -0.02267 -0.05249 -0.13339 0.01700 0.21231 -0.05154
40 -0.07981 -0.04717 0.03106 0.04971 -0.00079 0.03487
41 0.01901 -0.20977 0.05174 -0.18667 -0.15123 -0.16126
42 -0.13130 -0.22786 -0.03589 -0.04248 0.06432 -0.10746
19 20 21 22 23 24
P.Frequency 973.19 1046.56 1063.92 1184.56 1249.30 1273.18
1 0.02248 0.02641 -0.04918 -0.00989 0.05090 -0.00513
2 0.03518 0.01630 0.08611 -0.06021 0.00072 0.05066
3 0.04000 0.07194 -0.02573 0.04831 0.01744 0.05983
4 -0.01791 -0.02099 0.05393 0.03445 -0.19806 0.02958
5 -0.00669 0.04499 -0.00445 0.11796 0.02492 -0.13329
6 -0.01961 0.03156 0.02962 -0.08528 -0.06105 -0.15608
7 -0.00003 0.00191 -0.00422 0.00116 0.00298 -0.00049
8 -0.00005 -0.00368 -0.00023 0.00217 -0.00065 0.00218
9 0.00015 -0.00315 -0.00205 -0.00188 0.00105 0.00240
10 0.05815 -0.08469 -0.00435 -0.02334 0.06907 -0.02311
11 -0.02894 -0.01637 -0.08968 -0.07040 -0.01970 0.04066
12 0.01372 0.00619 -0.02102 0.02745 0.01618 0.04935
13 -0.07324 0.05589 0.04338 -0.02648 0.07648 -0.00223
14 -0.00316 -0.00808 0.00945 -0.04517 0.00117 0.04002
15 -0.04936 -0.08197 0.03475 0.05634 0.02554 0.05156
16 -0.28218 -0.15504 -0.35385 0.15524 0.07467 -0.25618
17 -0.03781 0.00890 -0.06908 0.07149 0.02829 0.00407
18 -0.08321 -0.09157 0.06806 -0.12498 -0.04138 -0.10936
19 0.03157 -0.11439 0.32044 -0.29105 0.06630 -0.02000
20 -0.07193 -0.04214 -0.09874 0.03159 -0.02794 -0.09889
21 -0.08063 -0.08788 -0.00792 -0.04030 -0.01274 -0.12938
22 0.27580 0.33551 -0.11089 0.13611 0.16413 0.20457
23 -0.09462 -0.02059 -0.16391 0.12820 0.00364 -0.09794
24 -0.03592 -0.03846 0.03565 -0.03806 -0.02298 -0.00027
25 -0.17120 0.12274 -0.12341 0.03431 -0.08585 0.14812
26 -0.01805 0.05678 0.01165 0.04406 -0.04832 0.04113
27 -0.22996 0.02059 -0.38931 -0.20189 -0.03218 0.19562
28 0.05285 -0.08029 -0.00570 -0.02306 0.06091 -0.01416
29 0.14905 -0.03467 0.15400 0.14852 0.11826 -0.08440
30 0.30820 -0.37853 -0.02965 -0.10208 0.23320 -0.04207
31 -0.09597 0.17581 0.05080 0.10769 -0.13394 0.10367
32 0.07541 0.01999 0.14834 0.11181 0.06028 -0.05619
33 0.05451 0.17161 0.27057 0.28038 0.01055 0.00471
34 0.25130 0.01396 -0.13052 0.05523 -0.15423 -0.09445
35 -0.32336 -0.28575 0.18524 0.18436 0.04478 0.18706
36 -0.10640 -0.01913 0.06896 -0.01404 0.08939 0.05225
37 0.13084 -0.14171 -0.06081 0.10853 -0.14049 -0.03852
38 0.02356 0.25402 -0.00516 -0.24322 0.00718 -0.01856
39 0.10042 0.16518 -0.04285 -0.15187 -0.07741 -0.05516
40 -0.06657 0.05554 0.03922 -0.02239 0.06420 -0.00555
41 0.34245 -0.26727 -0.17155 0.13651 -0.24845 0.07111
42 0.24938 0.03724 -0.11218 -0.09954 -0.16042 -0.05515
25 26 27 28 29 30
P.Frequency 1407.97 1412.40 1442.00 1469.31 1484.24 1490.91
1 0.08426 -0.05141 0.07637 -0.00186 0.00720 -0.00135
2 -0.00416 -0.00091 0.00658 -0.01626 -0.02838 -0.02054
3 -0.00028 -0.00153 -0.00110 -0.03236 0.02794 0.00515
4 -0.01675 0.00389 -0.00066 0.01004 -0.01002 0.01044
5 0.01210 -0.00143 0.00279 -0.00176 0.00654 -0.00143
6 0.00430 0.00954 0.00161 0.00528 0.00738 -0.00335
7 0.00022 0.00002 0.00000 -0.00019 0.00016 -0.00030
8 -0.00006 0.00006 -0.00011 -0.00009 -0.00008 0.00011
9 -0.00007 0.00000 0.00001 -0.00010 -0.00005 -0.00002
10 0.00323 -0.03585 -0.01369 -0.02782 -0.00115 -0.01225
11 -0.00662 -0.01464 -0.00611 0.00037 0.03630 -0.02230
12 -0.01847 -0.10335 -0.05578 -0.00638 -0.00142 0.00197
13 0.03826 0.00001 -0.02249 0.03018 0.00704 0.02081
14 -0.08421 -0.02265 0.06980 0.00674 0.00296 0.01606
15 -0.02669 -0.01395 0.02251 0.02647 0.00059 -0.04065
16 -0.28241 0.18911 -0.23769 -0.16297 -0.10940 -0.10267
17 -0.11622 0.08005 -0.11038 -0.16570 0.11375 0.00420
18 -0.05332 0.01222 0.00418 0.22693 -0.45279 -0.15002
19 -0.30180 0.22635 -0.31886 -0.03717 0.22130 0.08012
20 0.10945 -0.07284 0.08558 0.27474 -0.11620 0.02865
21 -0.09198 0.07587 -0.13928 0.30736 0.03309 0.10307
22 -0.31263 0.19471 -0.30367 0.16604 -0.15758 -0.02432
23 0.02501 0.01793 -0.07791 0.11938 0.41151 0.24856
24 0.13234 -0.08833 0.14327 -0.10188 0.00897 -0.03150
25 -0.01113 0.19035 0.03477 0.16581 -0.28012 0.24837
26 -0.04489 -0.11033 -0.08971 0.10903 -0.01814 0.07721
27 0.07822 0.39665 0.22272 -0.10921 -0.16339 0.00806
28 0.00334 -0.02879 -0.01109 -0.02006 0.00245 -0.00748
29 0.01818 0.03461 -0.01932 0.01098 -0.45983 0.28008
30 0.05837 0.42134 0.19535 0.18623 0.12502 0.01753
31 -0.00270 0.22649 0.11056 0.20531 0.33987 -0.09972
32 0.07693 0.23964 0.15686 -0.13238 -0.06457 -0.04694
33 0.07567 0.33868 0.20156 -0.04207 0.06726 -0.07977
34 -0.18411 -0.00762 0.09369 -0.04326 -0.03250 -0.50056
35 0.32296 0.12118 -0.28416 -0.30807 -0.05166 -0.04689
36 -0.00868 -0.03035 0.03282 0.09139 0.02390 0.16140
37 -0.24323 0.00189 0.18138 -0.41071 -0.02940 0.18770
38 0.23284 0.08525 -0.21789 -0.04906 -0.02996 -0.15548
39 0.21733 0.12499 -0.23005 -0.28837 -0.05667 -0.14377
40 0.02927 -0.00048 -0.01980 0.01791 0.00356 0.01869
41 0.36488 0.07426 -0.30903 0.27398 0.01054 -0.05737
42 0.08434 0.05019 -0.04086 -0.18388 0.00567 0.55490
31 32 33 34 35 36
P.Frequency 1497.48 1508.89 1527.25 3029.07 3033.55 3053.13
1 0.00194 0.01748 0.01585 -0.00383 0.03619 0.02545
2 -0.02775 -0.00400 -0.01952 -0.00475 0.02311 0.00888
3 -0.02033 -0.02001 0.01367 -0.00244 -0.01875 -0.00727
4 0.00711 -0.03430 -0.00496 -0.00015 -0.00045 0.00123
5 -0.01725 0.00621 -0.02831 -0.00047 0.00023 0.00131
6 -0.02551 -0.01503 0.02425 0.00009 -0.00035 -0.00176
7 -0.00002 0.00060 -0.00006 0.00004 0.00004 -0.00004
8 0.00031 -0.00009 0.00012 0.00007 -0.00004 -0.00007
9 0.00036 0.00020 -0.00012 0.00001 0.00002 0.00005
10 0.03359 -0.02415 -0.01566 0.00089 -0.00029 -0.00043
11 0.00445 0.01085 -0.02748 -0.01659 -0.00800 0.00810
12 0.00080 0.01057 -0.00484 0.03314 0.02369 -0.02980
13 -0.01460 -0.02125 -0.02191 -0.00051 -0.00197 -0.00108
14 0.00403 -0.00823 0.00507 0.04011 -0.01771 0.03056
15 0.00344 -0.01438 0.02080 -0.00577 0.00525 -0.00239
16 -0.27517 -0.11912 -0.18092 -0.00209 -0.08914 -0.07781
17 -0.16114 -0.13326 0.04001 -0.00269 0.26115 0.22158
18 0.09095 0.20039 -0.32478 0.00147 0.09094 0.08071
19 0.04453 -0.11651 0.14097 0.02607 -0.25189 -0.15119
20 0.29321 0.19825 -0.03833 0.05038 -0.50423 -0.29808
21 0.39752 0.15012 0.05468 -0.04256 0.41192 0.24407
22 0.19351 0.09971 -0.15447 0.02498 -0.09126 -0.08126
23 0.31769 -0.01505 0.34202 0.00867 -0.03671 -0.03297
24 -0.13270 -0.04204 0.01207 0.06776 -0.27703 -0.23193
25 -0.27076 0.12578 0.36933 0.06897 0.06205 -0.08523
26 -0.19024 0.16279 0.10730 -0.19051 -0.16728 0.22930
27 0.22004 -0.26825 0.03427 -0.06445 -0.05684 0.07983
28 0.02250 -0.01535 -0.01346 -0.25643 -0.17365 0.23266
29 -0.08761 -0.10376 0.39949 -0.00485 -0.00078 0.00325
30 -0.27105 0.26752 0.04180 0.00613 0.00675 -0.00438
31 -0.24403 0.33080 -0.15080 0.17818 0.11890 -0.14766
32 0.25041 -0.24840 -0.06725 0.39490 0.26714 -0.33278
33 0.15247 -0.10596 -0.13368 -0.34029 -0.23215 0.28852
34 0.07138 0.08104 0.34874 -0.09583 0.02997 -0.07902
35 0.10428 0.32702 0.03736 -0.03350 0.01334 -0.02905
36 -0.04176 -0.09306 -0.11953 -0.27164 0.09472 -0.23014
37 0.13270 0.34707 -0.02058 -0.19277 0.08571 -0.14665
38 0.00368 0.05290 0.09571 -0.45025 0.20174 -0.34625
39 0.07674 0.26480 0.12978 0.35021 -0.15908 0.26758
40 -0.00774 -0.01348 -0.01888 0.29027 -0.09077 0.23794
41 -0.10623 -0.29498 -0.08421 0.00735 -0.00482 0.00585
42 -0.00924 0.08218 -0.33200 -0.00464 0.00301 -0.00514
37 38 39 40 41 42
P.Frequency 3090.14 3097.05 3102.03 3117.50 3118.86 3122.49
1 -0.00818 -0.01002 0.00956 -0.00015 0.00167 -0.00026
2 0.02125 0.04144 -0.03785 -0.02620 -0.03539 0.04006
3 -0.02861 -0.02457 0.04224 -0.03272 -0.02613 0.04979
4 -0.00023 0.00013 -0.00131 -0.00156 0.00172 -0.00004
5 0.00067 0.00014 -0.00270 0.00010 -0.00066 0.00184
6 0.00086 0.00090 0.00132 -0.00007 -0.00002 0.00211
7 0.00007 0.00006 0.00011 0.00008 -0.00007 0.00001
8 -0.00010 0.00002 0.00025 0.00001 0.00008 -0.00008
9 -0.00006 -0.00001 -0.00018 0.00002 -0.00001 -0.00009
10 0.02730 -0.03233 -0.01364 -0.06643 0.01275 -0.02575
11 0.01835 -0.05792 -0.03691 0.03554 -0.01104 0.02820
12 -0.00870 0.00537 0.00488 0.01625 -0.00335 0.00750
13 -0.03561 0.00567 -0.03058 -0.01109 0.06142 0.03235
14 -0.01850 -0.00075 -0.01690 -0.00386 0.00525 0.00343
15 0.05381 0.00842 0.03385 0.00629 0.04250 0.03309
16 0.06367 0.12944 -0.10022 -0.10087 -0.13354 0.16347
17 -0.16955 -0.34238 0.26476 0.27459 0.35469 -0.43125
18 -0.07282 -0.13516 0.11223 0.09781 0.13052 -0.15268
19 -0.06940 -0.10795 0.13970 0.00103 0.02517 0.00311
20 -0.13906 -0.20484 0.26585 -0.00426 0.04139 0.01443
21 0.11004 0.17011 -0.21253 -0.00718 -0.04351 0.00525
22 0.10379 0.09312 -0.14431 0.10775 0.08037 -0.16151
23 0.05247 0.05164 -0.07269 0.04269 0.02860 -0.06415
24 0.30118 0.26121 -0.40409 0.30005 0.22416 -0.45041
25 0.03427 -0.17321 -0.10533 0.16285 -0.04727 0.11710
26 -0.07155 0.43295 0.26438 -0.46659 0.12858 -0.32630
27 -0.03294 0.16555 0.10174 -0.17361 0.04760 -0.12360
28 -0.29749 0.43979 0.18375 0.63222 -0.11480 0.20364
29 0.00330 -0.00947 -0.00714 0.01164 -0.00261 0.00633
30 0.00168 0.00012 0.00329 0.00021 -0.00232 -0.00204
31 -0.06202 0.11750 0.08461 0.00115 0.00673 -0.01708
32 -0.15493 0.26927 0.18823 0.03187 0.00482 -0.02336
33 0.13351 -0.24079 -0.16794 -0.01764 -0.00657 0.02634
34 -0.16364 -0.02895 -0.08638 -0.01597 -0.17183 -0.13720
35 -0.07387 -0.01312 -0.03984 -0.00757 -0.07865 -0.06329
36 -0.42970 -0.09080 -0.22138 -0.03881 -0.51103 -0.40130
37 0.12281 0.01201 0.10146 0.01901 0.02068 0.01313
38 0.29965 0.02043 0.25351 0.05230 0.02142 0.01672
39 -0.22545 -0.01510 -0.19059 -0.03932 -0.00667 -0.00589
40 0.46478 -0.04845 0.35125 0.13332 -0.58659 -0.26000
41 -0.00219 -0.00193 -0.00223 -0.00149 -0.00277 -0.00179
42 0.00980 0.00293 0.00567 -0.00001 0.01346 0.00619
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.030 0.064 0.046
2 -0.000 || 0.043 0.035 0.093
3 -0.000 || -0.022 0.034 0.045
4 -0.000 || -0.012 -0.046 -0.061
5 0.000 || 0.127 -0.033 0.037
6 0.000 || 0.067 -0.052 -0.002
7 262.467 || 0.022 -0.007 -0.002
8 265.841 || 0.025 0.013 -0.004
9 294.930 || 0.080 0.051 0.076
10 296.923 || 0.085 -0.078 -0.057
11 312.558 || -0.020 -0.052 -0.017
12 368.514 || -0.133 -0.254 0.210
13 397.712 || -0.000 0.015 0.101
14 414.867 || 0.091 -0.078 0.052
15 548.433 || -0.342 -0.747 0.603
16 823.709 || 0.120 0.251 -0.196
17 925.480 || -0.027 0.006 0.053
18 947.871 || 0.038 0.045 0.006
19 973.190 || -0.012 0.003 0.013
20 1046.559 || 0.029 -0.022 -0.057
21 1063.922 || -0.049 -0.035 0.010
22 1184.560 || 0.415 0.959 -0.773
23 1249.302 || 0.349 0.040 0.047
24 1273.178 || 0.061 -0.190 -0.316
25 1407.970 || -0.450 0.325 0.155
26 1412.400 || 0.321 0.150 0.415
27 1442.000 || 0.120 0.195 -0.059
28 1469.311 || -0.057 0.074 0.028
29 1484.239 || -0.004 -0.083 -0.179
30 1490.908 || -0.060 0.151 0.176
31 1497.477 || -0.154 0.241 0.238
32 1508.890 || 0.373 0.002 0.204
33 1527.251 || 0.148 0.294 -0.177
34 3029.071 || -0.032 0.191 0.247
35 3033.552 || 0.316 -0.024 0.096
36 3053.126 || 0.237 0.473 -0.405
37 3090.144 || -0.126 0.173 0.124
38 3097.051 || -0.269 -0.126 -0.079
39 3102.034 || -0.276 -0.748 0.632
40 3117.497 || -0.581 0.037 -0.077
41 3118.858 || 0.562 -0.317 0.106
42 3122.492 || 0.044 0.542 0.677
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000308 0.007 0.301 0.374
2 -0.000 || 0.000505 0.012 0.493 0.613
3 -0.000 || 0.000157 0.004 0.153 0.190
4 -0.000 || 0.000256 0.006 0.250 0.311
5 0.000 || 0.000806 0.019 0.786 0.978
6 0.000 || 0.000314 0.007 0.306 0.380
7 262.467 || 0.000024 0.001 0.023 0.029
8 265.841 || 0.000036 0.001 0.035 0.044
9 294.930 || 0.000641 0.015 0.625 0.777
10 296.923 || 0.000714 0.016 0.696 0.866
11 312.558 || 0.000149 0.003 0.145 0.180
12 368.514 || 0.005473 0.126 5.335 6.638
13 397.712 || 0.000456 0.011 0.445 0.553
14 414.867 || 0.000741 0.017 0.722 0.899
15 548.433 || 0.045001 1.038 43.869 54.580
16 823.709 || 0.005020 0.116 4.894 6.089
17 925.480 || 0.000155 0.004 0.151 0.188
18 947.871 || 0.000154 0.004 0.150 0.186
19 973.190 || 0.000014 0.000 0.014 0.017
20 1046.559 || 0.000201 0.005 0.196 0.244
21 1063.922 || 0.000162 0.004 0.157 0.196
22 1184.560 || 0.073242 1.690 71.400 88.832
23 1249.302 || 0.005438 0.125 5.302 6.596
24 1273.178 || 0.006063 0.140 5.910 7.353
25 1407.970 || 0.014379 0.332 14.017 17.440
26 1412.400 || 0.012908 0.298 12.583 15.655
27 1442.000 || 0.002419 0.056 2.358 2.934
28 1469.311 || 0.000415 0.010 0.405 0.504
29 1484.239 || 0.001688 0.039 1.645 2.047
30 1490.908 || 0.002487 0.057 2.424 3.016
31 1497.477 || 0.006005 0.139 5.854 7.283
32 1508.890 || 0.007857 0.181 7.660 9.530
33 1527.251 || 0.006049 0.140 5.897 7.337
34 3029.071 || 0.004262 0.098 4.155 5.169
35 3033.552 || 0.004755 0.110 4.636 5.768
36 3053.126 || 0.019268 0.445 18.783 23.369
37 3090.144 || 0.002650 0.061 2.583 3.214
38 3097.051 || 0.004079 0.094 3.977 4.948
39 3102.034 || 0.044837 1.034 43.709 54.381
40 3117.497 || 0.014950 0.345 14.574 18.132
41 3118.858 || 0.018544 0.428 18.078 22.492
42 3122.492 || 0.032705 0.755 31.882 39.666
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 207.1s wall: 207.1s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 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 -3.11161186 -0.41638537 0.33948198 2.096
2 -0.23620484 -0.51768250 0.42226626 2.096
3 0.94087104 2.06237289 -1.68210789 1.750
4 0.78394915 0.02423491 3.05868350 2.096
5 0.78389794 -2.99144945 -0.63847591 2.096
6 -3.81069500 1.39620803 1.01560403 1.172
7 -3.88024801 -1.90130124 1.55073346 1.172
8 -3.81048470 -0.71473861 -1.57203135 1.172
9 0.11430732 1.84015810 3.75533650 1.172
10 2.84087664 0.03778204 3.07074763 1.172
11 0.13683677 -1.44684704 4.35488401 1.172
12 0.11406716 -3.30914637 -2.55723043 1.172
13 0.13672071 -4.55653996 0.54240951 1.172
14 2.84082153 -3.00090331 -0.65425610 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 72, 0 ) 0
2 ( 7, 0 ) 0
3 ( 78, 0 ) 0
4 ( 70, 0 ) 0
5 ( 69, 0 ) 0
6 ( 30, 0 ) 0
7 ( 33, 0 ) 0
8 ( 30, 0 ) 0
9 ( 30, 0 ) 0
10 ( 32, 0 ) 0
11 ( 32, 0 ) 0
12 ( 29, 0 ) 0
13 ( 31, 0 ) 0
14 ( 32, 0 ) 0
number of -cosmo- surface points = 575
molecular surface = 126.971 angstrom**2
molecular volume = 79.268 angstrom**3
G(cav/disp) = 1.495 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 2.096
3 17.000 1.750
4 6.000 2.096
5 6.000 2.096
6 1.000 1.172
7 1.000 1.172
8 1.000 1.172
9 1.000 1.172
10 1.000 1.172
11 1.000 1.172
12 1.000 1.172
13 1.000 1.172
14 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 : 14
No. of electrons : 50
Alpha electrons : 25
Beta electrons : 25
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: 243
number of shells: 113
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 15.0 434
Grid pruning is: on
Number of quadrature shells: 689
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=b3lyp formula=C4Cl1H9 charge=0 mult=1
Time after variat. SCF: 221.4
Time prior to 1st pass: 221.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96838068
Stack Space remaining (MW): 96.85 96846004
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -618.1475113012 -8.58D+02 4.02D-06 6.55D-11 221.8
d= 0,ls=0.0,diis 2 -618.1475113002 9.48D-10 2.29D-06 1.81D-10 222.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96835732
Stack Space remaining (MW): 96.85 96846004
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -618.1526639988 -5.15D-03 1.46D-03 2.62D-03 223.0
d= 0,ls=0.0,diis 2 -618.1535777102 -9.14D-04 1.86D-04 1.13D-03 223.6
d= 0,ls=0.0,diis 3 -618.1537010861 -1.23D-04 8.68D-05 2.84D-04 224.2
d= 0,ls=0.0,diis 4 -618.1537305513 -2.95D-05 2.96D-05 3.60D-05 224.8
d= 0,ls=0.0,diis 5 -618.1537346817 -4.13D-06 1.04D-05 3.90D-06 225.4
d= 0,ls=0.0,diis 6 -618.1537351680 -4.86D-07 5.99D-06 8.69D-08 225.9
Total DFT energy = -618.153735168043
One electron energy = -1323.120046115399
Coulomb energy = 518.225809932152
Exchange-Corr. energy = -53.362046339862
Nuclear repulsion energy = 239.761341889039
COSMO energy = 0.341205466027
Numeric. integr. density = 49.999997926462
Total iterative time = 4.5s
COSMO solvation results
-----------------------
gas phase energy = -618.147511300204
sol phase energy = -618.153735168043
(electrostatic) solvation energy = 0.006223867839 ( 3.91 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015413D+02
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653933 3 Cl s 59 0.411633 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.025464D+01
MO Center= -1.2D-01, -2.7D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565383 2 C s 31 0.453122 2 C s
39 0.109460 2 C s 43 -0.076628 2 C s
56 -0.027713 2 C dyy 58 -0.027332 2 C dzz
53 -0.026812 2 C dxx
Vector 3 Occ=2.000000D+00 E=-1.017196D+01
MO Center= -1.6D+00, -2.2D-01, 1.9D-01, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563238 1 C s 2 0.451391 1 C s
10 0.059911 1 C s 96 -0.040026 4 C s
6 0.032860 1 C s 97 -0.032075 4 C s
Vector 4 Occ=2.000000D+00 E=-1.017192D+01
MO Center= 4.1D-01, -1.5D-02, 1.6D+00, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.559270 4 C s 97 0.448212 4 C s
125 -0.072819 5 C s 105 0.059219 4 C s
126 -0.058356 5 C s 1 0.036613 1 C s
101 0.032696 4 C s 2 0.029345 1 C s
Vector 5 Occ=2.000000D+00 E=-1.017190D+01
MO Center= 4.1D-01, -1.6D+00, -3.1D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.559943 5 C s 126 0.448752 5 C s
96 0.071001 4 C s 134 0.057958 5 C s
97 0.056905 4 C s 130 0.033067 5 C s
1 0.029130 1 C s
Vector 6 Occ=2.000000D+00 E=-9.456366D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.612224 3 Cl s 61 0.500710 3 Cl s
60 -0.327272 3 Cl s 59 -0.121770 3 Cl s
Vector 7 Occ=2.000000D+00 E=-7.219769D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.901138 3 Cl py 67 -0.735129 3 Cl pz
65 0.411222 3 Cl px 69 0.243680 3 Cl py
70 -0.198789 3 Cl pz 68 0.111200 3 Cl px
72 0.038625 3 Cl py 73 -0.031510 3 Cl pz
Vector 8 Occ=2.000000D+00 E=-7.211482D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.135536 3 Cl px 66 -0.480578 3 Cl py
68 0.306961 3 Cl px 69 -0.129911 3 Cl py
71 0.048055 3 Cl px 67 0.046102 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.211478D+00
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.989770 3 Cl pz 66 0.692105 3 Cl py
70 0.267557 3 Cl pz 65 0.252726 3 Cl px
69 0.187092 3 Cl py 68 0.068318 3 Cl px
73 0.041886 3 Cl pz 72 0.029289 3 Cl py
Vector 10 Occ=2.000000D+00 E=-8.737100D-01
MO Center= 9.3D-02, 2.0D-01, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.440888 3 Cl s 35 0.323051 2 C s
62 -0.250820 3 Cl s 64 0.182464 3 Cl s
43 -0.163320 2 C s 61 -0.139490 3 Cl s
80 0.133876 3 Cl s 6 0.129885 1 C s
101 0.129947 4 C s 130 0.129837 5 C s
Vector 11 Occ=2.000000D+00 E=-7.749293D-01
MO Center= 1.0D-01, 2.3D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.525849 3 Cl s 62 -0.295962 3 Cl s
64 0.237231 3 Cl s 43 0.209008 2 C s
61 -0.164149 3 Cl s 6 -0.163295 1 C s
101 -0.163128 4 C s 130 -0.163148 5 C s
35 -0.159667 2 C s 39 -0.119007 2 C s
Vector 12 Occ=2.000000D+00 E=-7.046521D-01
MO Center= -8.6D-01, -3.2D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.368474 1 C s 101 -0.215284 4 C s
130 -0.153304 5 C s 2 -0.133855 1 C s
10 0.132354 1 C s 36 -0.110026 2 C px
1 -0.089419 1 C s 175 0.083426 8 H s
155 0.080761 6 H s 97 0.078185 4 C s
Vector 13 Occ=2.000000D+00 E=-7.046239D-01
MO Center= 3.4D-01, -8.1D-01, 5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.337057 5 C s 101 -0.301273 4 C s
126 -0.122421 5 C s 134 0.120771 5 C s
97 0.109438 4 C s 105 -0.108108 4 C s
38 -0.088055 2 C pz 125 -0.081781 5 C s
215 0.080805 12 H s 37 -0.076702 2 C py
Vector 14 Occ=2.000000D+00 E=-5.578940D-01
MO Center= -1.5D-01, -3.3D-01, 2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.417197 2 C s 35 -0.362754 2 C s
63 0.155166 3 Cl s 6 0.132132 1 C s
101 0.132237 4 C s 130 0.132215 5 C s
64 0.127699 3 Cl s 7 -0.114550 1 C px
31 0.112990 2 C s 80 -0.111182 3 Cl s
Vector 15 Occ=2.000000D+00 E=-4.754752D-01
MO Center= -1.2D-01, -2.6D-01, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.171910 3 Cl s 75 0.146727 3 Cl py
37 -0.121492 2 C py 76 -0.119704 3 Cl pz
103 -0.114353 4 C py 63 0.112816 3 Cl s
133 0.112426 5 C pz 8 -0.100814 1 C py
38 0.099053 2 C pz 66 -0.096381 3 Cl py
Vector 16 Occ=2.000000D+00 E=-4.585944D-01
MO Center= -1.7D-01, -5.6D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.143561 5 C px 104 -0.139177 4 C pz
36 0.133834 2 C px 105 -0.128156 4 C s
235 0.119250 14 H s 10 0.111596 1 C s
38 0.111837 2 C pz 7 -0.110008 1 C px
215 -0.109259 12 H s 127 0.102903 5 C px
Vector 17 Occ=2.000000D+00 E=-4.585855D-01
MO Center= -2.5D-01, -3.6D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.142092 4 C px 134 -0.138057 5 C s
132 0.135040 5 C py 195 0.122610 10 H s
175 0.117868 8 H s 37 -0.116951 2 C py
98 0.101607 4 C px 8 -0.100642 1 C py
36 0.099710 2 C px 9 -0.096445 1 C pz
Vector 18 Occ=2.000000D+00 E=-4.070821D-01
MO Center= -8.2D-01, -4.5D-01, 5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -0.183183 7 H s 8 0.170014 1 C py
103 -0.136471 4 C py 164 -0.131481 7 H s
9 -0.128397 1 C pz 4 0.122412 1 C py
74 -0.118150 3 Cl px 12 0.115855 1 C py
205 0.106604 11 H s 133 0.105298 5 C pz
Vector 19 Occ=2.000000D+00 E=-4.070545D-01
MO Center= 2.2D-01, -8.6D-01, 5.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.167301 13 H s 205 -0.150044 11 H s
132 -0.123137 5 C py 224 0.120071 13 H s
133 0.114602 5 C pz 103 0.113516 4 C py
102 0.111878 4 C px 131 -0.108966 5 C px
204 -0.107681 11 H s 76 0.094651 3 Cl pz
Vector 20 Occ=2.000000D+00 E=-3.792961D-01
MO Center= -2.1D-01, -4.7D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.145895 4 C px 131 -0.145975 5 C px
9 0.138462 1 C pz 155 0.121693 6 H s
175 -0.121684 8 H s 185 -0.121567 9 H s
195 0.121691 10 H s 215 0.121658 12 H s
235 -0.121773 14 H s 8 0.112907 1 C py
Vector 21 Occ=2.000000D+00 E=-3.598778D-01
MO Center= -1.6D-01, -3.7D-01, 3.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.155121 2 C px 7 0.143890 1 C px
131 0.142210 5 C px 155 -0.125537 6 H s
40 -0.119869 2 C px 235 0.116627 14 H s
37 0.115188 2 C py 8 -0.113254 1 C py
185 -0.112408 9 H s 32 -0.103861 2 C px
Vector 22 Occ=2.000000D+00 E=-3.598601D-01
MO Center= -2.0D-01, -4.2D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.151892 2 C pz 175 0.132204 8 H s
215 0.129637 12 H s 104 -0.128759 4 C pz
133 -0.124551 5 C pz 9 -0.119306 1 C pz
42 0.117471 2 C pz 102 -0.116782 4 C px
36 0.108171 2 C px 103 -0.107612 4 C py
Vector 23 Occ=2.000000D+00 E=-3.575360D-01
MO Center= 1.6D-02, 3.4D-02, -2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.274248 3 Cl py 76 -0.223887 3 Cl pz
66 -0.177713 3 Cl py 67 0.145084 3 Cl pz
78 0.145255 3 Cl py 64 0.139107 3 Cl s
72 0.134057 3 Cl py 74 0.125173 3 Cl px
37 -0.120373 2 C py 79 -0.118659 3 Cl pz
Vector 24 Occ=2.000000D+00 E=-3.092118D-01
MO Center= 3.1D-01, 8.1D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.480905 3 Cl px 77 0.353042 3 Cl px
65 -0.299722 3 Cl px 71 0.226860 3 Cl px
75 -0.187371 3 Cl py 78 -0.137447 3 Cl py
14 -0.128649 1 C s 66 0.116784 3 Cl py
7 0.103844 1 C px 36 -0.103733 2 C px
Vector 25 Occ=2.000000D+00 E=-3.091550D-01
MO Center= 4.3D-01, 8.1D-01, -6.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.413854 3 Cl pz 79 0.303582 3 Cl pz
75 0.299805 3 Cl py 67 -0.257939 3 Cl pz
78 0.220135 3 Cl py 73 0.195245 3 Cl pz
66 -0.186857 3 Cl py 72 0.141439 3 Cl py
109 0.120741 4 C s 104 0.106775 4 C pz
Vector 26 Occ=0.000000D+00 E=-1.079720D-02
MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.562039 2 C s 14 -2.938635 1 C s
109 -2.934034 4 C s 138 -2.917262 5 C s
80 -2.337493 3 Cl s 167 0.772097 7 H s
207 0.768981 11 H s 227 0.763795 13 H s
45 0.748885 2 C py 82 0.741474 3 Cl py
Vector 27 Occ=0.000000D+00 E=-6.937148D-03
MO Center= 1.1D-01, 2.5D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.360320 3 Cl s 14 2.333312 1 C s
109 2.339906 4 C s 138 2.319156 5 C s
45 1.213571 2 C py 46 -0.994771 2 C pz
157 -0.718347 6 H s 177 -0.718678 8 H s
187 -0.718146 9 H s 197 -0.718062 10 H s
Vector 28 Occ=0.000000D+00 E= 1.724026D-02
MO Center= -7.3D-01, -5.4D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.102802 1 C s 138 -2.358605 5 C s
109 -1.769248 4 C s 157 -1.648767 6 H s
177 -1.579027 8 H s 167 -1.355914 7 H s
237 1.253499 14 H s 197 1.052758 10 H s
227 0.776160 13 H s 217 0.596819 12 H s
Vector 29 Occ=0.000000D+00 E= 1.725352D-02
MO Center= 1.7D-01, -6.8D-01, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.717675 4 C s 138 -3.375661 5 C s
187 -1.638620 9 H s 217 1.558393 12 H s
197 -1.290401 10 H s 207 -1.231254 11 H s
227 1.119086 13 H s 237 1.103497 14 H s
177 0.534225 8 H s 14 -0.355979 1 C s
Vector 30 Occ=0.000000D+00 E= 2.751914D-02
MO Center= -2.0D-01, -4.3D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.605035 2 C s 167 1.281055 7 H s
207 1.277766 11 H s 227 1.274141 13 H s
80 -0.808674 3 Cl s 157 -0.587765 6 H s
177 -0.585372 8 H s 187 -0.585990 9 H s
197 -0.580620 10 H s 217 -0.579166 12 H s
Vector 31 Occ=0.000000D+00 E= 3.952023D-02
MO Center= -4.1D-01, 6.1D-02, 5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.403488 5 C s 14 -4.252207 1 C s
109 -4.239682 4 C s 177 2.682339 8 H s
197 2.682821 10 H s 157 -2.495130 6 H s
187 -2.495095 9 H s 227 -1.930155 13 H s
45 1.827361 2 C py 46 1.537811 2 C pz
Vector 32 Occ=0.000000D+00 E= 3.955983D-02
MO Center= 1.2D-01, -6.9D-01, -6.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.177923 1 C s 109 -7.191909 4 C s
217 2.975438 12 H s 237 -2.977351 14 H s
44 2.167296 2 C px 15 1.654065 1 C px
157 -1.660321 6 H s 167 -1.655725 7 H s
207 1.660147 11 H s 187 1.651016 9 H s
Vector 33 Occ=0.000000D+00 E= 4.836494D-02
MO Center= -1.9D-01, -4.1D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.634137 2 C s 14 -7.692976 1 C s
109 -7.673806 4 C s 138 -7.617621 5 C s
140 -2.657549 5 C py 112 2.599870 4 C pz
15 -2.415802 1 C px 167 -1.433347 7 H s
227 -1.437523 13 H s 207 -1.426436 11 H s
Vector 34 Occ=0.000000D+00 E= 5.431672D-02
MO Center= 2.1D-01, -1.2D+00, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.586546 13 H s 207 -3.564849 11 H s
237 -2.596804 14 H s 197 2.338806 10 H s
217 -2.148526 12 H s 141 -1.503395 5 C pz
138 -1.373080 5 C s 187 1.350063 9 H s
111 -1.258126 4 C py 177 1.251006 8 H s
Vector 35 Occ=0.000000D+00 E= 5.432518D-02
MO Center= -1.0D+00, -5.2D-01, 8.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.704178 7 H s 207 -3.240679 11 H s
157 -2.591750 6 H s 177 -2.272168 8 H s
187 2.225783 9 H s 217 1.466999 12 H s
227 -1.470453 13 H s 14 -1.403547 1 C s
16 1.347302 1 C py 17 -1.159357 1 C pz
Vector 36 Occ=0.000000D+00 E= 7.977415D-02
MO Center= -2.3D-01, -5.0D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.089780 2 C s 14 -8.330438 1 C s
109 -8.284876 4 C s 138 -8.192685 5 C s
45 -2.999318 2 C py 46 2.484791 2 C pz
141 -2.443995 5 C pz 15 -2.313653 1 C px
111 2.211815 4 C py 167 2.175714 7 H s
Vector 37 Occ=0.000000D+00 E= 8.044483D-02
MO Center= -9.6D-03, -3.3D-02, 2.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.011644 6 H s 177 -5.007246 8 H s
187 -5.007530 9 H s 197 5.013623 10 H s
217 5.018381 12 H s 237 -5.013132 14 H s
110 -1.955369 4 C px 139 1.947382 5 C px
17 -1.834971 1 C pz 16 -1.505001 1 C py
Vector 38 Occ=0.000000D+00 E= 9.249948D-02
MO Center= -1.4D-01, -4.8D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.421082 5 C s 14 -11.430325 1 C s
45 10.224328 2 C py 109 -10.143520 4 C s
46 8.285645 2 C pz 44 -7.587464 2 C px
140 6.189491 5 C py 15 -3.454809 1 C px
110 3.136028 4 C px 112 2.405610 4 C pz
Vector 39 Occ=0.000000D+00 E= 9.260600D-02
MO Center= -2.3D-01, -3.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -18.781864 4 C s 14 18.009132 1 C s
44 12.080042 2 C px 46 8.917339 2 C pz
112 5.892944 4 C pz 15 5.473647 1 C px
139 -2.709836 5 C px 237 2.057577 14 H s
217 -2.045572 12 H s 17 -1.878800 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.055725D-01
MO Center= 3.1D-01, 6.8D-01, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.449190 2 C s 80 -15.391270 3 Cl s
45 8.337590 2 C py 46 -6.773585 2 C pz
82 3.870372 3 Cl py 44 3.823060 2 C px
83 -3.147968 3 Cl pz 81 1.769480 3 Cl px
111 -1.756817 4 C py 16 -1.707688 1 C py
Vector 41 Occ=0.000000D+00 E= 1.063993D-01
MO Center= 6.0D-02, 9.7D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.220935 5 C s 14 -4.061556 1 C s
227 -3.695221 13 H s 167 2.373355 7 H s
109 -2.279012 4 C s 45 1.493564 2 C py
44 -1.381621 2 C px 207 1.323185 11 H s
82 1.207394 3 Cl py 217 1.188320 12 H s
Vector 42 Occ=0.000000D+00 E= 1.064051D-01
MO Center= 4.6D-02, 1.3D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.891744 4 C s 14 -4.865511 1 C s
207 -3.490978 11 H s 167 2.876967 7 H s
44 -1.656846 2 C px 46 -1.546350 2 C pz
81 -1.338581 3 Cl px 83 -1.230606 3 Cl pz
187 1.203900 9 H s 157 -1.125703 6 H s
Vector 43 Occ=0.000000D+00 E= 1.204187D-01
MO Center= -2.7D-01, -5.7D-01, 4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.217041 2 C s 14 -13.193368 1 C s
109 -13.166220 4 C s 138 -13.054124 5 C s
177 2.382336 8 H s 197 2.381132 10 H s
157 2.354496 6 H s 217 2.357369 12 H s
237 2.364199 14 H s 187 2.345171 9 H s
Vector 44 Occ=0.000000D+00 E= 1.389527D-01
MO Center= -7.1D-01, -1.6D+00, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.470945 5 C s 14 -14.908646 1 C s
177 3.939685 8 H s 217 -3.836337 12 H s
227 -3.501017 13 H s 167 2.992876 7 H s
109 -2.550323 4 C s 197 2.502323 10 H s
237 -2.266402 14 H s 134 -1.698781 5 C s
Vector 45 Occ=0.000000D+00 E= 1.389887D-01
MO Center= -3.1D-03, -8.2D-03, 1.8D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.482860 4 C s 14 -11.158858 1 C s
138 -7.231018 5 C s 207 -3.750939 11 H s
157 3.686861 6 H s 187 -3.553899 9 H s
237 3.140654 14 H s 197 -3.026220 10 H s
167 2.292011 7 H s 105 -1.834312 4 C s
Vector 46 Occ=0.000000D+00 E= 1.471541D-01
MO Center= -9.2D-02, 5.0D-03, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -6.835150 5 C s 14 6.346506 1 C s
167 6.041560 7 H s 227 -5.888517 13 H s
140 -5.141931 5 C py 15 3.786100 1 C px
17 -3.493756 1 C pz 177 -2.776593 8 H s
187 2.527585 9 H s 217 2.508458 12 H s
Vector 47 Occ=0.000000D+00 E= 1.471943D-01
MO Center= 1.6D-01, 2.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.972310 11 H s 109 6.826064 4 C s
112 -5.365573 4 C pz 138 -3.781159 5 C s
227 -3.500885 13 H s 167 -3.458964 7 H s
140 -3.220065 5 C py 111 3.191313 4 C py
16 -3.048444 1 C py 14 -2.945087 1 C s
Vector 48 Occ=0.000000D+00 E= 1.483700D-01
MO Center= -6.6D-01, 7.8D-01, 7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.253660 5 C s 109 -12.102167 4 C s
14 -11.659404 1 C s 45 7.421849 2 C py
46 6.330267 2 C pz 44 -5.157174 2 C px
157 -4.631714 6 H s 187 -4.551863 9 H s
140 4.012225 5 C py 141 3.944874 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.486669D-01
MO Center= 5.8D-01, -9.8D-01, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.765969 1 C s 109 -20.545182 4 C s
44 9.111333 2 C px 46 6.278360 2 C pz
15 5.361647 1 C px 217 4.723950 12 H s
237 -4.737213 14 H s 110 4.061411 4 C px
112 3.996514 4 C pz 197 -3.357141 10 H s
Vector 50 Occ=0.000000D+00 E= 1.548426D-01
MO Center= -5.3D-01, -3.4D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.983093 2 C px 110 -4.927599 4 C px
15 -4.900659 1 C px 139 -4.825144 5 C px
177 -4.784532 8 H s 157 -4.732242 6 H s
16 3.750882 1 C py 197 3.278318 10 H s
17 -3.212473 1 C pz 237 3.056667 14 H s
Vector 51 Occ=0.000000D+00 E= 1.548561D-01
MO Center= 1.2D-01, -5.7D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.691528 5 C pz 45 5.491470 2 C py
111 -5.172714 4 C py 46 5.092409 2 C pz
43 -4.908382 2 C s 217 -4.784197 12 H s
187 4.251980 9 H s 237 -3.975857 14 H s
138 3.495156 5 C s 112 -3.432804 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.550669D-01
MO Center= -5.0D-01, -1.1D+00, 9.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.984326 2 C s 109 -12.497136 4 C s
14 -12.277743 1 C s 138 -12.290956 5 C s
46 4.999233 2 C pz 45 -4.522448 2 C py
80 3.619664 3 Cl s 140 -3.622185 5 C py
15 -3.095678 1 C px 112 2.856470 4 C pz
Vector 53 Occ=0.000000D+00 E= 1.657508D-01
MO Center= -1.6D-01, -3.5D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.714865 2 C s 45 5.529790 2 C py
46 -4.500864 2 C pz 14 -4.292110 1 C s
109 -4.281603 4 C s 138 -4.276974 5 C s
140 -3.613554 5 C py 112 3.171083 4 C pz
64 -2.853112 3 Cl s 16 -2.663447 1 C py
Vector 54 Occ=0.000000D+00 E= 1.787364D-01
MO Center= -4.2D-01, -9.6D-01, 7.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 8.525516 10 H s 237 -8.536014 14 H s
157 8.477709 6 H s 177 -8.512399 8 H s
187 -8.482980 9 H s 217 8.519519 12 H s
110 -7.384454 4 C px 139 7.392443 5 C px
17 -7.005893 1 C pz 16 -5.689245 1 C py
Vector 55 Occ=0.000000D+00 E= 1.881218D-01
MO Center= -3.4D-01, -4.8D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 87.910882 2 C s 14 -25.326775 1 C s
109 -25.320540 4 C s 138 -21.926930 5 C s
80 -16.784914 3 Cl s 15 -6.208314 1 C px
112 5.244676 4 C pz 140 -4.441714 5 C py
39 -4.117633 2 C s 82 3.380631 3 Cl py
Vector 56 Occ=0.000000D+00 E= 1.887949D-01
MO Center= 1.2D-02, -1.5D+00, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.227446 5 C s 43 -15.093667 2 C s
227 -6.594666 13 H s 45 4.875096 2 C py
46 4.029111 2 C pz 141 3.902712 5 C pz
44 -3.103176 2 C px 207 2.983051 11 H s
139 -2.904395 5 C px 80 2.886423 3 Cl s
Vector 57 Occ=0.000000D+00 E= 1.888204D-01
MO Center= -8.1D-01, -4.6D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.496491 1 C s 109 -11.332915 4 C s
44 5.904142 2 C px 167 -5.593897 7 H s
207 5.429393 11 H s 46 3.941755 2 C pz
157 2.945499 6 H s 187 -2.908140 9 H s
111 2.805895 4 C py 15 2.421802 1 C px
Vector 58 Occ=0.000000D+00 E= 2.327286D-01
MO Center= -2.7D-01, -5.4D-01, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.601043 4 C px 139 -2.470429 5 C px
17 2.452889 1 C pz 156 -2.262289 6 H s
176 2.270351 8 H s 196 -2.237478 10 H s
186 2.224440 9 H s 216 -2.178706 12 H s
236 2.185485 14 H s 16 1.924911 1 C py
Vector 59 Occ=0.000000D+00 E= 2.334755D-01
MO Center= -7.6D-02, -5.4D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.041754 5 C s 109 -15.559371 4 C s
14 -13.477299 1 C s 45 7.812418 2 C py
46 6.799532 2 C pz 141 5.504640 5 C pz
44 -5.040867 2 C px 140 4.207358 5 C py
139 -4.097488 5 C px 111 3.973249 4 C py
Vector 60 Occ=0.000000D+00 E= 2.337436D-01
MO Center= -2.8D-01, -3.0D-01, 4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.366614 1 C s 109 -24.200342 4 C s
44 9.445683 2 C px 46 6.172738 2 C pz
15 6.008684 1 C px 110 4.973103 4 C px
112 3.926563 4 C pz 17 3.460321 1 C pz
139 3.061125 5 C px 237 -2.921086 14 H s
Vector 61 Occ=0.000000D+00 E= 2.528307D-01
MO Center= -5.3D-02, -6.0D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.792250 5 C s 109 -15.523680 4 C s
14 -15.408589 1 C s 45 11.972295 2 C py
46 10.104212 2 C pz 44 -8.355322 2 C px
140 7.896275 5 C py 15 -5.024853 1 C px
141 4.954489 5 C pz 112 4.404613 4 C pz
Vector 62 Occ=0.000000D+00 E= 2.530983D-01
MO Center= -3.2D-01, -2.2D-01, 4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.095818 1 C s 109 -27.052372 4 C s
44 14.699179 2 C px 46 10.202195 2 C pz
15 8.829571 1 C px 112 7.623601 4 C pz
110 3.843254 4 C px 111 2.859765 4 C py
40 -2.516481 2 C px 10 -2.233225 1 C s
Vector 63 Occ=0.000000D+00 E= 2.649277D-01
MO Center= 2.5D-02, 5.4D-02, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.353392 3 Cl s 43 -18.983022 2 C s
45 -15.260982 2 C py 46 12.388192 2 C pz
44 -6.903397 2 C px 82 -6.913543 3 Cl py
83 5.644322 3 Cl pz 64 -3.432325 3 Cl s
138 -3.302067 5 C s 81 -3.159367 3 Cl px
Vector 64 Occ=0.000000D+00 E= 2.814370D-01
MO Center= -8.6D-02, -1.8D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.851350 2 C s 138 -23.601814 5 C s
14 -23.419543 1 C s 109 -23.331497 4 C s
39 7.545231 2 C s 10 -5.963437 1 C s
105 -5.956484 4 C s 134 -5.936653 5 C s
140 -4.536175 5 C py 112 4.325789 4 C pz
Vector 65 Occ=0.000000D+00 E= 3.181680D-01
MO Center= -6.0D-02, -9.7D-01, 6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.291527 5 C s 14 -13.891153 1 C s
109 -10.287380 4 C s 134 5.156658 5 C s
226 -5.035854 13 H s 216 -4.758887 12 H s
236 -4.762155 14 H s 45 -3.609197 2 C py
227 -3.398820 13 H s 16 3.320343 1 C py
Vector 66 Occ=0.000000D+00 E= 3.182728D-01
MO Center= -4.5D-01, -1.5D-01, 8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.169891 4 C s 14 -20.096134 1 C s
105 4.665556 4 C s 206 -4.579883 11 H s
196 -4.336988 10 H s 186 -4.307968 9 H s
10 -4.220954 1 C s 166 4.154453 7 H s
44 4.127665 2 C px 176 3.938963 8 H s
Vector 67 Occ=0.000000D+00 E= 3.840437D-01
MO Center= -2.4D-01, 1.3D-01, -3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.479967 1 C s 134 -4.767186 5 C s
167 -3.100449 7 H s 166 -2.799524 7 H s
16 -2.317534 1 C py 227 2.267173 13 H s
17 2.112627 1 C pz 6 -2.081932 1 C s
226 2.021112 13 H s 140 1.859510 5 C py
Vector 68 Occ=0.000000D+00 E= 3.841120D-01
MO Center= 3.8D-01, 1.9D-01, 8.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.480377 4 C s 134 -4.747663 5 C s
207 -3.098698 11 H s 206 -2.788069 11 H s
111 -2.301095 4 C py 227 2.269866 13 H s
112 2.211380 4 C pz 101 -2.082039 4 C s
226 2.033428 13 H s 140 1.950143 5 C py
Vector 69 Occ=0.000000D+00 E= 3.905420D-01
MO Center= -2.3D-01, -5.1D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 62.038876 2 C s 80 -25.265154 3 Cl s
82 5.295190 3 Cl py 83 -4.323221 3 Cl pz
45 4.098254 2 C py 226 -3.511119 13 H s
166 -3.483233 7 H s 206 -3.495281 11 H s
216 -3.450611 12 H s 236 -3.451921 14 H s
Vector 70 Occ=0.000000D+00 E= 4.066861D-01
MO Center= 2.7D-01, 5.8D-01, -4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.645932 3 Cl s 43 14.201445 2 C s
14 -12.011946 1 C s 109 -11.945361 4 C s
138 -11.804802 5 C s 45 -9.697527 2 C py
46 7.978126 2 C pz 39 -7.828637 2 C s
44 -4.492603 2 C px 64 4.061258 3 Cl s
Vector 71 Occ=0.000000D+00 E= 4.079139D-01
MO Center= -3.0D-01, -1.2D-01, 6.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.476263 5 C s 134 8.072292 5 C s
14 -6.112832 1 C s 10 -4.905987 1 C s
109 -3.897454 4 C s 45 3.837152 2 C py
105 -3.179130 4 C s 44 -3.147811 2 C px
46 2.674786 2 C pz 196 2.585845 10 H s
Vector 72 Occ=0.000000D+00 E= 4.079810D-01
MO Center= -8.0D-02, -7.1D-01, 4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.602491 4 C s 14 -8.283228 1 C s
105 7.495763 4 C s 10 -6.482445 1 C s
44 -4.223818 2 C px 46 -3.583696 2 C pz
236 2.457574 14 H s 156 2.337940 6 H s
216 -2.173973 12 H s 101 -2.056644 4 C s
Vector 73 Occ=0.000000D+00 E= 4.395073D-01
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.411887 2 C s 80 -15.097659 3 Cl s
39 -11.279335 2 C s 14 -3.955417 1 C s
109 -3.938138 4 C s 138 -3.953379 5 C s
45 3.614795 2 C py 64 -3.386097 3 Cl s
10 3.269594 1 C s 105 3.274242 4 C s
Vector 74 Occ=0.000000D+00 E= 4.499982D-01
MO Center= 1.9D-01, 6.4D-01, -7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.167026 1 C s 138 -3.697433 5 C s
10 -3.318155 1 C s 134 2.909718 5 C s
40 -2.797025 2 C px 41 1.596024 2 C py
77 1.558903 3 Cl px 177 -1.474394 8 H s
157 -1.449539 6 H s 11 -1.368549 1 C px
Vector 75 Occ=0.000000D+00 E= 4.500493D-01
MO Center= 4.5D-01, 7.6D-01, -4.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.572776 4 C s 105 -3.577436 4 C s
138 -2.672446 5 C s 42 2.576329 2 C pz
134 2.149280 5 C s 14 -1.837230 1 C s
187 -1.586810 9 H s 197 -1.593344 10 H s
41 1.535603 2 C py 10 1.481247 1 C s
Vector 76 Occ=0.000000D+00 E= 4.675572D-01
MO Center= -5.0D-02, -1.1D-01, 8.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.244577 2 C s 109 -10.796116 4 C s
14 -10.692206 1 C s 39 10.439593 2 C s
138 -10.343387 5 C s 80 -8.854468 3 Cl s
10 -8.515592 1 C s 105 -8.536010 4 C s
134 -8.480841 5 C s 6 2.640936 1 C s
Vector 77 Occ=0.000000D+00 E= 4.727983D-01
MO Center= 2.6D-02, 2.8D-01, -6.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.495570 5 C s 14 -15.542845 1 C s
109 -13.589182 4 C s 45 9.956247 2 C py
46 7.989321 2 C pz 44 -7.394763 2 C px
140 4.650983 5 C py 134 3.245301 5 C s
15 -2.736441 1 C px 112 2.292647 4 C pz
Vector 78 Occ=0.000000D+00 E= 4.730341D-01
MO Center= 1.4D-01, 8.7D-02, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -26.034235 4 C s 14 24.968328 1 C s
44 11.793801 2 C px 46 8.729181 2 C pz
15 4.398478 1 C px 112 4.299442 4 C pz
105 -2.787963 4 C s 10 2.704088 1 C s
156 -1.939852 6 H s 186 1.928013 9 H s
Vector 79 Occ=0.000000D+00 E= 5.130047D-01
MO Center= -5.9D-02, -9.6D-02, 1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.942447 5 C s 14 -5.683672 1 C s
109 -4.239675 4 C s 45 3.664450 2 C py
141 3.407557 5 C pz 44 -2.953604 2 C px
139 -2.901090 5 C px 157 -2.912513 6 H s
46 2.833960 2 C pz 187 -2.813403 9 H s
Vector 80 Occ=0.000000D+00 E= 5.130483D-01
MO Center= -4.3D-02, -1.2D-01, 7.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.107522 4 C s 14 8.285358 1 C s
44 4.301622 2 C px 46 3.407901 2 C pz
110 3.423835 4 C px 15 3.336041 1 C px
177 2.858261 8 H s 17 2.723894 1 C pz
197 -2.705866 10 H s 112 2.374596 4 C pz
Vector 81 Occ=0.000000D+00 E= 5.235384D-01
MO Center= -3.3D-01, -7.2D-01, 5.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.630148 2 C s 10 -9.186647 1 C s
105 -9.179783 4 C s 134 -9.177653 5 C s
64 -5.837088 3 Cl s 39 4.967697 2 C s
80 4.736757 3 Cl s 138 -4.706987 5 C s
14 -4.672397 1 C s 109 -4.651749 4 C s
Vector 82 Occ=0.000000D+00 E= 5.294375D-01
MO Center= -3.6D-01, -7.9D-01, 6.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.952664 4 C px 139 -3.963300 5 C px
17 3.752323 1 C pz 16 3.063234 1 C py
141 -2.767236 5 C pz 157 -2.703534 6 H s
217 -2.712699 12 H s 237 2.712638 14 H s
177 2.698881 8 H s 187 2.706266 9 H s
Vector 83 Occ=0.000000D+00 E= 5.601663D-01
MO Center= -1.7D-01, -6.0D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.889955 5 C s 14 -11.389570 1 C s
44 -4.661377 2 C px 45 4.517466 2 C py
109 -4.525941 4 C s 46 2.926271 2 C pz
134 -2.852725 5 C s 156 -2.476971 6 H s
186 -2.260714 9 H s 226 -2.265024 13 H s
Vector 84 Occ=0.000000D+00 E= 5.602164D-01
MO Center= -1.9D-01, -1.6D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.750501 4 C s 14 -11.735012 1 C s
46 -4.918690 2 C pz 44 -4.813632 2 C px
138 -3.975562 5 C s 105 -2.817860 4 C s
176 -2.462338 8 H s 206 -2.244311 11 H s
216 -2.227591 12 H s 10 2.122556 1 C s
Vector 85 Occ=0.000000D+00 E= 5.652402D-01
MO Center= -6.2D-01, -1.2D+00, 3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -6.426118 5 C s 14 6.061637 1 C s
227 4.461649 13 H s 167 -4.118659 7 H s
44 2.540161 2 C px 141 -2.287272 5 C pz
13 -2.046573 1 C pz 137 1.979023 5 C pz
217 -1.886717 12 H s 177 1.861667 8 H s
Vector 86 Occ=0.000000D+00 E= 5.652589D-01
MO Center= -2.6D-01, -7.2D-01, 1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.252847 4 C s 207 -4.957021 11 H s
14 -4.149354 1 C s 138 -3.124108 5 C s
167 2.786080 7 H s 111 -2.515825 4 C py
46 -2.461522 2 C pz 107 2.252869 4 C py
227 2.171649 13 H s 12 -1.891911 1 C py
Vector 87 Occ=0.000000D+00 E= 5.665226D-01
MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.174209 6 H s 177 -3.167111 8 H s
187 -3.176065 9 H s 197 3.163418 10 H s
217 3.173631 12 H s 237 -3.166922 14 H s
106 2.302400 4 C px 135 -2.286802 5 C px
13 2.185858 1 C pz 139 1.911377 5 C px
Vector 88 Occ=0.000000D+00 E= 5.766457D-01
MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.449942 2 C s 39 15.089909 2 C s
138 -9.657707 5 C s 14 -9.606338 1 C s
109 -9.563192 4 C s 10 -7.374816 1 C s
105 -7.400824 4 C s 134 -7.368102 5 C s
136 -3.348659 5 C py 108 3.194470 4 C pz
Vector 89 Occ=0.000000D+00 E= 5.881670D-01
MO Center= -5.0D-01, -5.2D-01, 4.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.525706 1 C s 138 -8.621507 5 C s
10 5.911186 1 C s 134 -4.879902 5 C s
44 4.225135 2 C px 15 3.967971 1 C px
166 -3.026003 7 H s 226 2.497126 13 H s
40 -2.483968 2 C px 6 -2.332288 1 C s
Vector 90 Occ=0.000000D+00 E= 5.882035D-01
MO Center= 1.3D-01, -3.2D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.058186 4 C s 138 -7.121663 5 C s
105 6.205462 4 C s 14 -4.009279 1 C s
134 -4.028013 5 C s 46 -3.828368 2 C pz
112 -3.326686 4 C pz 206 -3.188317 11 H s
101 -2.452195 4 C s 45 -2.384943 2 C py
Vector 91 Occ=0.000000D+00 E= 6.005103D-01
MO Center= -3.1D-01, -6.8D-01, 5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.833237 2 C s 80 -18.975624 3 Cl s
39 8.524485 2 C s 45 6.295678 2 C py
46 -5.097107 2 C pz 82 3.476437 3 Cl py
44 2.882649 2 C px 83 -2.834683 3 Cl pz
137 -2.201032 5 C pz 14 -2.116959 1 C s
Vector 92 Occ=0.000000D+00 E= 6.028083D-01
MO Center= -9.4D-02, -1.6D-01, 4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.957843 2 C px 45 -2.453517 2 C py
134 2.404790 5 C s 156 2.267144 6 H s
186 2.199759 9 H s 140 -1.995915 5 C py
10 -1.967006 1 C s 236 -1.896308 14 H s
177 1.828669 8 H s 15 1.779426 1 C px
Vector 93 Occ=0.000000D+00 E= 6.028395D-01
MO Center= -1.8D-01, -4.5D-01, 4.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.014720 2 C pz 105 2.534243 4 C s
44 2.449500 2 C px 176 2.375828 8 H s
216 2.345815 12 H s 112 2.188522 4 C pz
157 1.762886 6 H s 187 -1.673941 9 H s
10 -1.637285 1 C s 196 -1.591378 10 H s
Vector 94 Occ=0.000000D+00 E= 6.493992D-01
MO Center= -1.0D-01, -8.2D-01, -3.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.192996 5 C s 134 14.516124 5 C s
14 -13.411843 1 C s 10 -9.190104 1 C s
109 -7.730275 4 C s 226 -5.625102 13 H s
105 -5.320107 4 C s 216 -4.961059 12 H s
236 -4.670576 14 H s 176 3.784868 8 H s
Vector 95 Occ=0.000000D+00 E= 6.494771D-01
MO Center= -3.2D-01, -1.0D-01, 7.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.062730 4 C s 14 -16.798944 1 C s
105 13.702269 4 C s 10 -11.457808 1 C s
206 -5.306688 11 H s 186 -4.886527 9 H s
166 4.454787 7 H s 156 4.399620 6 H s
196 -4.199909 10 H s 101 -3.477491 4 C s
Vector 96 Occ=0.000000D+00 E= 6.525533D-01
MO Center= 3.7D-02, 7.7D-02, -6.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.848892 2 C s 64 -10.947949 3 Cl s
14 -9.625911 1 C s 138 -9.624210 5 C s
109 -9.556036 4 C s 39 6.681173 2 C s
45 -4.914993 2 C py 46 3.992107 2 C pz
63 3.864323 3 Cl s 206 -3.484686 11 H s
Vector 97 Occ=0.000000D+00 E= 6.798795D-01
MO Center= -1.1D-01, -2.4D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 65.616944 2 C s 39 -33.838395 2 C s
14 -17.581601 1 C s 109 -17.658438 4 C s
138 -17.649552 5 C s 80 -14.313239 3 Cl s
35 9.460167 2 C s 10 6.421217 1 C s
105 6.394671 4 C s 134 6.410293 5 C s
Vector 98 Occ=0.000000D+00 E= 7.204298D-01
MO Center= -1.7D-01, -6.0D-01, 5.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.275689 4 C s 107 -2.088194 4 C py
134 -1.855525 5 C s 137 -1.841586 5 C pz
46 -1.434429 2 C pz 207 1.210817 11 H s
45 -1.079360 2 C py 205 -1.077754 11 H s
106 -1.017955 4 C px 227 -0.990852 13 H s
Vector 99 Occ=0.000000D+00 E= 7.204367D-01
MO Center= -3.8D-01, -6.0D-01, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.390005 1 C s 12 -1.883926 1 C py
44 1.668327 2 C px 134 -1.545158 5 C s
135 1.401914 5 C px 13 1.338079 1 C pz
167 1.266049 7 H s 165 -1.130787 7 H s
106 1.125101 4 C px 137 -0.873638 5 C pz
Vector 100 Occ=0.000000D+00 E= 7.215087D-01
MO Center= -1.1D-01, -2.5D-01, 2.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.262081 2 C s 80 -22.438787 3 Cl s
39 7.887426 2 C s 45 5.312378 2 C py
14 5.032831 1 C s 109 5.028364 4 C s
138 5.047054 5 C s 156 -4.598089 6 H s
176 -4.599767 8 H s 186 -4.602970 9 H s
Vector 101 Occ=0.000000D+00 E= 7.906253D-01
MO Center= -5.1D-01, -3.4D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.457383 1 C s 10 -13.734997 1 C s
138 -9.063559 5 C s 134 8.062945 5 C s
109 -6.401254 4 C s 105 5.681272 4 C s
40 -5.401831 2 C px 11 -4.210724 1 C px
15 4.026923 1 C px 6 3.798488 1 C s
Vector 102 Occ=0.000000D+00 E= 7.906811D-01
MO Center= 1.5D-01, -4.3D-01, 4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.136951 4 C s 105 -12.586822 4 C s
138 -12.592500 5 C s 134 11.214092 5 C s
42 4.561910 2 C pz 108 3.646068 4 C pz
41 3.472942 2 C py 101 3.480821 4 C s
112 -3.285078 4 C pz 46 -3.085566 2 C pz
Vector 103 Occ=0.000000D+00 E= 8.005481D-01
MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.646138 4 C px 135 -1.647223 5 C px
13 1.565150 1 C pz 12 1.276716 1 C py
137 -1.155123 5 C pz 107 -1.091492 4 C py
195 -0.873674 10 H s 235 0.874030 14 H s
155 -0.868185 6 H s 175 0.868571 8 H s
Vector 104 Occ=0.000000D+00 E= 8.395695D-01
MO Center= 2.7D-01, 5.9D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 9.764678 3 Cl s 39 -5.653170 2 C s
43 4.013045 2 C s 63 -3.818204 3 Cl s
90 -2.203980 3 Cl dxx 78 -2.015871 3 Cl py
95 -1.932340 3 Cl dzz 45 -1.850906 2 C py
93 -1.733095 3 Cl dyy 35 1.686146 2 C s
Vector 105 Occ=0.000000D+00 E= 8.682972D-01
MO Center= -4.2D-01, -2.3D-01, 5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.853850 5 C s 105 -1.722117 4 C s
130 -1.596415 5 C s 45 1.172670 2 C py
10 -1.130991 1 C s 46 1.084726 2 C pz
148 -1.005988 5 C dxx 101 0.964276 4 C s
153 -0.965073 5 C dzz 41 -0.740669 2 C py
Vector 106 Occ=0.000000D+00 E= 8.683070D-01
MO Center= 1.4D-02, -6.5D-01, 2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.642708 1 C s 105 -2.299131 4 C s
44 1.490477 2 C px 6 -1.478803 1 C s
101 1.286717 4 C s 40 -0.941057 2 C px
27 -0.852758 1 C dyy 29 -0.853164 1 C dzz
46 0.856594 2 C pz 24 -0.798150 1 C dxx
Vector 107 Occ=0.000000D+00 E= 9.454151D-01
MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.500057 9 H px 221 -0.500193 12 H px
163 0.491523 6 H pz 243 -0.488525 14 H pz
182 0.478531 8 H py 202 -0.477047 10 H py
211 -0.222657 11 H px 231 0.223114 13 H px
173 -0.210832 7 H pz 172 -0.172348 7 H py
Vector 108 Occ=0.000000D+00 E= 1.001382D+00
MO Center= -3.4D-01, -6.2D-01, 5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.247616 1 C s 105 -4.865312 4 C s
6 -1.636724 1 C s 101 1.517668 4 C s
40 1.247856 2 C px 122 1.202684 4 C dyy
27 -1.173982 1 C dyy 11 0.967221 1 C px
108 0.920420 4 C pz 216 0.913170 12 H s
Vector 109 Occ=0.000000D+00 E= 1.001419D+00
MO Center= -2.7D-01, -7.0D-01, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.841241 5 C s 105 -3.255769 4 C s
10 -2.585867 1 C s 130 -1.821926 5 C s
148 -1.212834 5 C dxx 119 1.177337 4 C dxx
153 -1.105193 5 C dzz 136 1.075207 5 C py
101 1.015379 4 C s 41 1.004144 2 C py
Vector 110 Occ=0.000000D+00 E= 1.017893D+00
MO Center= -4.8D-02, -1.0D-01, 8.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.110040 3 Cl s 41 -4.364178 2 C py
42 3.564840 2 C pz 43 -3.191372 2 C s
63 -2.475942 3 Cl s 40 -1.981471 2 C px
78 -1.774942 3 Cl py 107 1.650228 4 C py
137 -1.623453 5 C pz 105 -1.574718 4 C s
Vector 111 Occ=0.000000D+00 E= 1.025619D+00
MO Center= -2.3D-01, -4.3D-01, 4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.829815 4 C s 40 5.724601 2 C px
10 5.116376 1 C s 42 4.750489 2 C pz
109 -3.855114 4 C s 108 3.423624 4 C pz
14 3.376177 1 C s 11 2.884656 1 C px
135 -1.674400 5 C px 41 1.275248 2 C py
Vector 112 Occ=0.000000D+00 E= 1.025640D+00
MO Center= -2.0D-01, -5.1D-01, 3.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.321540 5 C s 41 4.995006 2 C py
40 -4.231829 2 C px 138 4.158817 5 C s
10 -3.785676 1 C s 42 3.758868 2 C pz
136 3.499521 5 C py 105 -2.540582 4 C s
14 -2.489906 1 C s 11 -2.133193 1 C px
Vector 113 Occ=0.000000D+00 E= 1.064963D+00
MO Center= -5.4D-01, -2.8D-01, 3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.381515 5 C s 109 -6.364552 4 C s
46 4.533332 2 C pz 45 4.033342 2 C py
134 3.235053 5 C s 105 -2.790045 4 C s
107 1.938581 4 C py 137 1.899866 5 C pz
130 -1.881487 5 C s 13 1.691799 1 C pz
Vector 114 Occ=0.000000D+00 E= 1.064981D+00
MO Center= 1.4D-01, -5.8D-01, 3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.942523 1 C s 44 5.717622 2 C px
109 -4.864995 4 C s 10 3.476586 1 C s
138 -3.081645 5 C s 135 2.186089 5 C px
106 2.169422 4 C px 105 -2.126224 4 C s
6 -2.022398 1 C s 40 -1.909430 2 C px
Vector 115 Occ=0.000000D+00 E= 1.111513D+00
MO Center= -3.6D-01, -8.0D-01, 6.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -2.817437 5 C px 106 2.794677 4 C px
13 2.676937 1 C pz 12 2.153684 1 C py
157 2.110054 6 H s 177 -2.115634 8 H s
187 -2.116382 9 H s 197 2.110528 10 H s
217 2.111161 12 H s 237 -2.116298 14 H s
Vector 116 Occ=0.000000D+00 E= 1.112223D+00
MO Center= -1.8D-01, -4.0D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.926867 2 C s 10 -3.885465 1 C s
105 -3.888348 4 C s 134 -3.889443 5 C s
41 2.969240 2 C py 43 -2.786892 2 C s
35 -2.576883 2 C s 42 -2.421809 2 C pz
80 2.258320 3 Cl s 64 -1.726902 3 Cl s
Vector 117 Occ=0.000000D+00 E= 1.134331D+00
MO Center= -3.3D-01, -7.2D-01, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.297254 2 C s 45 -6.183598 2 C py
10 -6.067610 1 C s 39 6.084965 2 C s
105 -6.072792 4 C s 134 -6.074601 5 C s
14 -5.730156 1 C s 109 -5.718851 4 C s
138 -5.740251 5 C s 80 5.566881 3 Cl s
Vector 118 Occ=0.000000D+00 E= 1.190600D+00
MO Center= -1.9D-01, -5.7D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 11.276178 5 C s 10 -7.524616 1 C s
138 6.093792 5 C s 130 -4.235672 5 C s
14 -4.068012 1 C s 105 -3.760644 4 C s
45 3.287471 2 C py 44 -3.141243 2 C px
153 -2.854444 5 C dzz 6 2.826648 1 C s
Vector 119 Occ=0.000000D+00 E= 1.190645D+00
MO Center= -2.3D-01, -3.5D-01, 5.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.843443 4 C s 10 -8.685241 1 C s
109 5.870436 4 C s 14 -4.699215 1 C s
101 -4.071867 4 C s 44 -3.623176 2 C px
46 -3.388993 2 C pz 6 3.261357 1 C s
122 -2.973905 4 C dyy 27 2.732838 1 C dyy
Vector 120 Occ=0.000000D+00 E= 1.200179D+00
MO Center= -5.1D-01, -7.5D-01, -3.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.307842 5 C pz 12 2.179912 1 C py
165 2.065540 7 H s 225 -2.052695 13 H s
13 -2.032011 1 C pz 14 1.997371 1 C s
138 -1.981475 5 C s 167 -1.951750 7 H s
227 1.939640 13 H s 141 -1.551913 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.200219D+00
MO Center= 4.7D-02, -2.7D-01, 8.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.816258 4 C py 205 2.377259 11 H s
109 2.321412 4 C s 207 -2.244572 11 H s
111 -1.819281 4 C py 105 1.689207 4 C s
106 1.582446 4 C px 12 -1.525431 1 C py
225 -1.200218 13 H s 165 -1.176713 7 H s
Vector 122 Occ=0.000000D+00 E= 1.244896D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -2.177736 5 C s 106 2.054380 4 C px
138 1.964490 5 C s 10 1.720887 1 C s
130 1.725779 5 C s 14 -1.597717 1 C s
40 -1.587179 2 C px 107 -1.544767 4 C py
12 -1.523720 1 C py 151 1.521250 5 C dyy
Vector 123 Occ=0.000000D+00 E= 1.244934D+00
MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.252089 4 C s 109 -2.061196 4 C s
135 -1.898714 5 C px 13 -1.865415 1 C pz
101 -1.791105 4 C s 137 -1.676510 5 C pz
124 -1.660636 4 C dzz 42 1.611238 2 C pz
10 -1.505444 1 C s 40 1.372053 2 C px
Vector 124 Occ=0.000000D+00 E= 1.254428D+00
MO Center= -1.7D-01, -3.7D-01, 3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.628517 2 C s 39 8.370847 2 C s
64 -8.075445 3 Cl s 80 -6.701739 3 Cl s
10 -5.872755 1 C s 105 -5.868320 4 C s
134 -5.865540 5 C s 14 -5.459585 1 C s
109 -5.452358 4 C s 138 -5.473573 5 C s
Vector 125 Occ=0.000000D+00 E= 1.280343D+00
MO Center= -3.0D-01, -4.8D-01, 5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -7.425475 4 C s 10 6.909477 1 C s
40 3.935144 2 C px 11 3.051604 1 C px
42 3.037260 2 C pz 108 2.916623 4 C pz
44 -2.118997 2 C px 46 -1.632329 2 C pz
27 -1.458358 1 C dyy 149 -1.429320 5 C dxy
Vector 126 Occ=0.000000D+00 E= 1.280373D+00
MO Center= -2.1D-01, -6.5D-01, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.272552 5 C s 10 -4.628885 1 C s
105 -3.670264 4 C s 41 3.355681 2 C py
136 3.038631 5 C py 40 -2.634641 2 C px
42 2.644961 2 C pz 11 -2.042719 1 C px
45 -1.804941 2 C py 121 -1.699453 4 C dxz
Vector 127 Occ=0.000000D+00 E= 1.288048D+00
MO Center= -2.8D-01, -6.3D-01, 5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.055656 2 C s 80 -12.224592 3 Cl s
14 -9.196884 1 C s 109 -9.194213 4 C s
138 -9.207710 5 C s 105 -8.614846 4 C s
10 -8.571760 1 C s 134 -8.604768 5 C s
39 8.371215 2 C s 11 -2.906333 1 C px
Vector 128 Occ=0.000000D+00 E= 1.317368D+00
MO Center= -3.5D-01, -7.7D-01, 6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.160796 2 C s 14 -8.594632 1 C s
109 -8.592117 4 C s 138 -8.595124 5 C s
35 3.485218 2 C s 136 -2.681896 5 C py
108 2.662591 4 C pz 11 -2.557895 1 C px
53 2.234605 2 C dxx 58 2.022547 2 C dzz
Vector 129 Occ=0.000000D+00 E= 1.332027D+00
MO Center= -1.8D-01, -3.8D-01, 3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.975258 6 H s 176 1.975007 8 H s
186 1.980583 9 H s 196 -1.971723 10 H s
216 -1.979534 12 H s 236 1.970397 14 H s
106 1.904827 4 C px 135 -1.902871 5 C px
13 1.810851 1 C pz 12 1.476494 1 C py
Vector 130 Occ=0.000000D+00 E= 1.335925D+00
MO Center= -5.7D-01, -6.6D-01, -5.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.640054 1 C s 10 2.615350 1 C s
138 -2.353452 5 C s 134 -2.330435 5 C s
166 -1.827704 7 H s 28 1.638613 1 C dyz
226 1.628911 13 H s 12 -1.572330 1 C py
40 1.489938 2 C px 150 -1.301115 5 C dxz
Vector 131 Occ=0.000000D+00 E= 1.335979D+00
MO Center= 1.3D-01, -3.2D-01, 8.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.893924 4 C s 105 2.856567 4 C s
206 -1.997167 11 H s 107 -1.790768 4 C py
138 -1.688131 5 C s 134 -1.668268 5 C s
120 -1.479849 4 C dxy 42 -1.374770 2 C pz
137 -1.222673 5 C pz 14 -1.195760 1 C s
Vector 132 Occ=0.000000D+00 E= 1.352269D+00
MO Center= -2.7D-01, -6.2D-01, 4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.600501 5 C s 14 -8.624386 1 C s
134 7.335022 5 C s 10 -5.023085 1 C s
109 -3.961015 4 C s 45 2.909975 2 C py
130 -2.896154 5 C s 44 -2.862041 2 C px
226 -2.699573 13 H s 105 -2.310380 4 C s
Vector 133 Occ=0.000000D+00 E= 1.352310D+00
MO Center= -2.7D-01, -5.7D-01, 5.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.266398 4 C s 14 -9.577620 1 C s
105 7.139386 4 C s 10 -5.577344 1 C s
44 -3.174247 2 C px 46 -3.062674 2 C pz
101 -2.819100 4 C s 138 -2.689409 5 C s
206 -2.627994 11 H s 11 -2.472360 1 C px
Vector 134 Occ=0.000000D+00 E= 1.443858D+00
MO Center= -3.4D-01, -7.4D-01, 6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.767266 5 C dxy 121 1.643149 4 C dxz
106 1.306816 4 C px 135 -1.294361 5 C px
13 1.241382 1 C pz 26 -1.194350 1 C dxz
152 1.148419 5 C dyz 12 1.018555 1 C py
25 -0.976973 1 C dxy 137 -0.906091 5 C pz
Vector 135 Occ=0.000000D+00 E= 1.449607D+00
MO Center= -4.9D-01, -4.0D-01, 7.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.148343 1 C s 109 -3.945229 4 C s
28 2.770150 1 C dyz 165 2.332672 7 H s
44 2.318142 2 C px 120 2.323175 4 C dxy
205 -2.213097 11 H s 12 2.060565 1 C py
107 -2.049371 4 C py 135 2.002111 5 C px
Vector 136 Occ=0.000000D+00 E= 1.449635D+00
MO Center= -9.9D-02, -8.8D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.658326 5 C s 225 2.619638 13 H s
109 -2.505638 4 C s 150 2.330833 5 C dxz
13 2.281667 1 C pz 106 -2.171442 4 C px
14 -2.140414 1 C s 175 2.017742 8 H s
195 2.024889 10 H s 176 1.904769 8 H s
Vector 137 Occ=0.000000D+00 E= 1.463869D+00
MO Center= -1.0D-01, -3.6D-01, 2.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.041574 1 C s 105 -6.964500 4 C s
6 -4.946034 1 C s 101 4.281465 4 C s
27 -3.888938 1 C dyy 40 -3.786370 2 C px
122 3.740389 4 C dyy 24 -3.581470 1 C dxx
29 -3.185965 1 C dzz 124 3.132136 4 C dzz
Vector 138 Occ=0.000000D+00 E= 1.463887D+00
MO Center= -1.9D-01, -2.8D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.669861 5 C s 130 -5.332298 5 C s
105 -5.271487 4 C s 153 -3.986024 5 C dzz
148 -3.801282 5 C dxx 151 -3.698165 5 C dyy
10 -3.397361 1 C s 101 3.240828 4 C s
119 3.031148 4 C dxx 41 -2.977306 2 C py
Vector 139 Occ=0.000000D+00 E= 1.524449D+00
MO Center= -3.5D-01, -7.6D-01, 6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.408912 3 Cl s 39 3.142021 2 C s
165 2.903928 7 H s 205 2.902983 11 H s
225 2.904869 13 H s 151 -2.271548 5 C dyy
6 -1.963348 1 C s 101 -1.964753 4 C s
130 -1.962358 5 C s 124 -1.952249 4 C dzz
Vector 140 Occ=0.000000D+00 E= 1.541865D+00
MO Center= -3.2D-01, -7.1D-01, 5.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.709784 2 C s 10 4.991231 1 C s
105 4.996179 4 C s 134 4.991923 5 C s
6 -3.959865 1 C s 101 -3.961871 4 C s
130 -3.961255 5 C s 153 -3.068180 5 C dzz
122 -2.954505 4 C dyy 24 -2.818853 1 C dxx
Vector 141 Occ=0.000000D+00 E= 1.570543D+00
MO Center= 1.2D-02, -7.6D-01, 3.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.894711 5 C s 109 -4.889658 4 C s
136 -3.068048 5 C py 152 -2.846463 5 C dyz
225 -2.787960 13 H s 123 2.522661 4 C dyz
226 -2.330363 13 H s 140 2.089176 5 C py
108 -2.014497 4 C pz 14 -2.001118 1 C s
Vector 142 Occ=0.000000D+00 E= 1.570556D+00
MO Center= -5.3D-01, -3.7D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.813088 1 C s 109 -5.135293 4 C s
165 -2.752979 7 H s 15 2.534795 1 C px
25 2.544766 1 C dxy 11 -2.461391 1 C px
26 -2.368747 1 C dxz 166 -2.299629 7 H s
108 -2.195668 4 C pz 40 -2.092381 2 C px
Vector 143 Occ=0.000000D+00 E= 1.580799D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.084199 6 H s 175 -2.081102 8 H s
185 -2.084873 9 H s 195 2.080936 10 H s
215 2.080385 12 H s 235 -2.079605 14 H s
26 1.455501 1 C dxz 119 -1.328245 4 C dxx
148 1.325615 5 C dxx 153 -1.263992 5 C dzz
Vector 144 Occ=0.000000D+00 E= 1.600624D+00
MO Center= -8.3D-01, -5.8D-01, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.574906 1 C s 10 5.346541 1 C s
138 -4.468780 5 C s 134 -3.259851 5 C s
11 -2.590532 1 C px 176 -2.572768 8 H s
109 -2.474186 4 C s 166 -2.435798 7 H s
156 -2.394974 6 H s 15 2.124382 1 C px
Vector 145 Occ=0.000000D+00 E= 1.600653D+00
MO Center= 2.4D-01, -6.1D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.315331 4 C s 138 -5.277725 5 C s
105 5.041509 4 C s 134 -3.997578 5 C s
196 -2.517057 10 H s 206 -2.298594 11 H s
54 2.283775 2 C dxy 55 2.186094 2 C dxz
236 2.170509 14 H s 186 -2.157015 9 H s
Vector 146 Occ=0.000000D+00 E= 1.601443D+00
MO Center= -1.2D-01, -3.6D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.866217 2 C s 39 -12.723525 2 C s
80 -10.393775 3 Cl s 35 5.132859 2 C s
134 5.081063 5 C s 105 4.904200 4 C s
10 4.803929 1 C s 14 -4.761782 1 C s
109 -4.646013 4 C s 53 4.561870 2 C dxx
Vector 147 Occ=0.000000D+00 E= 1.672645D+00
MO Center= -2.4D-01, -5.0D-01, 4.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.868849 5 C s 14 -6.051187 1 C s
134 4.830924 5 C s 10 -4.203282 1 C s
130 2.962592 5 C s 40 -2.913390 2 C px
55 2.705921 2 C dxz 6 -2.616134 1 C s
121 2.426570 4 C dxz 225 -2.318407 13 H s
Vector 148 Occ=0.000000D+00 E= 1.672706D+00
MO Center= -2.3D-01, -5.2D-01, 4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.533890 4 C s 105 5.223082 4 C s
14 -4.457022 1 C s 101 3.255666 4 C s
10 -3.151536 1 C s 42 -2.894439 2 C pz
138 -2.872599 5 C s 54 -2.800562 2 C dxy
205 -2.504289 11 H s 149 -2.439959 5 C dxy
Vector 149 Occ=0.000000D+00 E= 1.674676D+00
MO Center= -1.7D-01, -3.7D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.465283 2 C s 138 5.144816 5 C s
14 5.052269 1 C s 109 4.935184 4 C s
43 -4.201951 2 C s 80 -4.096896 3 Cl s
53 -3.436022 2 C dxx 64 -3.287104 3 Cl s
35 -3.243619 2 C s 58 -2.678748 2 C dzz
Vector 150 Occ=0.000000D+00 E= 1.714257D+00
MO Center= -1.9D-01, -4.2D-01, 3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 30.530654 2 C s 35 -7.364458 2 C s
56 -5.825252 2 C dyy 58 -5.319965 2 C dzz
10 -4.827362 1 C s 105 -4.840026 4 C s
134 -4.786805 5 C s 53 -4.639925 2 C dxx
109 3.147580 4 C s 14 3.113421 1 C s
Vector 151 Occ=0.000000D+00 E= 1.719465D+00
MO Center= -3.2D-01, -3.7D-01, 9.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.626522 4 C s 105 -7.613622 4 C s
14 -6.466848 1 C s 10 5.700872 1 C s
101 4.550315 4 C s 119 4.145125 4 C dxx
29 -3.608443 1 C dzz 6 -3.402498 1 C s
122 3.254548 4 C dyy 175 2.887516 8 H s
Vector 152 Occ=0.000000D+00 E= 1.719505D+00
MO Center= -2.9D-01, -9.8D-01, 1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.719356 5 C s 134 -7.704623 5 C s
14 -6.230102 1 C s 10 5.498938 1 C s
130 4.598098 5 C s 148 4.150197 5 C dxx
27 -3.383910 1 C dyy 6 -3.287567 1 C s
153 3.290433 5 C dzz 155 2.868007 6 H s
Vector 153 Occ=0.000000D+00 E= 1.816838D+00
MO Center= 4.7D-01, 1.0D+00, -8.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 17.279709 3 Cl s 39 -11.545922 2 C s
80 -8.339583 3 Cl s 93 -5.465503 3 Cl dyy
95 -5.389518 3 Cl dzz 90 -5.285609 3 Cl dxx
43 -4.130260 2 C s 14 3.507420 1 C s
109 3.502343 4 C s 138 3.511573 5 C s
Vector 154 Occ=0.000000D+00 E= 2.333486D+00
MO Center= 4.0D-01, 9.6D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.498861 1 C s 138 -2.845359 5 C s
74 1.906769 3 Cl px 71 -1.662850 3 Cl px
44 1.585719 2 C px 77 -1.141663 3 Cl px
75 -0.984580 3 Cl py 40 -0.914345 2 C px
72 0.858676 3 Cl py 45 -0.818558 2 C py
Vector 155 Occ=0.000000D+00 E= 2.333542D+00
MO Center= 4.9D-01, 9.9D-01, -7.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.662805 4 C s 138 -2.396628 5 C s
76 -1.721205 3 Cl pz 73 1.501028 3 Cl pz
46 -1.431859 2 C pz 14 -1.267689 1 C s
75 -1.089370 3 Cl py 79 1.030598 3 Cl pz
72 0.950008 3 Cl py 45 -0.905078 2 C py
Vector 156 Occ=0.000000D+00 E= 2.424903D+00
MO Center= 4.1D-01, 9.0D-01, -7.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.352955 1 C s 109 -3.366792 4 C s
10 3.324360 1 C s 138 -2.987659 5 C s
44 2.270096 2 C px 105 -1.759646 4 C s
134 -1.564238 5 C s 40 1.222806 2 C px
6 -1.113255 1 C s 11 1.115051 1 C px
Vector 157 Occ=0.000000D+00 E= 2.424938D+00
MO Center= 4.1D-01, 9.0D-01, -7.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -5.606382 5 C s 109 5.391904 4 C s
134 -2.935178 5 C s 105 2.821572 4 C s
46 -1.848322 2 C pz 45 -1.542075 2 C py
86 1.209623 3 Cl dxz 42 -0.995835 2 C pz
130 0.983171 5 C s 85 0.971700 3 Cl dxy
Vector 158 Occ=0.000000D+00 E= 2.518419D+00
MO Center= 4.3D-01, 9.3D-01, -7.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.765571 2 C s 80 -4.539424 3 Cl s
45 1.982182 2 C py 75 -1.680503 3 Cl py
41 -1.617986 2 C py 46 -1.613194 2 C pz
64 -1.556417 3 Cl s 39 1.495520 2 C s
76 1.370434 3 Cl pz 42 1.326893 2 C pz
Vector 159 Occ=0.000000D+00 E= 2.522306D+00
MO Center= 1.9D-01, 5.1D-01, -5.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.966272 2 C px 6 1.360722 1 C s
130 -1.366293 5 C s 41 -1.311373 2 C py
155 -1.161541 6 H s 235 1.163201 14 H s
86 1.120382 3 Cl dxz 44 1.054070 2 C px
92 -0.999379 3 Cl dxz 175 -0.946819 8 H s
Vector 160 Occ=0.000000D+00 E= 2.522329D+00
MO Center= 3.4D-01, 6.4D-01, -3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.872113 2 C pz 101 -1.574154 4 C s
185 1.218594 9 H s 195 1.219851 10 H s
40 1.146971 2 C px 85 -1.058710 3 Cl dxy
41 1.008303 2 C py 46 1.004416 2 C pz
124 -0.948451 4 C dzz 91 0.936634 3 Cl dxy
Vector 161 Occ=0.000000D+00 E= 2.677922D+00
MO Center= -2.5D-01, -5.6D-01, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.250795 14 H s 155 2.042027 6 H s
205 1.937623 11 H s 215 -1.891272 12 H s
105 1.803087 4 C s 46 1.477293 2 C pz
175 -1.418355 8 H s 109 -1.303269 4 C s
165 -1.229088 7 H s 12 -1.206775 1 C py
Vector 162 Occ=0.000000D+00 E= 2.677940D+00
MO Center= -1.6D-01, -3.2D-01, 5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -2.270639 10 H s 185 2.118434 9 H s
225 -1.827552 13 H s 175 -1.779599 8 H s
134 -1.700429 5 C s 165 1.527465 7 H s
44 -1.474854 2 C px 10 1.420950 1 C s
215 1.265310 12 H s 138 1.232992 5 C s
Vector 163 Occ=0.000000D+00 E= 2.739522D+00
MO Center= 1.5D-01, 3.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.809221 2 C s 64 -4.767317 3 Cl s
80 -3.063710 3 Cl s 43 2.953482 2 C s
41 1.929199 2 C py 42 -1.573402 2 C pz
94 1.495264 3 Cl dyz 57 -1.433746 2 C dyz
63 1.215495 3 Cl s 75 1.192975 3 Cl py
Vector 164 Occ=0.000000D+00 E= 2.795333D+00
MO Center= -2.3D-01, -5.0D-01, 4.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.951138 2 C s 64 -6.488126 3 Cl s
39 -3.880999 2 C s 14 -2.966593 1 C s
109 -2.968141 4 C s 138 -2.969976 5 C s
165 1.824034 7 H s 205 1.823000 11 H s
225 1.824307 13 H s 41 1.768046 2 C py
Vector 165 Occ=0.000000D+00 E= 2.870034D+00
MO Center= -1.5D-01, -4.4D-01, 6.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.861129 5 C s 14 -3.738195 1 C s
155 -2.129966 6 H s 235 2.035452 14 H s
185 -1.604962 9 H s 134 -1.356586 5 C s
215 1.294848 12 H s 109 -1.128036 4 C s
12 1.086785 1 C py 10 1.043255 1 C s
Vector 166 Occ=0.000000D+00 E= 2.870075D+00
MO Center= -1.2D-01, -1.6D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.968668 4 C s 14 -3.462304 1 C s
175 -2.099904 8 H s 195 1.975715 10 H s
215 -1.709661 12 H s 138 -1.505373 5 C s
185 1.424006 9 H s 105 -1.388218 4 C s
13 -1.079462 1 C pz 10 0.966130 1 C s
Vector 167 Occ=0.000000D+00 E= 2.905304D+00
MO Center= -2.2D-01, -4.6D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.091978 5 C s 14 -2.786061 1 C s
225 2.110554 13 H s 40 1.912433 2 C px
165 -1.901536 7 H s 134 -1.787135 5 C s
10 1.605568 1 C s 41 -1.441707 2 C py
12 -1.296666 1 C py 137 -1.224529 5 C pz
Vector 168 Occ=0.000000D+00 E= 2.905329D+00
MO Center= -9.9D-02, -2.4D-01, 4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.400235 4 C s 205 2.322266 11 H s
14 -1.978078 1 C s 105 -1.959627 4 C s
42 1.877981 2 C pz 107 1.501064 4 C py
138 -1.399194 5 C s 40 1.369406 2 C px
165 -1.350176 7 H s 207 -1.190886 11 H s
Vector 169 Occ=0.000000D+00 E= 2.908692D+00
MO Center= -2.2D-01, -4.8D-01, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.168766 6 H s 235 -2.172804 14 H s
175 -2.155051 8 H s 185 -2.161935 9 H s
215 2.162232 12 H s 195 2.150661 10 H s
135 2.074141 5 C px 106 -2.059464 4 C px
13 -1.950382 1 C pz 12 -1.613711 1 C py
Vector 170 Occ=0.000000D+00 E= 2.911456D+00
MO Center= -3.2D-01, -7.0D-01, 5.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.620028 2 C s 138 -4.023318 5 C s
14 -3.999095 1 C s 109 -3.998573 4 C s
225 -2.499690 13 H s 165 -2.485174 7 H s
205 -2.483550 11 H s 64 -2.182786 3 Cl s
134 1.692264 5 C s 10 1.680629 1 C s
Vector 171 Occ=0.000000D+00 E= 3.133728D+00
MO Center= -2.6D-01, -6.4D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.068406 1 C s 105 -3.755159 4 C s
14 -3.269339 1 C s 165 -3.257272 7 H s
109 2.421119 4 C s 205 2.412629 11 H s
40 2.009517 2 C px 215 1.927673 12 H s
185 1.871358 9 H s 106 1.474119 4 C px
Vector 172 Occ=0.000000D+00 E= 3.133750D+00
MO Center= -3.1D-01, -6.0D-01, 5.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.094519 5 C s 105 -3.684056 4 C s
138 -3.286298 5 C s 225 -3.272951 13 H s
109 2.377354 4 C s 205 2.368534 11 H s
175 1.934242 8 H s 195 1.882329 10 H s
42 1.527189 2 C pz 41 1.501368 2 C py
Vector 173 Occ=0.000000D+00 E= 3.186032D+00
MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.104006 2 C s 64 2.421749 3 Cl s
80 -1.953909 3 Cl s 155 1.648534 6 H s
175 1.654467 8 H s 185 1.646878 9 H s
195 1.654363 10 H s 215 1.646035 12 H s
235 1.647613 14 H s 10 -1.547902 1 C s
Vector 174 Occ=0.000000D+00 E= 3.194690D+00
MO Center= -4.7D-01, -3.9D-01, 5.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 1.313561 9 H s 215 1.182798 12 H s
40 1.167224 2 C px 155 -1.131870 6 H s
123 -1.075599 4 C dyz 10 1.024027 1 C s
14 -0.922460 1 C s 28 0.916923 1 C dyz
25 -0.906042 1 C dxy 165 0.906905 7 H s
Vector 175 Occ=0.000000D+00 E= 3.194709D+00
MO Center= -4.2D-02, -7.4D-01, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.332211 10 H s 175 1.262038 8 H s
134 1.075495 5 C s 235 -1.008226 14 H s
138 -0.961478 5 C s 225 0.952377 13 H s
41 0.900207 2 C py 42 0.863829 2 C pz
152 0.819622 5 C dyz 26 -0.737146 1 C dxz
Vector 176 Occ=0.000000D+00 E= 3.274137D+00
MO Center= -2.6D-01, -5.6D-01, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.043059 6 H s 175 -1.044228 8 H s
185 -1.043919 9 H s 195 1.045213 10 H s
215 1.044278 12 H s 235 -1.043681 14 H s
153 -0.814421 5 C dzz 119 -0.808925 4 C dxx
148 0.808313 5 C dxx 27 -0.768205 1 C dyy
Vector 177 Occ=0.000000D+00 E= 3.355363D+00
MO Center= -1.9D-01, -4.1D-01, 3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.817911 2 C s 14 -1.809553 1 C s
109 -1.808834 4 C s 138 -1.810102 5 C s
10 -1.698416 1 C s 105 -1.698813 4 C s
134 -1.699441 5 C s 64 1.613088 3 Cl s
35 1.384173 2 C s 155 1.154791 6 H s
Vector 178 Occ=0.000000D+00 E= 3.408115D+00
MO Center= -8.4D-01, -5.2D-01, 3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.315735 1 C s 134 -4.661647 5 C s
40 4.167800 2 C px 11 3.685715 1 C px
105 -3.651648 4 C s 6 -1.853983 1 C s
14 1.807234 1 C s 136 -1.753306 5 C py
27 -1.598216 1 C dyy 29 -1.539830 1 C dzz
Vector 179 Occ=0.000000D+00 E= 3.408141D+00
MO Center= 2.7D-01, -7.2D-01, 6.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.492456 4 C s 134 -6.911235 5 C s
42 -3.491187 2 C pz 108 -3.036980 4 C pz
41 -2.713995 2 C py 136 -2.616303 5 C py
101 -1.671287 4 C s 109 1.628359 4 C s
130 1.538731 5 C s 138 -1.499787 5 C s
Vector 180 Occ=0.000000D+00 E= 3.438111D+00
MO Center= -3.1D-01, -7.0D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.722769 12 H s 235 2.652614 14 H s
175 -2.355926 8 H s 130 -2.334431 5 C s
155 -2.241801 6 H s 225 2.248365 13 H s
6 1.996188 1 C s 165 -1.922730 7 H s
148 -1.712750 5 C dxx 27 1.545872 1 C dyy
Vector 181 Occ=0.000000D+00 E= 3.438160D+00
MO Center= -2.0D-01, -4.3D-01, 6.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.890235 9 H s 195 2.864771 10 H s
101 -2.495754 4 C s 205 2.407009 11 H s
155 -1.850543 6 H s 119 -1.770334 4 C dxx
175 -1.700868 8 H s 6 1.539226 1 C s
165 -1.485139 7 H s 29 1.462185 1 C dzz
Vector 182 Occ=0.000000D+00 E= 3.492975D+00
MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.776746 6 H s 175 -1.776922 8 H s
185 -1.775483 9 H s 195 1.775765 10 H s
215 1.776483 12 H s 235 -1.776216 14 H s
106 -1.455534 4 C px 135 1.457190 5 C px
13 -1.381951 1 C pz 102 -1.341140 4 C px
Vector 183 Occ=0.000000D+00 E= 3.515464D+00
MO Center= -4.5D-01, -4.4D-01, 6.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.802367 1 C s 109 -3.645338 4 C s
165 -2.379199 7 H s 205 2.282127 11 H s
40 -1.703750 2 C px 13 1.649550 1 C pz
44 1.588155 2 C px 9 1.321128 1 C pz
166 -1.288734 7 H s 106 1.244106 4 C px
Vector 184 Occ=0.000000D+00 E= 3.515510D+00
MO Center= -1.4D-01, -8.5D-01, 3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.303012 5 C s 225 -2.690352 13 H s
109 -2.279115 4 C s 14 -2.012517 1 C s
12 1.495465 1 C py 107 1.478671 4 C py
136 -1.477527 5 C py 226 -1.457736 13 H s
132 -1.447624 5 C py 205 1.430069 11 H s
Vector 185 Occ=0.000000D+00 E= 3.524292D+00
MO Center= -2.1D-01, -4.5D-01, 3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.061574 2 C s 43 4.396228 2 C s
10 -2.696262 1 C s 105 -2.700095 4 C s
134 -2.696604 5 C s 14 -2.675588 1 C s
109 -2.679856 4 C s 138 -2.667988 5 C s
41 2.071367 2 C py 42 -1.693986 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.553170D+00
MO Center= -2.7D-01, -5.9D-01, 4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.029050 4 C s 42 -1.639686 2 C pz
40 -1.578205 2 C px 10 -1.488909 1 C s
155 1.243142 6 H s 185 -1.132139 9 H s
205 -1.077493 11 H s 120 1.050814 4 C dxy
101 1.035344 4 C s 235 1.015996 14 H s
Vector 187 Occ=0.000000D+00 E= 3.553194D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.025460 5 C s 40 -1.563423 2 C px
10 -1.483716 1 C s 41 1.484836 2 C py
175 1.238814 8 H s 215 -1.129157 12 H s
225 -1.080430 13 H s 150 -1.052904 5 C dxz
130 1.040772 5 C s 195 1.021038 10 H s
Vector 188 Occ=0.000000D+00 E= 3.563050D+00
MO Center= -2.6D-01, -5.7D-01, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.585087 2 C s 39 8.028842 2 C s
80 -4.892965 3 Cl s 10 -3.533933 1 C s
105 -3.532255 4 C s 134 -3.541023 5 C s
14 -2.912423 1 C s 109 -2.910261 4 C s
138 -2.916082 5 C s 11 -2.292434 1 C px
Vector 189 Occ=0.000000D+00 E= 3.601549D+00
MO Center= -2.5D-01, -5.2D-01, 2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.150207 4 C s 14 -1.848212 1 C s
205 1.728926 11 H s 46 -1.546879 2 C pz
135 -1.553061 5 C px 101 -1.487234 4 C s
42 1.407343 2 C pz 12 -1.375883 1 C py
8 -1.346549 1 C py 235 1.350277 14 H s
Vector 190 Occ=0.000000D+00 E= 3.601568D+00
MO Center= -1.8D-01, -4.0D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.883053 5 C s 14 -2.571038 1 C s
225 1.582593 13 H s 44 -1.574343 2 C px
106 -1.520741 4 C px 40 1.431899 2 C px
165 -1.410438 7 H s 133 -1.375981 5 C pz
9 1.355198 1 C pz 130 -1.361539 5 C s
Vector 191 Occ=0.000000D+00 E= 3.671792D+00
MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.655799 2 C s 43 -3.088796 2 C s
35 -2.255849 2 C s 165 -1.852598 7 H s
205 -1.852886 11 H s 225 -1.852741 13 H s
53 -1.787253 2 C dxx 57 -1.634865 2 C dyz
58 -1.328731 2 C dzz 103 -1.250875 4 C py
Vector 192 Occ=0.000000D+00 E= 3.694353D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.405229 1 C dxz 25 1.142356 1 C dxy
102 -1.131513 4 C px 131 1.128524 5 C px
9 -1.075568 1 C pz 121 -1.005159 4 C dxz
123 0.973981 4 C dyz 149 -0.947794 5 C dxy
8 -0.870872 1 C py 175 -0.838221 8 H s
Vector 193 Occ=0.000000D+00 E= 3.696522D+00
MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.853460 2 C s 35 2.797431 2 C s
39 -2.397790 2 C s 53 2.180675 2 C dxx
165 -2.118105 7 H s 205 -2.117156 11 H s
225 -2.120186 13 H s 132 -1.953532 5 C py
57 1.901422 2 C dyz 104 1.832250 4 C pz
Vector 194 Occ=0.000000D+00 E= 3.721989D+00
MO Center= -1.7D-01, -4.0D-01, 4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.792492 9 H s 195 2.801142 10 H s
105 -2.364460 4 C s 123 -2.007750 4 C dyz
175 -1.611663 8 H s 155 -1.497887 6 H s
103 -1.382541 4 C py 119 -1.372439 4 C dxx
10 1.315059 1 C s 26 1.314137 1 C dxz
Vector 195 Occ=0.000000D+00 E= 3.722029D+00
MO Center= -2.3D-01, -4.7D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -2.538866 14 H s 215 -2.479032 12 H s
155 2.364913 6 H s 175 2.291926 8 H s
134 2.121226 5 C s 10 -1.968182 1 C s
25 1.618094 1 C dxy 28 -1.419001 1 C dyz
148 1.293077 5 C dxx 152 1.216893 5 C dyz
Vector 196 Occ=0.000000D+00 E= 3.737633D+00
MO Center= -2.1D-01, -4.8D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.432377 11 H s 54 2.227891 2 C dxy
165 -2.198849 7 H s 101 -1.943576 4 C s
175 -1.921901 8 H s 195 1.872933 10 H s
6 1.758915 1 C s 57 1.585467 2 C dyz
105 -1.418634 4 C s 215 -1.310756 12 H s
Vector 197 Occ=0.000000D+00 E= 3.737667D+00
MO Center= -2.2D-01, -4.7D-01, 3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.672864 13 H s 55 2.646301 2 C dxz
130 2.141050 5 C s 155 1.844574 6 H s
185 1.713768 9 H s 235 -1.617678 14 H s
134 1.563073 5 C s 151 1.542438 5 C dyy
165 1.538059 7 H s 26 1.435995 1 C dxz
Vector 198 Occ=0.000000D+00 E= 3.789986D+00
MO Center= -5.2D-01, -6.3D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.687279 2 C dxz 101 -1.633258 4 C s
155 -1.573841 6 H s 58 1.535281 2 C dzz
235 -1.470113 14 H s 27 1.350037 1 C dyy
175 1.267098 8 H s 54 1.210662 2 C dxy
148 1.115390 5 C dxx 13 1.024666 1 C pz
Vector 199 Occ=0.000000D+00 E= 3.790012D+00
MO Center= 5.7D-02, -3.8D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.676938 2 C dxx 185 -1.581236 9 H s
6 -1.510530 1 C s 195 1.487404 10 H s
130 1.313451 5 C s 153 1.244662 5 C dzz
215 -1.237415 12 H s 56 -1.217028 2 C dyy
57 -1.222333 2 C dyz 106 -1.198300 4 C px
Vector 200 Occ=0.000000D+00 E= 3.849883D+00
MO Center= -6.8D-01, -5.8D-01, 6.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 1.741482 9 H s 155 1.704463 6 H s
134 1.453294 5 C s 215 -1.382983 12 H s
175 -1.300814 8 H s 105 -1.132206 4 C s
9 -1.071658 1 C pz 225 -1.061337 13 H s
8 -1.008991 1 C py 25 0.930274 1 C dxy
Vector 201 Occ=0.000000D+00 E= 3.849901D+00
MO Center= -2.6D-02, -9.6D-01, 5.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.781853 10 H s 235 1.756673 14 H s
10 1.492113 1 C s 131 -1.317513 5 C px
175 -1.258973 8 H s 102 -1.237475 4 C px
40 -1.204738 2 C px 215 -1.169059 12 H s
165 -1.089524 7 H s 105 -1.024410 4 C s
Vector 202 Occ=0.000000D+00 E= 3.909007D+00
MO Center= -2.8D-01, -6.2D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.572932 1 C dxz 149 -0.536143 5 C dxy
121 -0.532875 4 C dxz 25 0.467382 1 C dxy
110 -0.447807 4 C px 139 0.447868 5 C px
17 -0.424959 1 C pz 152 -0.406297 5 C dyz
157 0.401377 6 H s 177 -0.401437 8 H s
Vector 203 Occ=0.000000D+00 E= 3.986646D+00
MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.858057 2 C s 80 3.710478 3 Cl s
45 -2.156595 2 C py 41 -1.924707 2 C py
57 1.801815 2 C dyz 46 1.759174 2 C pz
42 1.569070 2 C pz 35 -1.392486 2 C s
10 -1.355576 1 C s 105 -1.356327 4 C s
Vector 204 Occ=0.000000D+00 E= 4.013795D+00
MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.805525 4 C px 135 -0.805853 5 C px
26 0.780330 1 C dxz 13 0.763945 1 C pz
25 0.636946 1 C dxy 12 0.624254 1 C py
121 -0.615273 4 C dxz 149 -0.594697 5 C dxy
137 -0.561748 5 C pz 123 0.538381 4 C dyz
Vector 205 Occ=0.000000D+00 E= 4.030230D+00
MO Center= -3.6D-01, -3.8D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.898796 5 C s 109 -5.286000 4 C s
46 2.063215 2 C pz 45 1.962667 2 C py
134 1.855138 5 C s 14 -1.610401 1 C s
105 -1.422020 4 C s 140 1.129564 5 C py
235 -1.006857 14 H s 112 0.988887 4 C pz
Vector 206 Occ=0.000000D+00 E= 4.030255D+00
MO Center= -7.1D-02, -5.6D-01, 3.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.038010 1 C s 109 -4.916615 4 C s
44 2.677810 2 C px 138 -2.121075 5 C s
10 1.892473 1 C s 15 1.439403 1 C px
105 -1.321422 4 C s 46 1.102976 2 C pz
7 -1.044766 1 C px 40 1.023712 2 C px
Vector 207 Occ=0.000000D+00 E= 4.043402D+00
MO Center= -9.9D-01, -8.5D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.330716 1 C s 134 -0.891107 5 C s
44 0.839242 2 C px 12 -0.762309 1 C py
165 -0.728795 7 H s 171 -0.726119 7 H px
195 0.701531 10 H s 137 -0.693806 5 C pz
235 0.674068 14 H s 13 0.664054 1 C pz
Vector 208 Occ=0.000000D+00 E= 4.043424D+00
MO Center= 2.1D-01, -8.5D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.279884 4 C s 134 -1.023411 5 C s
107 -0.850596 4 C py 46 -0.724914 2 C pz
205 -0.702257 11 H s 175 0.687819 8 H s
106 -0.666969 4 C px 137 -0.652114 5 C pz
213 0.652555 11 H pz 215 0.637304 12 H s
Vector 209 Occ=0.000000D+00 E= 4.109220D+00
MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.775247 2 C s 80 -3.179079 3 Cl s
57 -1.338812 2 C dyz 137 -1.017430 5 C pz
107 0.980046 4 C py 64 0.902348 3 Cl s
12 0.824061 1 C py 51 0.815523 2 C dyz
35 0.801205 2 C s 56 0.789656 2 C dyy
Vector 210 Occ=0.000000D+00 E= 4.118004D+00
MO Center= -1.9D-01, -4.9D-01, 5.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.937287 5 C s 14 1.871076 1 C s
136 1.446026 5 C py 11 -1.428014 1 C px
134 1.402658 5 C s 10 -1.354882 1 C s
40 -1.024135 2 C px 226 0.839451 13 H s
166 -0.811256 7 H s 44 -0.787278 2 C px
Vector 211 Occ=0.000000D+00 E= 4.118016D+00
MO Center= -3.1D-01, -6.2D-01, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.199865 4 C s 108 1.647657 4 C pz
105 -1.592320 4 C s 14 -1.156741 1 C s
138 -1.042081 5 C s 42 0.983401 2 C pz
206 -0.953397 11 H s 11 0.884937 1 C px
101 0.879890 4 C s 10 0.839194 1 C s
Vector 212 Occ=0.000000D+00 E= 4.171412D+00
MO Center= -4.9D-01, -1.0D+00, 8.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.097255 4 C px 135 -1.080346 5 C px
13 1.042912 1 C pz 12 0.843081 1 C py
137 -0.748105 5 C pz 107 -0.709987 4 C py
211 -0.582735 11 H px 231 0.574067 13 H px
173 -0.556456 7 H pz 208 0.503983 11 H px
Vector 213 Occ=0.000000D+00 E= 4.173754D+00
MO Center= -2.3D-01, -7.6D-01, 4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.818926 4 C s 14 1.780597 1 C s
44 1.727145 2 C px 105 -1.587580 4 C s
10 1.553362 1 C s 46 1.242458 2 C pz
106 0.979883 4 C px 13 0.865694 1 C pz
135 0.823669 5 C px 54 -0.744461 2 C dxy
Vector 214 Occ=0.000000D+00 E= 4.173758D+00
MO Center= -3.6D-01, -5.6D-01, 6.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.072815 5 C s 134 1.813414 5 C s
45 1.441096 2 C py 46 1.188011 2 C pz
14 -1.069268 1 C s 44 -1.038601 2 C px
109 -1.004005 4 C s 55 -0.966444 2 C dxz
10 -0.934863 1 C s 137 0.915478 5 C pz
Vector 215 Occ=0.000000D+00 E= 4.189089D+00
MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.220672 3 Cl s 45 -1.681030 2 C py
80 1.650044 3 Cl s 46 1.368962 2 C pz
28 0.964768 1 C dyz 57 -0.963708 2 C dyz
90 -0.957295 3 Cl dxx 150 0.921413 5 C dxz
95 -0.908129 3 Cl dzz 120 -0.898605 4 C dxy
Vector 216 Occ=0.000000D+00 E= 4.202747D+00
MO Center= -5.2D-01, -7.2D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.075175 1 C s 138 -0.988963 5 C s
137 -0.836437 5 C pz 13 0.776230 1 C pz
12 -0.731602 1 C py 55 -0.648663 2 C dxz
26 -0.643258 1 C dxz 165 -0.621344 7 H s
163 -0.577093 6 H pz 225 0.570117 13 H s
Vector 217 Occ=0.000000D+00 E= 4.202793D+00
MO Center= 1.5D-03, -4.2D-01, 7.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.188323 4 C s 107 -0.958689 4 C py
54 -0.724719 2 C dxy 205 -0.688475 11 H s
138 -0.672374 5 C s 202 0.626619 10 H py
199 -0.584730 10 H py 12 0.577362 1 C py
25 -0.578500 1 C dxy 106 -0.574426 4 C px
Vector 218 Occ=0.000000D+00 E= 4.319916D+00
MO Center= -9.5D-01, -2.9D-01, 5.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.117331 1 C s 10 3.771124 1 C s
109 -2.733302 4 C s 105 -2.502024 4 C s
40 -1.465600 2 C px 138 -1.387122 5 C s
134 -1.269868 5 C s 7 -1.239629 1 C px
195 1.234428 10 H s 175 -1.186160 8 H s
Vector 219 Occ=0.000000D+00 E= 4.319940D+00
MO Center= 3.6D-01, -9.9D-01, 4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.953229 5 C s 134 3.621417 5 C s
109 -3.176824 4 C s 105 -2.910186 4 C s
185 1.273840 9 H s 215 -1.246663 12 H s
42 -1.142416 2 C pz 226 -1.099534 13 H s
41 -1.058146 2 C py 132 -0.910136 5 C py
Vector 220 Occ=0.000000D+00 E= 4.398875D+00
MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.119817 2 C s 39 6.046050 2 C s
64 -3.778518 3 Cl s 80 -3.151440 3 Cl s
14 -2.658340 1 C s 109 -2.657374 4 C s
138 -2.656690 5 C s 35 -2.048391 2 C s
41 -1.441902 2 C py 42 1.175802 2 C pz
Vector 221 Occ=0.000000D+00 E= 4.511728D+00
MO Center= -3.0D-01, -6.5D-01, 5.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.007317 3 Cl s 43 -3.615588 2 C s
39 -2.842892 2 C s 14 -2.008522 1 C s
109 -2.009396 4 C s 138 -2.009761 5 C s
156 1.111357 6 H s 176 1.111435 8 H s
186 1.111514 9 H s 196 1.111371 10 H s
Vector 222 Occ=0.000000D+00 E= 4.603467D+00
MO Center= 4.4D-01, 9.8D-01, -8.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.071264 3 Cl s 63 6.835672 3 Cl s
43 -4.301865 2 C s 90 -4.295438 3 Cl dxx
93 -4.282759 3 Cl dyy 95 -4.288149 3 Cl dzz
62 -3.734066 3 Cl s 80 -3.696628 3 Cl s
84 -3.187501 3 Cl dxx 87 -3.167146 3 Cl dyy
Vector 223 Occ=0.000000D+00 E= 4.761438D+00
MO Center= -4.9D-01, -8.9D-01, -1.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.846772 5 C s 14 2.647157 1 C s
130 -1.304729 5 C s 6 1.213193 1 C s
36 1.215464 2 C px 40 1.172302 2 C px
7 1.161834 1 C px 132 -1.064102 5 C py
151 -1.048605 5 C dyy 153 -0.995748 5 C dzz
Vector 224 Occ=0.000000D+00 E= 4.761466D+00
MO Center= -4.3D-02, -2.9D-01, 9.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.171655 4 C s 14 -1.759879 1 C s
101 1.453861 4 C s 138 -1.412727 5 C s
104 -1.269411 4 C pz 38 -1.179585 2 C pz
124 1.160407 4 C dzz 42 -1.137773 2 C pz
122 1.010543 4 C dyy 119 0.913828 4 C dxx
Vector 225 Occ=0.000000D+00 E= 5.047952D+00
MO Center= -7.9D-01, -2.9D-01, 1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.861587 1 C dyz 103 -0.841932 4 C py
8 0.812296 1 C py 117 -0.812023 4 C dyz
165 0.687069 7 H s 205 -0.666520 11 H s
19 -0.581621 1 C dxy 166 -0.557249 7 H s
206 0.540739 11 H s 169 0.512738 7 H py
Vector 226 Occ=0.000000D+00 E= 5.048023D+00
MO Center= 3.5D-02, -1.4D+00, 2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.819686 5 C pz 225 -0.781652 13 H s
146 -0.751776 5 C dyz 226 0.633770 13 H s
229 -0.636718 13 H py 138 -0.545698 5 C s
131 -0.531092 5 C px 9 -0.510487 1 C pz
144 -0.494707 5 C dxz 145 0.473322 5 C dyy
Vector 227 Occ=0.000000D+00 E= 5.056413D+00
MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.528563 4 C px 131 -0.528024 5 C px
198 0.517959 10 H px 238 -0.517437 14 H px
9 0.502094 1 C pz 180 0.484053 8 H pz
220 -0.481749 12 H pz 20 -0.460474 1 C dxz
113 0.459936 4 C dxx 142 -0.459494 5 C dxx
Vector 228 Occ=0.000000D+00 E= 5.155746D+00
MO Center= -9.6D-01, 2.3D-02, 4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.381588 5 C s 109 -1.859495 4 C s
55 -1.200625 2 C dxz 9 -1.058774 1 C pz
46 1.024752 2 C pz 175 -1.022154 8 H s
45 0.964777 2 C py 195 -0.947998 10 H s
54 -0.909937 2 C dxy 130 -0.913112 5 C s
Vector 229 Occ=0.000000D+00 E= 5.155786D+00
MO Center= 5.8D-01, -8.6D-01, 2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.448885 1 C s 109 -1.676602 4 C s
44 1.323617 2 C px 131 -1.143146 5 C px
215 -1.038509 12 H s 185 -0.988053 9 H s
102 -0.948388 4 C px 6 -0.938609 1 C s
53 0.883340 2 C dxx 15 0.845750 1 C px
Vector 230 Occ=0.000000D+00 E= 5.200186D+00
MO Center= -4.0D-01, -8.8D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.802120 3 Cl s 57 -1.561548 2 C dyz
64 -1.130514 3 Cl s 39 -0.992851 2 C s
165 0.959504 7 H s 205 0.959180 11 H s
225 0.960261 13 H s 28 0.949973 1 C dyz
103 0.931464 4 C py 8 0.894537 1 C py
Vector 231 Occ=0.000000D+00 E= 8.821075D+00
MO Center= -9.7D-01, -3.7D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.458916 1 C s 6 5.119313 1 C s
105 -3.472449 4 C s 134 -2.983250 5 C s
101 -2.750603 4 C s 21 -2.628116 1 C dyy
23 -2.625896 1 C dzz 18 -2.593288 1 C dxx
130 -2.363036 5 C s 29 -2.288273 1 C dzz
Vector 232 Occ=0.000000D+00 E= 8.821107D+00
MO Center= 4.2D-01, -8.3D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -5.734424 5 C s 105 5.450839 4 C s
130 -4.543250 5 C s 101 4.320389 4 C s
142 2.330559 5 C dxx 145 2.312543 5 C dyy
147 2.321915 5 C dzz 113 -2.217033 4 C dxx
116 -2.211161 4 C dyy 118 -2.194445 4 C dzz
Vector 233 Occ=0.000000D+00 E= 8.836341D+00
MO Center= -1.4D-01, -3.0D-01, 2.5D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.765182 2 C s 43 -8.739985 2 C s
35 5.025050 2 C s 56 -3.150467 2 C dyy
58 -3.124990 2 C dzz 53 -3.090290 2 C dxx
47 -3.029609 2 C dxx 50 -3.032124 2 C dyy
52 -3.031043 2 C dzz 10 -2.771208 1 C s
Vector 234 Occ=0.000000D+00 E= 8.873178D+00
MO Center= -2.6D-01, -5.7D-01, 4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.988879 2 C s 39 -5.164704 2 C s
6 -3.859670 1 C s 101 -3.862939 4 C s
130 -3.864444 5 C s 10 -3.107404 1 C s
105 -3.111390 4 C s 134 -3.113390 5 C s
14 -2.491593 1 C s 109 -2.491690 4 C s
Vector 235 Occ=0.000000D+00 E= 1.435989D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.357993 3 Cl s 63 4.873290 3 Cl s
61 -3.142875 3 Cl s 43 -2.836178 2 C s
84 -2.641927 3 Cl dxx 87 -2.643934 3 Cl dyy
89 -2.643084 3 Cl dzz 90 -2.115917 3 Cl dxx
93 -2.104068 3 Cl dyy 95 -2.109083 3 Cl dzz
Vector 236 Occ=0.000000D+00 E= 2.613014D+01
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.853284 3 Cl px 65 2.833358 3 Cl px
71 -2.052554 3 Cl px 69 -1.852610 3 Cl py
66 -1.839671 3 Cl py 72 1.332703 3 Cl py
74 1.149664 3 Cl px 14 1.001618 1 C s
138 -0.986568 5 C s 75 -0.746470 3 Cl py
Vector 237 Occ=0.000000D+00 E= 2.613019D+01
MO Center= 4.9D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.702125 3 Cl pz 67 2.683255 3 Cl pz
73 -1.943821 3 Cl pz 68 1.597332 3 Cl px
65 1.586177 3 Cl px 69 1.475263 3 Cl py
66 1.464961 3 Cl py 71 -1.149069 3 Cl px
109 -1.147653 4 C s 76 1.088770 3 Cl pz
Vector 238 Occ=0.000000D+00 E= 2.741079D+01
MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.632266 3 Cl py 69 2.620078 3 Cl py
67 -2.147078 3 Cl pz 70 -2.137137 3 Cl pz
72 -2.085170 3 Cl py 39 2.023610 2 C s
43 -1.724267 2 C s 73 1.700823 3 Cl pz
75 1.613521 3 Cl py 80 1.552252 3 Cl s
Vector 239 Occ=0.000000D+00 E= 3.530335D+01
MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.017929 2 C s 43 -8.900319 2 C s
6 3.386103 1 C s 101 3.385532 4 C s
130 3.383663 5 C s 14 3.103364 1 C s
109 3.102958 4 C s 138 3.103072 5 C s
53 -2.857353 2 C dxx 56 -2.842384 2 C dyy
Vector 240 Occ=0.000000D+00 E= 3.538514D+01
MO Center= -4.8D-01, -9.9D-01, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.937298 5 C s 10 -6.084513 1 C s
130 4.165000 5 C s 6 -3.651675 1 C s
126 -3.402149 5 C s 2 2.983221 1 C s
148 -2.353559 5 C dxx 151 -2.204313 5 C dyy
153 -2.149275 5 C dzz 147 -2.087032 5 C dzz
Vector 241 Occ=0.000000D+00 E= 3.538524D+01
MO Center= -7.0D-02, -2.1D-01, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.518628 4 C s 10 -4.496689 1 C s
101 4.512903 4 C s 97 -3.686591 4 C s
134 -3.021477 5 C s 6 -2.699282 1 C s
119 -2.484886 4 C dxx 124 -2.406197 4 C dzz
122 -2.377255 4 C dyy 116 -2.260546 4 C dyy
Vector 242 Occ=0.000000D+00 E= 3.578723D+01
MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.887568 2 C s 43 -8.738528 2 C s
10 -4.612503 1 C s 105 -4.611892 4 C s
134 -4.612590 5 C s 31 -3.763327 2 C s
35 3.638919 2 C s 56 -3.082450 2 C dyy
58 -3.021063 2 C dzz 53 -2.937179 2 C dxx
Vector 243 Occ=0.000000D+00 E= 2.211357D+02
MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.979146 3 Cl s 61 -1.766758 3 Cl s
59 -1.555304 3 Cl s 64 1.209644 3 Cl s
63 1.087300 3 Cl s 62 0.775312 3 Cl s
43 -0.665165 2 C s 84 -0.624937 3 Cl dxx
87 -0.625355 3 Cl dyy 89 -0.625178 3 Cl dzz
center of mass
--------------
x = 0.06716843 y = 0.14729460 z = -0.12013703
moments of inertia (a.u.)
------------------
586.509297938596 -51.385434216731 41.900349257360
-51.385434216731 497.316548758809 91.855661044072
41.900349257360 91.855661044072 535.029069163108
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000
1 1 0 0 -0.458846 -0.228019 -0.228019 -0.002808
1 0 1 0 -1.008448 -0.502882 -0.502882 -0.002684
1 0 0 1 0.822319 0.410111 0.410111 0.002098
2 2 0 0 -29.496489 -85.324678 -85.324678 141.152868
2 1 1 0 -0.455293 -11.684387 -11.684387 22.913482
2 1 0 1 0.376152 9.529029 9.529029 -18.681905
2 0 2 0 -30.280246 -105.603105 -105.603105 180.925964
2 0 1 1 0.816748 20.887163 20.887163 -40.957578
2 0 0 2 -29.955896 -97.031973 -97.031973 164.108050
Task times cpu: 4.9s wall: 4.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-189260.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 25 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.26350200149583980
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-b3lyp-189260.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 26 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.20578083517482959
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 98480 37481800
maximum total K-bytes 99 37482
maximum total M-bytes 1 38
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 228.5s wall: 228.5s
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
SLURM_JOB_ID: 251769
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
251769 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.