Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=43306
bylaska@archive.emsl.pnl.gov:chemdb2/6/69/nwchemarrows.out-776878-2017-7-7-11:37:1
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 74825 ########################
#
# NWChemJobId: 595fa31d49db984c1e071167
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Jul 7 08:04:37 2017
# - adding tag osmiles:C2=CC1=CC=C12:osmiles to input deck.
#
# - pubchem_synonyms = ['bicyclo[2.2.0]hexa-1(4),2,5-triene', 'Butalene', 'AC1MHQKF']
#
# - queue_number = 74825
# - mformula = C6H4
# - name = C2=CC1=CC=C12
# - smiles = C=2C1=CC=C1C=2
# - csmiles = c1cc2c1cc2
# - InChI = InChI=1S/C6H4/c1-2-6-4-3-5(1)6/h1-4H
# - InChIKey = YHCJOCYHUDCVQI-UHFFFAOYSA-N
# - pubchem_cid = 3030745
# - pubchem_smiles = C1=CC2=C1C=C2
# - pubchem_iupac = bicyclo[2.2.0]hexa-1(4),2,5-triene
# - pubchem_synonym0 = bicyclo[2.2.0]hexa-1(4),2,5-triene
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# H H
#
#
# \ /
# \_ _/
# \ /
# \_ _/
# \ /
# \ /
# \_ _/
# ____________________________________________
# | | |
# | | |
# | ________________ | | |
# | | | |
# | | | |
# | | | |
# | | | |
# | | | |
# | | | |
# | | | |
# | | | |
# | ________________ | | |
# | | |
# |___________________________________________
# _/ \_
# / \
# / \
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# / \
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# / \
# / \
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# H H
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#
title "swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:C2=CC1=CC=C12:osmiles
echo
start dft-b3lyp-C6H4-74825
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.92310 1.21087 0.04648
C 0.36603 0.66651 0.02462
C 1.52641 0.02500 0.00485
C 0.90193 -1.22794 0.05897
C -0.31307 -0.69363 0.03793
C -1.52104 0.01674 0.01362
H -1.29543 2.23114 0.06180
H 2.56131 0.35271 -0.01657
H 1.26563 -2.25093 0.08335
H -2.56138 -0.29567 -0.00092
end
basis "ao basis" cartesian print
C 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; 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 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 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-C6H4-74825.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
20
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C6H4-74825.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
21
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 74825 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = we16124
program = /home/bylaska/bin/nwchem
date = Fri Jul 7 08:13:03 2017
compiled = Thu_Jan_12_13:37:46_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 28995
ga revision = 10747
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-C6H4-74825.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C6H4-74825.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
-----------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.92792725 1.21030625 0.01531800
2 C 6.0000 0.36120275 0.66594625 -0.00654200
3 C 6.0000 1.52158275 0.02443625 -0.02631200
4 C 6.0000 0.89710275 -1.22850375 0.02780800
5 C 6.0000 -0.31789725 -0.69419375 0.00676800
6 C 6.0000 -1.52586725 0.01617625 -0.01754200
7 H 1.0000 -1.30025725 2.23057625 0.03063800
8 H 1.0000 2.55648275 0.35214625 -0.04773200
9 H 1.0000 1.26080275 -2.25149375 0.05218800
10 H 1.0000 -2.56620725 -0.29623375 -0.03208200
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 195.7554251400
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 1.39952
2 Stretch 1 6 1.33587
3 Stretch 1 7 1.08619
4 Stretch 2 3 1.32605
5 Stretch 2 5 1.52031
6 Stretch 3 4 1.40099
7 Stretch 3 8 1.08576
8 Stretch 4 5 1.32746
9 Stretch 4 9 1.08599
10 Stretch 5 6 1.40157
11 Stretch 6 10 1.08633
12 Bend 1 2 3 173.95763
13 Bend 1 2 5 86.35322
14 Bend 1 6 5 93.83360
15 Bend 1 6 10 133.31818
16 Bend 2 1 6 93.68215
17 Bend 2 1 7 132.94696
18 Bend 2 3 4 92.40845
19 Bend 2 3 8 133.49999
20 Bend 2 5 4 87.21410
21 Bend 2 5 6 86.06590
22 Bend 3 2 5 87.60442
23 Bend 3 4 5 92.71664
24 Bend 3 4 9 133.95004
25 Bend 4 3 8 134.07164
26 Bend 4 5 6 173.27994
27 Bend 5 4 9 133.31730
28 Bend 5 6 10 132.83211
29 Bend 6 1 7 133.35828
30 Torsion 1 2 3 4 -1.82009
31 Torsion 1 2 3 8 179.68420
32 Torsion 1 2 5 4 -178.20146
33 Torsion 1 2 5 6 1.82657
34 Torsion 1 6 5 2 -1.91403
35 Torsion 1 6 5 4 -2.15328
36 Torsion 2 1 6 5 2.07868
37 Torsion 2 1 6 10 -179.28717
38 Torsion 2 3 4 5 1.96380
39 Torsion 2 3 4 9 -179.39849
40 Torsion 2 5 4 3 -1.71331
41 Torsion 2 5 4 9 179.63472
42 Torsion 2 5 6 10 179.44103
43 Torsion 3 2 1 6 -1.80985
44 Torsion 3 2 1 7 179.38932
45 Torsion 3 2 5 4 1.80971
46 Torsion 3 2 5 6 -178.16226
47 Torsion 3 4 5 6 -1.47435
48 Torsion 4 3 2 5 -1.71419
49 Torsion 4 5 6 10 179.20179
50 Torsion 5 2 1 6 -1.91587
51 Torsion 5 2 1 7 179.28330
52 Torsion 5 2 3 8 179.79009
53 Torsion 5 4 3 8 -179.55494
54 Torsion 5 6 1 7 -179.12859
55 Torsion 6 5 4 9 179.87368
56 Torsion 7 1 6 10 -0.49444
57 Torsion 8 3 4 9 -0.91723
XYZ format geometry
-------------------
10
geometry
C -0.92792725 1.21030625 0.01531800
C 0.36120275 0.66594625 -0.00654200
C 1.52158275 0.02443625 -0.02631200
C 0.89710275 -1.22850375 0.02780800
C -0.31789725 -0.69419375 0.00676800
C -1.52586725 0.01617625 -0.01754200
H -1.30025725 2.23057625 0.03063800
H 2.55648275 0.35214625 -0.04773200
H 1.26080275 -2.25149375 0.05218800
H -2.56620725 -0.29623375 -0.03208200
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.64471 | 1.39952
3 C | 2 C | 2.50587 | 1.32605
4 C | 3 C | 2.64748 | 1.40099
5 C | 2 C | 2.87296 | 1.52031
5 C | 4 C | 2.50854 | 1.32746
6 C | 1 C | 2.52444 | 1.33587
6 C | 5 C | 2.64859 | 1.40157
7 H | 1 C | 2.05261 | 1.08619
8 H | 3 C | 2.05179 | 1.08576
9 H | 4 C | 2.05223 | 1.08599
10 H | 6 C | 2.05287 | 1.08633
------------------------------------------------------------------------------
number of included internuclear distances: 11
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 93.68
2 C | 1 C | 7 H | 132.95
6 C | 1 C | 7 H | 133.36
1 C | 2 C | 3 C | 173.96
1 C | 2 C | 5 C | 86.35
3 C | 2 C | 5 C | 87.60
2 C | 3 C | 4 C | 92.41
2 C | 3 C | 8 H | 133.50
4 C | 3 C | 8 H | 134.07
3 C | 4 C | 5 C | 92.72
3 C | 4 C | 9 H | 133.95
5 C | 4 C | 9 H | 133.32
2 C | 5 C | 4 C | 87.21
2 C | 5 C | 6 C | 86.07
4 C | 5 C | 6 C | 173.28
1 C | 6 C | 5 C | 93.83
1 C | 6 C | 10 H | 133.32
5 C | 6 C | 10 H | 132.83
------------------------------------------------------------------------------
number of included internuclear angles: 18
==============================================================================
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
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
H 6-311++G(2d,2p) 6 10 4s2p
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
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
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.92792725 1.21030625 0.01531800
2 C 6.0000 0.36120275 0.66594625 -0.00654200
3 C 6.0000 1.52158275 0.02443625 -0.02631200
4 C 6.0000 0.89710275 -1.22850375 0.02780800
5 C 6.0000 -0.31789725 -0.69419375 0.00676800
6 C 6.0000 -1.52586725 0.01617625 -0.01754200
7 H 1.0000 -1.30025725 2.23057625 0.03063800
8 H 1.0000 2.55648275 0.35214625 -0.04773200
9 H 1.0000 1.26080275 -2.25149375 0.05218800
10 H 1.0000 -2.56620725 -0.29623375 -0.03208200
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 195.7554251400
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.05323E-07
Largest S eigenvalue : 7.27603E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
8.05D-07 1.56D-06 7.28D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -228.01397990
Non-variational initial energy
------------------------------
Total energy = -232.953977
1-e energy = -691.837501
2-e energy = 263.128099
HOMO = -0.225136
LUMO = -0.040063
Time after variat. SCF: 14.9
Time prior to 1st pass: 14.9
Grid integrated density: 39.996968308813
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230658
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.6709331325 -4.26D+02 1.51D+02 1.16D+00 35.4
d= 0,ls=0.0,diis 2 -226.4719031765 4.20D+00 1.66D+00 1.63D+01 57.3
d= 0,ls=0.0,diis 3 -226.5898524192 -1.18D-01 1.38D-01 1.53D+01 79.2
d= 0,ls=0.0,diis 4 -226.5865691571 3.28D-03 3.34D-01 1.53D+01 101.0
d= 0,ls=0.0,diis 5 -226.6277966032 -4.12D-02 5.91D-02 1.50D+01 123.3
d= 0,ls=0.0,diis 6 -226.6367604397 -8.96D-03 2.76D-03 1.50D+01 145.5
Resetting Diis
d= 0,ls=0.0,diis 7 -226.6370236290 -2.63D-04 9.04D-02 1.50D+01 167.7
d= 0,ls=0.0,diis 8 -226.6341631296 2.86D-03 1.51D+02 1.50D+01 189.9
d= 0,ls=0.0,diis 9 -230.1301710887 -3.50D+00 2.67D-02 5.02D+00 210.6
d= 0,ls=0.0,diis 10 -229.3982258921 7.32D-01 2.39D-02 1.02D+01 231.4
d= 0,ls=0.0,diis 11 -230.7970489008 -1.40D+00 3.29D-03 5.01D-01 252.1
d= 0,ls=0.0,diis 12 -230.8285312897 -3.15D-02 1.35D-03 2.95D-01 272.9
d= 0,ls=0.0,diis 13 -230.8671173388 -3.86D-02 2.86D-04 1.01D-02 293.7
d= 0,ls=0.0,diis 14 -230.8683102133 -1.19D-03 5.52D-05 1.78D-04 314.4
d= 0,ls=0.0,diis 15 -230.8683303606 -2.01D-05 2.02D-05 2.25D-05 335.2
d= 0,ls=0.0,diis 16 -230.8683323781 -2.02D-06 8.08D-06 6.53D-06 355.9
d= 0,ls=0.0,diis 17 -230.8683331595 -7.81D-07 1.70D-06 2.17D-07 376.7
Total DFT energy = -230.868333159465
One electron energy = -696.786620453794
Coulomb energy = 304.294186139510
Exchange-Corr. energy = -34.131323985167
Nuclear repulsion energy = 195.755425139986
Numeric. integr. density = 40.000010942436
Total iterative time = 361.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.020522D+01
MO Center= -1.4D+00, 3.1D-01, -9.5D-03, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.490767 6 C s 147 0.393173 6 C s
1 0.280030 1 C s 2 0.224570 1 C s
151 0.041436 6 C s 155 0.038668 6 C s
Vector 2 Occ=2.000000D+00 E=-1.020425D+01
MO Center= -1.1D+00, 9.2D-01, 7.2D-03, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.490889 1 C s 2 0.392874 1 C s
146 -0.280253 6 C s 147 -0.224069 6 C s
6 0.050070 1 C s 10 0.045501 1 C s
151 -0.033383 6 C s 155 -0.030058 6 C s
Vector 3 Occ=2.000000D+00 E=-1.019654D+01
MO Center= 9.8D-01, -1.1D+00, 2.0D-02, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.524776 4 C s 89 0.420270 4 C s
59 0.209161 3 C s 60 0.167788 3 C s
93 0.047549 4 C s 97 0.042701 4 C s
Vector 4 Occ=2.000000D+00 E=-1.019582D+01
MO Center= 1.4D+00, -1.5D-01, -1.9D-02, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.524820 3 C s 60 0.420030 3 C s
88 -0.209352 4 C s 89 -0.167272 4 C s
64 0.053234 3 C s 68 0.046724 3 C s
93 -0.026778 4 C s
Vector 5 Occ=2.000000D+00 E=-1.017921D+01
MO Center= 3.4D-01, 6.1D-01, -6.1D-03, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.554086 2 C s 31 0.443820 2 C s
117 0.109517 5 C s 118 0.088176 5 C s
39 0.060762 2 C s 43 -0.051794 2 C s
35 0.039375 2 C s 130 -0.033531 5 C s
159 0.026842 6 C s
Vector 6 Occ=2.000000D+00 E=-1.017870D+01
MO Center= -2.9D-01, -6.4D-01, 6.3D-03, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.554152 5 C s 118 0.443690 5 C s
30 -0.109682 2 C s 31 -0.087367 2 C s
126 0.058016 5 C s 130 -0.041923 5 C s
122 0.041282 5 C s
Vector 7 Occ=2.000000D+00 E=-9.598200D-01
MO Center= 4.1D-02, -2.0D-02, -1.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.241886 2 C s 122 0.240504 5 C s
64 0.180455 3 C s 93 0.180867 4 C s
6 0.172675 1 C s 151 0.172794 6 C s
31 -0.094578 2 C s 118 -0.094112 5 C s
60 -0.067141 3 C s 89 -0.067158 4 C s
Vector 8 Occ=2.000000D+00 E=-8.393550D-01
MO Center= -1.2D-01, 5.9D-02, -1.4D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.247987 1 C s 151 0.248250 6 C s
64 -0.224796 3 C s 93 -0.225231 4 C s
36 -0.102166 2 C px 123 -0.101249 5 C px
10 0.097198 1 C s 155 0.095416 6 C s
2 -0.093736 1 C s 147 -0.093623 6 C s
Vector 9 Occ=2.000000D+00 E=-6.740766D-01
MO Center= 2.1D-01, -1.0D-01, 1.9D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.268472 5 C s 35 0.266773 2 C s
64 0.206686 3 C s 93 -0.205406 4 C s
6 0.150142 1 C s 151 -0.148726 6 C s
68 0.106514 3 C s 97 -0.105993 4 C s
118 0.094276 5 C s 31 -0.093718 2 C s
Vector 10 Occ=2.000000D+00 E=-6.096909D-01
MO Center= -1.0D-01, 4.8D-02, -2.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.177110 3 C s 93 0.173227 4 C s
35 -0.170236 2 C s 151 0.168330 6 C s
122 -0.167191 5 C s 6 0.161259 1 C s
7 -0.106501 1 C px 206 0.101944 10 H s
176 0.099579 7 H s 68 0.091509 3 C s
Vector 11 Occ=2.000000D+00 E=-6.027517D-01
MO Center= -3.1D-01, 1.5D-01, 3.1D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.257507 1 C s 151 -0.254291 6 C s
93 0.214075 4 C s 64 -0.209410 3 C s
123 0.110741 5 C px 36 -0.105822 2 C px
10 0.099872 1 C s 155 -0.098292 6 C s
2 -0.086824 1 C s 147 0.085609 6 C s
Vector 12 Occ=2.000000D+00 E=-5.287786D-01
MO Center= 1.5D-01, -7.0D-02, 2.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.144344 3 C px 186 0.136537 8 H s
196 0.137080 9 H s 152 0.135760 6 C px
176 -0.121233 7 H s 206 -0.121599 10 H s
61 0.111608 3 C px 94 0.109008 4 C px
148 0.103279 6 C px 7 0.101226 1 C px
Vector 13 Occ=2.000000D+00 E=-4.794144D-01
MO Center= -1.0D-01, 5.2D-02, 2.3D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.171430 5 C s 35 0.167773 2 C s
153 -0.167434 6 C py 66 0.152283 3 C py
8 0.145464 1 C py 95 -0.130746 4 C py
149 -0.125636 6 C py 62 0.112601 3 C py
4 0.109785 1 C py 7 0.100297 1 C px
Vector 14 Occ=2.000000D+00 E=-4.561369D-01
MO Center= 2.8D-01, -1.4D-01, 4.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238531 2 C s 122 -0.236865 5 C s
65 -0.144995 3 C px 152 -0.118121 6 C px
64 -0.112947 3 C s 93 0.112382 4 C s
95 -0.109460 4 C py 196 0.108715 9 H s
186 -0.108021 8 H s 61 -0.105401 3 C px
Vector 15 Occ=2.000000D+00 E=-4.270501D-01
MO Center= 4.3D-03, -5.6D-04, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.181530 2 C pz 125 0.180468 5 C pz
9 0.143233 1 C pz 67 0.143413 3 C pz
96 0.143224 4 C pz 154 0.142991 6 C pz
34 0.117306 2 C pz 121 0.116611 5 C pz
42 0.096215 2 C pz 129 0.095850 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.116355D-01
MO Center= 3.0D-02, -1.2D-02, 6.1D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.204577 3 C py 153 0.194571 6 C py
94 -0.159793 4 C px 62 0.145965 3 C py
8 -0.143680 1 C py 149 0.141530 6 C py
7 -0.133067 1 C px 95 -0.130529 4 C py
36 0.115464 2 C px 90 -0.114013 4 C px
Vector 17 Occ=2.000000D+00 E=-3.939703D-01
MO Center= -1.8D-01, 8.6D-02, -5.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.177642 5 C px 36 0.173988 2 C px
152 0.158104 6 C px 65 -0.145936 3 C px
7 -0.137257 1 C px 119 -0.122429 5 C px
32 0.121085 2 C px 94 0.120745 4 C px
148 0.114266 6 C px 61 -0.103833 3 C px
Vector 18 Occ=2.000000D+00 E=-2.951678D-01
MO Center= -1.2D-01, 6.1D-02, -5.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.208699 1 C pz 154 0.208898 6 C pz
67 -0.187168 3 C pz 96 -0.187253 4 C pz
13 0.163128 1 C pz 158 0.163297 6 C pz
71 -0.144209 3 C pz 100 -0.144258 4 C pz
5 0.139760 1 C pz 150 0.139824 6 C pz
Vector 19 Occ=2.000000D+00 E=-2.512852D-01
MO Center= 1.0D-01, -6.0D-02, 3.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.241517 2 C py 124 -0.239212 5 C py
41 0.191226 2 C py 128 -0.188706 5 C py
33 0.162111 2 C py 120 -0.161089 5 C py
97 0.149639 4 C s 68 0.147041 3 C s
155 0.136503 6 C s 10 0.134645 1 C s
Vector 20 Occ=2.000000D+00 E=-2.109701D-01
MO Center= 1.3D-01, -6.8D-02, 8.5D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.224887 2 C pz 125 -0.225819 5 C pz
42 0.198547 2 C pz 129 -0.199534 5 C pz
71 0.164308 3 C pz 100 -0.164463 4 C pz
67 0.162395 3 C pz 96 -0.162562 4 C pz
34 0.146650 2 C pz 121 -0.147221 5 C pz
Vector 21 Occ=0.000000D+00 E=-3.259752D-02
MO Center= 1.5D-01, -7.1D-02, -1.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.417073 2 C pz 133 0.410239 5 C pz
75 -0.317369 3 C pz 42 0.315190 2 C pz
129 0.313705 5 C pz 104 -0.295511 4 C pz
162 -0.277854 6 C pz 17 -0.256532 1 C pz
38 0.229444 2 C pz 125 0.228384 5 C pz
Vector 22 Occ=0.000000D+00 E=-2.980507D-02
MO Center= -1.9D-01, 9.5D-02, 4.9D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.443538 1 C pz 162 -0.427557 6 C pz
104 0.362927 4 C pz 75 -0.345346 3 C pz
13 0.324545 1 C pz 158 -0.314547 6 C pz
100 0.277527 4 C pz 71 -0.265670 3 C pz
9 0.223624 1 C pz 154 -0.216377 6 C pz
Vector 23 Occ=0.000000D+00 E=-1.791819D-03
MO Center= -6.0D-01, 2.9D-01, 3.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.538374 2 C s 130 5.513059 5 C s
208 -2.401072 10 H s 178 -2.388203 7 H s
160 -2.196821 6 C px 16 2.167923 1 C py
188 -1.978590 8 H s 198 -1.985505 9 H s
103 -1.928987 4 C py 73 1.827620 3 C px
Vector 24 Occ=0.000000D+00 E= 6.809334D-03
MO Center= -9.0D-02, 7.3D-02, 4.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.270337 7 H s 208 -2.258253 10 H s
188 2.181857 8 H s 198 -2.153450 9 H s
160 -1.547650 6 C px 73 -1.518378 3 C px
15 1.144845 1 C px 103 -1.108873 4 C py
16 -1.097174 1 C py 102 1.013697 4 C px
Vector 25 Occ=0.000000D+00 E= 8.115660D-03
MO Center= 4.9D-01, -2.4D-01, 2.6D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.434597 9 H s 188 2.422209 8 H s
178 -1.840256 7 H s 208 -1.829867 10 H s
73 -1.523137 3 C px 103 1.523206 4 C py
43 -1.275104 2 C s 130 -1.275474 5 C s
16 0.872074 1 C py 160 -0.847638 6 C px
Vector 26 Occ=0.000000D+00 E= 3.088593D-02
MO Center= 9.4D-02, -4.7D-02, 1.6D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.918979 2 C px 131 -4.697134 5 C px
103 -4.654041 4 C py 188 4.519489 8 H s
198 -4.531681 9 H s 16 4.399790 1 C py
178 -4.360287 7 H s 208 4.368416 10 H s
73 -3.536860 3 C px 160 3.381935 6 C px
Vector 27 Occ=0.000000D+00 E= 5.609272D-02
MO Center= -7.2D-03, 2.4D-02, 7.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.475546 2 C s 130 16.316645 5 C s
159 -9.389750 6 C s 14 -9.233353 1 C s
101 -6.185936 4 C s 72 -6.063823 3 C s
160 -3.365421 6 C px 15 -2.840456 1 C px
73 2.664138 3 C px 102 2.087463 4 C px
Vector 28 Occ=0.000000D+00 E= 5.714867D-02
MO Center= -2.0D-01, 1.1D-01, -8.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.055291 2 C px 131 -1.055224 5 C px
103 -0.782202 4 C py 74 -0.734186 3 C py
161 0.589076 6 C py 132 0.544474 5 C py
16 0.541757 1 C py 17 0.540313 1 C pz
45 -0.513008 2 C py 162 0.495709 6 C pz
Vector 29 Occ=0.000000D+00 E= 6.458827D-02
MO Center= -6.7D-03, -3.9D-02, 1.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.662935 5 C s 43 5.487100 2 C s
208 -3.526344 10 H s 14 3.499867 1 C s
178 3.501295 7 H s 72 3.472858 3 C s
16 -3.362349 1 C py 101 -3.377762 4 C s
159 -3.356223 6 C s 198 -3.351000 9 H s
Vector 30 Occ=0.000000D+00 E= 6.578900D-02
MO Center= -1.5D-01, 7.0D-02, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.865519 2 C s 130 -0.837041 5 C s
155 0.831730 6 C s 10 0.826664 1 C s
178 0.751941 7 H s 208 0.752991 10 H s
97 0.726060 4 C s 68 0.720490 3 C s
72 -0.697132 3 C s 14 -0.680410 1 C s
Vector 31 Occ=0.000000D+00 E= 8.429517D-02
MO Center= 8.3D-02, -2.4D-02, -2.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.775096 6 C pz 75 0.766327 3 C pz
17 -0.560888 1 C pz 104 0.536037 4 C pz
131 -0.424944 5 C px 45 -0.355322 2 C py
161 0.331262 6 C py 15 0.282365 1 C px
44 0.231819 2 C px 188 0.222758 8 H s
Vector 32 Occ=0.000000D+00 E= 8.489858D-02
MO Center= 1.1D-01, -7.9D-02, 1.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.245229 4 C pz 75 2.175501 3 C pz
17 2.147702 1 C pz 162 -2.085075 6 C pz
46 -1.697324 2 C pz 133 1.691050 5 C pz
42 -0.207163 2 C pz 129 0.207254 5 C pz
38 -0.116815 2 C pz 125 0.116424 5 C pz
Vector 33 Occ=0.000000D+00 E= 9.764202D-02
MO Center= 3.5D-02, -1.9D-02, 3.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.372254 5 C s 43 2.288080 2 C s
178 -2.133920 7 H s 208 -2.102540 10 H s
160 -1.995280 6 C px 15 -1.783920 1 C px
188 1.293132 8 H s 102 -1.285867 4 C px
198 1.276637 9 H s 16 1.178368 1 C py
Vector 34 Occ=0.000000D+00 E= 1.094873D-01
MO Center= -4.5D-01, 2.2D-01, -6.5D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.338752 5 C s 43 19.056227 2 C s
160 -6.611066 6 C px 16 6.291139 1 C py
14 -5.816999 1 C s 159 -5.714659 6 C s
73 5.146225 3 C px 103 -5.049776 4 C py
208 -4.904718 10 H s 178 -4.854384 7 H s
Vector 35 Occ=0.000000D+00 E= 1.188590D-01
MO Center= 6.8D-01, -3.3D-01, 6.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.030762 5 C s 43 4.917576 2 C s
73 4.755626 3 C px 103 -4.712681 4 C py
188 -4.368762 8 H s 198 -4.370502 9 H s
178 2.270603 7 H s 208 2.225238 10 H s
14 -2.018691 1 C s 16 -1.942326 1 C py
Vector 36 Occ=0.000000D+00 E= 1.235095D-01
MO Center= 2.6D-01, -5.9D-02, 7.8D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.370451 1 C px 161 7.055573 6 C py
159 6.738416 6 C s 14 -6.610711 1 C s
131 -6.539532 5 C px 43 -6.077082 2 C s
73 -5.851951 3 C px 188 5.494904 8 H s
130 5.414843 5 C s 198 -5.333412 9 H s
Vector 37 Occ=0.000000D+00 E= 1.258162D-01
MO Center= -6.4D-01, 2.9D-01, 1.7D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.078806 2 C px 131 -17.623086 5 C px
16 13.330750 1 C py 103 -13.230721 4 C py
74 -12.923821 3 C py 161 10.741906 6 C py
132 10.673474 5 C py 178 -8.958122 7 H s
208 8.990773 10 H s 160 8.662844 6 C px
Vector 38 Occ=0.000000D+00 E= 1.332231D-01
MO Center= -5.3D-01, 3.0D-01, 1.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.640486 7 H s 208 3.561768 10 H s
16 -2.822341 1 C py 188 -2.489056 8 H s
159 -2.403868 6 C s 160 2.336383 6 C px
198 -2.311247 9 H s 14 -2.295066 1 C s
44 2.292679 2 C px 132 -1.933555 5 C py
Vector 39 Occ=0.000000D+00 E= 1.353606D-01
MO Center= -1.2D-01, 5.8D-02, -4.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.348897 1 C pz 162 -2.352392 6 C pz
75 -2.171351 3 C pz 104 2.167565 4 C pz
103 -0.415355 4 C py 13 -0.402013 1 C pz
158 0.402383 6 C pz 198 -0.403738 9 H s
188 -0.385722 8 H s 71 0.345009 3 C pz
Vector 40 Occ=0.000000D+00 E= 1.419129D-01
MO Center= 1.2D-01, -7.5D-02, 1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.824926 5 C pz 46 2.783758 2 C pz
73 1.683755 3 C px 104 -1.581993 4 C pz
75 -1.534762 3 C pz 103 1.418769 4 C py
162 -1.421781 6 C pz 188 -1.412694 8 H s
17 -1.401201 1 C pz 198 1.407420 9 H s
Vector 41 Occ=0.000000D+00 E= 1.433282D-01
MO Center= 2.6D-01, -1.7D-01, 2.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.865781 2 C py 132 -5.352728 5 C py
103 5.094207 4 C py 16 -4.254486 1 C py
74 -3.699183 3 C py 73 -3.427745 3 C px
161 3.251639 6 C py 131 -3.202123 5 C px
160 3.037152 6 C px 198 3.011743 9 H s
Vector 42 Occ=0.000000D+00 E= 1.483274D-01
MO Center= 3.3D-01, -1.6D-01, 6.1D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.319972 1 C px 73 6.772939 3 C px
102 -6.699556 4 C px 161 5.702407 6 C py
198 4.585236 9 H s 160 -4.539249 6 C px
188 -4.548658 8 H s 159 3.631049 6 C s
14 -3.517470 1 C s 103 3.496412 4 C py
Vector 43 Occ=0.000000D+00 E= 1.539343D-01
MO Center= -4.3D-03, 7.5D-03, 4.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.477496 2 C pz 133 -5.432701 5 C pz
17 -2.835846 1 C pz 162 2.804952 6 C pz
75 -2.772064 3 C pz 104 2.766502 4 C pz
130 -0.945722 5 C s 14 0.783204 1 C s
101 -0.627082 4 C s 43 0.546325 2 C s
Vector 44 Occ=0.000000D+00 E= 1.551674D-01
MO Center= 1.8D-02, -1.7D-02, -4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.120734 2 C s 130 -19.762683 5 C s
101 -14.116858 4 C s 72 14.020482 3 C s
159 -13.366073 6 C s 14 13.208280 1 C s
16 -6.870540 1 C py 103 -6.140447 4 C py
74 -5.957315 3 C py 161 -5.281826 6 C py
Vector 45 Occ=0.000000D+00 E= 1.668261D-01
MO Center= 9.9D-02, -7.8D-02, 5.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.257655 3 C py 132 -4.772765 5 C py
102 4.384128 4 C px 103 4.369912 4 C py
45 -4.004245 2 C py 16 3.794411 1 C py
208 3.712833 10 H s 178 -3.659143 7 H s
44 -3.170064 2 C px 161 3.109398 6 C py
Vector 46 Occ=0.000000D+00 E= 1.913033D-01
MO Center= -1.7D-01, 8.1D-02, -1.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.889073 5 C s 43 6.340382 2 C s
45 4.175461 2 C py 132 -4.016774 5 C py
14 -3.415413 1 C s 161 3.240840 6 C py
159 -3.105995 6 C s 74 -2.672289 3 C py
131 -2.491260 5 C px 15 -2.273703 1 C px
Vector 47 Occ=0.000000D+00 E= 2.032106D-01
MO Center= -1.2D-01, 6.6D-02, -3.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.627156 2 C s 130 51.387324 5 C s
159 -29.782279 6 C s 14 -29.400029 1 C s
101 -19.688960 4 C s 72 -19.492080 3 C s
160 -8.975481 6 C px 15 -7.054469 1 C px
73 6.938365 3 C px 132 6.202361 5 C py
Vector 48 Occ=0.000000D+00 E= 2.056110D-01
MO Center= 8.8D-02, -4.6D-02, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.363269 2 C pz 133 -7.343099 5 C pz
75 -4.613121 3 C pz 104 4.598646 4 C pz
17 -4.478327 1 C pz 162 4.465524 6 C pz
130 -0.985119 5 C s 43 -0.895578 2 C s
42 -0.807872 2 C pz 129 0.806606 5 C pz
Vector 49 Occ=0.000000D+00 E= 2.117008D-01
MO Center= 2.0D-02, -1.9D-02, -3.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 25.295644 2 C px 131 -23.503252 5 C px
132 14.064365 5 C py 74 -13.723208 3 C py
161 12.865599 6 C py 14 -10.958847 1 C s
159 10.810927 6 C s 45 -10.308254 2 C py
103 -10.220527 4 C py 102 -9.614064 4 C px
Vector 50 Occ=0.000000D+00 E= 2.178280D-01
MO Center= -1.1D-01, 6.2D-02, -4.9D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -21.238350 2 C py 15 19.842186 1 C px
161 19.828630 6 C py 132 -17.260332 5 C py
102 16.749541 4 C px 74 16.379115 3 C py
131 -13.140125 5 C px 130 12.161579 5 C s
43 -11.822542 2 C s 14 -7.030709 1 C s
Vector 51 Occ=0.000000D+00 E= 2.529979D-01
MO Center= -4.7D-01, 2.6D-01, -3.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.217012 1 C py 160 -6.690557 6 C px
73 -5.345187 3 C px 178 -5.267033 7 H s
208 -5.183495 10 H s 103 5.021955 4 C py
188 4.113715 8 H s 198 4.027574 9 H s
10 3.591201 1 C s 155 3.575896 6 C s
Vector 52 Occ=0.000000D+00 E= 2.720334D-01
MO Center= 5.2D-01, -2.5D-01, -3.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.997943 2 C s 130 14.049214 5 C s
103 -8.883864 4 C py 73 7.929226 3 C px
16 7.224162 1 C py 132 6.637008 5 C py
160 -6.493030 6 C px 45 -6.117800 2 C py
188 -5.058933 8 H s 74 4.914267 3 C py
Vector 53 Occ=0.000000D+00 E= 2.839455D-01
MO Center= -6.5D-01, 3.5D-01, -6.7D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.348702 2 C px 16 13.154038 1 C py
131 -11.585889 5 C px 160 11.431909 6 C px
132 10.588970 5 C py 74 -8.686136 3 C py
178 -8.126305 7 H s 208 8.097300 10 H s
102 -7.426484 4 C px 161 6.610573 6 C py
Vector 54 Occ=0.000000D+00 E= 2.885893D-01
MO Center= 1.2D+00, -6.0D-01, 3.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 18.391385 2 C px 103 -17.821592 4 C py
131 -17.654288 5 C px 74 -13.623916 3 C py
73 -11.781040 3 C px 132 9.843598 5 C py
198 -9.328503 9 H s 188 9.221684 8 H s
72 8.965859 3 C s 101 -8.930981 4 C s
Vector 55 Occ=0.000000D+00 E= 3.105740D-01
MO Center= -7.6D-01, 3.8D-01, -7.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.443058 2 C s 130 -15.275769 5 C s
161 -10.967246 6 C py 16 -10.861841 1 C py
14 9.997353 1 C s 159 -10.003525 6 C s
72 7.926899 3 C s 101 -7.954152 4 C s
74 -6.172822 3 C py 103 -6.199217 4 C py
Vector 56 Occ=0.000000D+00 E= 3.328229D-01
MO Center= 2.4D-01, -8.2D-02, -8.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.167890 2 C px 131 -20.066823 5 C px
103 -13.660432 4 C py 16 13.401381 1 C py
73 -11.210178 3 C px 132 10.188414 5 C py
160 10.196476 6 C px 45 -9.937551 2 C py
161 8.806738 6 C py 74 -7.661574 3 C py
Vector 57 Occ=0.000000D+00 E= 3.408178D-01
MO Center= 4.2D-01, -2.6D-01, 1.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.250998 3 C s 97 7.098503 4 C s
10 -6.181835 1 C s 155 -6.013874 6 C s
40 -5.436590 2 C px 127 -5.329939 5 C px
98 -3.286435 4 C px 69 -2.919088 3 C px
41 2.687667 2 C py 128 2.695000 5 C py
Vector 58 Occ=0.000000D+00 E= 3.962998D-01
MO Center= -3.0D-01, 1.5D-01, 9.6D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.424638 2 C s 130 14.390395 5 C s
132 5.428737 5 C py 16 5.329542 1 C py
160 -5.165384 6 C px 103 -5.060618 4 C py
45 -4.603859 2 C py 73 4.482665 3 C px
159 -3.773462 6 C s 14 -3.668211 1 C s
Vector 59 Occ=0.000000D+00 E= 4.160262D-01
MO Center= -6.8D-02, 4.3D-02, 1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.697210 2 C s 130 6.624491 5 C s
159 -4.224129 6 C s 14 -4.169353 1 C s
68 -3.962499 3 C s 97 -3.746427 4 C s
73 3.534539 3 C px 103 -3.487493 4 C py
188 -2.991222 8 H s 198 -2.985781 9 H s
Vector 60 Occ=0.000000D+00 E= 4.252027D-01
MO Center= 8.5D-02, -3.5D-02, 3.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.366750 2 C s 130 23.993646 5 C s
159 -12.499925 6 C s 14 -12.170898 1 C s
101 -8.397171 4 C s 72 -8.102954 3 C s
160 -5.290671 6 C px 16 4.539361 1 C py
132 4.256531 5 C py 44 -3.657031 2 C px
Vector 61 Occ=0.000000D+00 E= 4.519674D-01
MO Center= 2.0D-01, -1.1D-01, 2.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.463755 4 C s 68 8.419264 3 C s
10 6.739967 1 C s 155 -6.739451 6 C s
130 4.953980 5 C s 43 -4.644911 2 C s
14 -4.442242 1 C s 69 -4.450631 3 C px
159 4.279627 6 C s 99 -4.066167 4 C py
Vector 62 Occ=0.000000D+00 E= 4.790159D-01
MO Center= -2.6D-01, 1.3D-01, -1.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.797030 6 C s 10 4.771471 1 C s
97 4.148419 4 C s 68 -4.107606 3 C s
40 2.528218 2 C px 127 -2.421922 5 C px
156 -1.937587 6 C px 69 1.660904 3 C px
12 -1.572320 1 C py 128 1.343198 5 C py
Vector 63 Occ=0.000000D+00 E= 4.965994D-01
MO Center= -2.9D-01, 1.6D-01, 2.7D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -15.724950 6 C s 10 15.590178 1 C s
97 12.670061 4 C s 68 -12.539074 3 C s
40 6.775684 2 C px 127 -6.674349 5 C px
156 -5.691586 6 C px 12 -4.810659 1 C py
69 4.762151 3 C px 160 -4.322168 6 C px
Vector 64 Occ=0.000000D+00 E= 4.993273D-01
MO Center= 1.1D-01, -4.9D-02, -1.2D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.693508 2 C s 126 -3.705152 5 C s
68 -2.087815 3 C s 97 2.085630 4 C s
130 1.096986 5 C s 43 -1.051646 2 C s
99 1.041689 4 C py 69 1.034279 3 C px
41 -0.930801 2 C py 14 -0.914762 1 C s
Vector 65 Occ=0.000000D+00 E= 5.191894D-01
MO Center= -5.5D-02, 1.5D-02, 7.5D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.160206 1 C s 159 5.042805 6 C s
72 4.310135 3 C s 101 4.166686 4 C s
126 3.015814 5 C s 130 -2.737830 5 C s
39 2.709312 2 C s 97 -2.657600 4 C s
68 -2.564499 3 C s 43 -2.533712 2 C s
Vector 66 Occ=0.000000D+00 E= 5.375670D-01
MO Center= 4.2D-02, -5.0D-02, -1.9D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.826088 1 C s 97 -5.770358 4 C s
155 5.565190 6 C s 68 -5.522742 3 C s
16 4.330180 1 C py 103 4.212530 4 C py
160 -4.221447 6 C px 73 -4.117175 3 C px
198 3.077749 9 H s 188 3.054009 8 H s
Vector 67 Occ=0.000000D+00 E= 5.436232D-01
MO Center= 5.8D-02, -2.4D-02, -4.0D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.104495 2 C s 126 -13.037125 5 C s
68 -7.525277 3 C s 97 7.497710 4 C s
73 6.131828 3 C px 10 -6.075796 1 C s
155 6.068608 6 C s 160 6.010722 6 C px
99 5.042033 4 C py 12 4.986075 1 C py
Vector 68 Occ=0.000000D+00 E= 5.466482D-01
MO Center= 1.4D-01, -6.5D-02, -9.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.149952 3 C s 97 -9.099905 4 C s
43 -7.533549 2 C s 130 7.472546 5 C s
39 6.840703 2 C s 126 -6.717075 5 C s
45 6.444715 2 C py 155 -6.444407 6 C s
10 6.357678 1 C s 101 6.115911 4 C s
Vector 69 Occ=0.000000D+00 E= 5.504297D-01
MO Center= 2.4D-01, -1.2D-01, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.518301 4 C s 68 -1.505104 3 C s
155 1.472964 6 C s 10 1.390667 1 C s
16 1.110875 1 C py 103 1.088736 4 C py
71 1.029305 3 C pz 100 -1.025081 4 C pz
73 -0.863661 3 C px 160 -0.855462 6 C px
Vector 70 Occ=0.000000D+00 E= 5.646842D-01
MO Center= -3.1D-01, 1.5D-01, -5.6D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.507213 1 C pz 158 -1.504823 6 C pz
17 -1.370958 1 C pz 162 1.372854 6 C pz
100 1.240205 4 C pz 71 -1.232447 3 C pz
75 1.143882 3 C pz 104 -1.145445 4 C pz
55 0.706540 2 C dxz 130 0.701487 5 C s
Vector 71 Occ=0.000000D+00 E= 5.692030D-01
MO Center= 9.6D-02, -5.1D-02, 2.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.488632 2 C px 69 0.474902 3 C px
156 -0.462234 6 C px 127 -0.441586 5 C px
158 0.418009 6 C pz 57 -0.412284 2 C dyz
188 0.397088 8 H s 198 -0.388524 9 H s
13 0.384482 1 C pz 144 0.386222 5 C dyz
Vector 72 Occ=0.000000D+00 E= 5.914014D-01
MO Center= -5.0D-01, 2.7D-01, 2.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.887530 1 C s 177 -3.539174 7 H s
207 -3.429123 10 H s 155 3.402336 6 C s
16 3.115837 1 C py 160 -2.810176 6 C px
130 2.565892 5 C s 43 2.530405 2 C s
156 -2.539998 6 C px 127 -2.434876 5 C px
Vector 73 Occ=0.000000D+00 E= 5.959589D-01
MO Center= -1.5D-01, 8.3D-02, -9.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.893187 5 C s 39 10.691395 2 C s
155 8.231930 6 C s 10 -8.061782 1 C s
68 -6.602447 3 C s 97 6.508892 4 C s
41 -3.060273 2 C py 43 2.912490 2 C s
130 -2.668390 5 C s 122 2.604184 5 C s
Vector 74 Occ=0.000000D+00 E= 6.031582D-01
MO Center= -3.2D-01, 1.7D-01, -1.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.091372 5 C s 39 5.698274 2 C s
155 4.820821 6 C s 10 -4.691191 1 C s
68 -4.456155 3 C s 97 4.445066 4 C s
131 3.532975 5 C px 161 -3.286505 6 C py
43 3.002627 2 C s 127 -2.773817 5 C px
Vector 75 Occ=0.000000D+00 E= 6.062669D-01
MO Center= -6.0D-02, -3.3D-03, 2.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.070276 2 C s 126 11.838384 5 C s
14 6.252850 1 C s 130 -6.258140 5 C s
159 5.934902 6 C s 43 -5.817828 2 C s
72 4.654358 3 C s 45 -4.426291 2 C py
101 4.439527 4 C s 103 -4.150396 4 C py
Vector 76 Occ=0.000000D+00 E= 6.128736D-01
MO Center= 3.5D-01, -1.8D-01, -1.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.092676 2 C px 74 -2.548334 3 C py
132 2.421014 5 C py 40 -2.210251 2 C px
103 -2.016602 4 C py 131 -1.972310 5 C px
69 -1.814956 3 C px 102 -1.795056 4 C px
72 1.704761 3 C s 128 -1.682736 5 C py
Vector 77 Occ=0.000000D+00 E= 6.293121D-01
MO Center= 2.6D-01, -1.2D-01, 1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.239083 2 C s 130 33.057821 5 C s
159 -15.943497 6 C s 14 -15.141593 1 C s
39 -10.739114 2 C s 126 -10.582474 5 C s
72 -9.537991 3 C s 101 -9.225730 4 C s
68 9.072549 3 C s 97 8.631722 4 C s
Vector 78 Occ=0.000000D+00 E= 6.307781D-01
MO Center= 3.5D-01, -1.8D-01, -9.1D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.582598 2 C px 131 -14.598985 5 C px
74 -10.981154 3 C py 132 10.360453 5 C py
103 -9.392126 4 C py 161 8.389604 6 C py
16 8.265692 1 C py 14 -6.993676 1 C s
102 -7.002389 4 C px 97 6.674927 4 C s
Vector 79 Occ=0.000000D+00 E= 6.531565D-01
MO Center= 1.3D-02, -8.7D-03, 1.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.111842 2 C pz 133 -4.105223 5 C pz
42 -2.456813 2 C pz 75 -2.450275 3 C pz
104 2.446884 4 C pz 129 2.452729 5 C pz
17 -2.365603 1 C pz 162 2.361036 6 C pz
71 1.303680 3 C pz 100 -1.307959 4 C pz
Vector 80 Occ=0.000000D+00 E= 6.661751D-01
MO Center= -2.1D-01, 1.1D-01, -8.2D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.306761 2 C s 126 -3.271064 5 C s
68 -3.042223 3 C s 97 3.015147 4 C s
69 2.035847 3 C px 99 1.635091 4 C py
74 1.473839 3 C py 43 -1.344006 2 C s
130 1.286181 5 C s 103 1.251437 4 C py
Vector 81 Occ=0.000000D+00 E= 6.765018D-01
MO Center= -8.0D-02, 4.4D-02, 2.7D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -12.101143 3 C s 39 11.822146 2 C s
97 11.726267 4 C s 126 -11.572266 5 C s
44 -9.944906 2 C px 103 9.889852 4 C py
74 9.758663 3 C py 132 -8.417957 5 C py
43 -7.858905 2 C s 130 7.556784 5 C s
Vector 82 Occ=0.000000D+00 E= 6.823973D-01
MO Center= -5.8D-02, 1.4D-02, -2.4D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.270076 5 C px 44 -11.678786 2 C px
161 -11.565215 6 C py 16 -11.455448 1 C py
45 10.363368 2 C py 10 9.888797 1 C s
155 -9.654609 6 C s 14 8.796222 1 C s
159 -8.720130 6 C s 127 -8.342931 5 C px
Vector 83 Occ=0.000000D+00 E= 6.910184D-01
MO Center= 4.8D-02, -2.0D-02, -1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.796575 3 C s 97 -22.294397 4 C s
10 -20.685390 1 C s 155 20.364129 6 C s
44 -18.218456 2 C px 131 17.292643 5 C px
40 -12.318122 2 C px 103 11.963891 4 C py
127 11.840941 5 C px 16 -10.539097 1 C py
Vector 84 Occ=0.000000D+00 E= 7.111197D-01
MO Center= 3.8D-01, -2.0D-01, 3.8D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.472399 4 C s 68 9.893958 3 C s
155 -8.002662 6 C s 127 -7.433817 5 C px
10 -6.560807 1 C s 40 -6.390854 2 C px
98 -4.241595 4 C px 126 -4.098969 5 C s
39 -3.911038 2 C s 128 3.665615 5 C py
Vector 85 Occ=0.000000D+00 E= 7.631207D-01
MO Center= -7.9D-03, 6.7D-03, 5.4D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.795450 1 C pz 158 -0.797362 6 C pz
126 0.747423 5 C s 39 0.730844 2 C s
71 -0.686707 3 C pz 100 0.683042 4 C pz
43 0.654016 2 C s 130 0.649244 5 C s
156 -0.633577 6 C px 26 0.577864 1 C dxz
Vector 86 Occ=0.000000D+00 E= 8.164396D-01
MO Center= -5.1D-02, 2.4D-02, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.416108 2 C s 126 6.149522 5 C s
69 3.562885 3 C px 99 -3.301353 4 C py
130 3.188027 5 C s 156 -3.201345 6 C px
43 3.123994 2 C s 12 3.098110 1 C py
41 -2.915060 2 C py 68 -2.766685 3 C s
Vector 87 Occ=0.000000D+00 E= 8.176979D-01
MO Center= 1.1D-02, -5.4D-03, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.059692 4 C s 126 -2.153363 5 C s
68 -2.113016 3 C s 127 -1.775223 5 C px
10 1.258864 1 C s 99 1.220651 4 C py
40 1.197693 2 C px 155 -1.153138 6 C s
44 0.939074 2 C px 131 -0.794143 5 C px
Vector 88 Occ=0.000000D+00 E= 8.297901D-01
MO Center= -3.3D-01, 1.7D-01, -3.2D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.711372 5 C s 39 15.616386 2 C s
10 -12.525970 1 C s 155 12.281904 6 C s
12 5.221951 1 C py 97 5.225820 4 C s
68 -4.912775 3 C s 160 4.683406 6 C px
156 4.483390 6 C px 128 -4.137029 5 C py
Vector 89 Occ=0.000000D+00 E= 8.384502D-01
MO Center= 6.1D-02, -3.8D-02, 8.7D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.343791 3 C s 40 -9.515844 2 C px
97 9.481259 4 C s 10 -9.180840 1 C s
127 -8.888068 5 C px 155 -8.890376 6 C s
128 4.830152 5 C py 41 4.472927 2 C py
98 -2.572994 4 C px 11 -2.519440 1 C px
Vector 90 Occ=0.000000D+00 E= 9.076480D-01
MO Center= 2.0D-01, -8.2D-02, 2.6D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.298295 4 C s 68 -18.070510 3 C s
155 -16.742140 6 C s 10 16.559788 1 C s
127 -9.594778 5 C px 40 9.191471 2 C px
69 7.885716 3 C px 156 -7.561533 6 C px
12 -6.255499 1 C py 99 6.188603 4 C py
Vector 91 Occ=0.000000D+00 E= 9.609029D-01
MO Center= 2.9D-03, 4.1D-02, 9.6D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.732253 4 C s 68 9.514248 3 C s
127 8.806187 5 C px 40 -8.062457 2 C px
39 -5.616863 2 C s 126 5.571714 5 C s
41 4.867549 2 C py 128 -3.520086 5 C py
12 -2.998770 1 C py 155 2.822335 6 C s
Vector 92 Occ=0.000000D+00 E= 9.686371D-01
MO Center= 4.1D-01, -2.5D-01, -2.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.239988 4 C s 10 -3.456799 1 C s
39 2.468357 2 C s 99 2.413928 4 C py
126 -2.153691 5 C s 40 -1.980265 2 C px
68 1.806806 3 C s 160 1.702445 6 C px
16 -1.512345 1 C py 127 -1.430694 5 C px
Vector 93 Occ=0.000000D+00 E= 9.707400D-01
MO Center= 3.5D-01, -2.2D-01, -4.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.045188 3 C s 97 1.746996 4 C s
40 -1.497295 2 C px 69 -1.401218 3 C px
99 1.311323 4 C py 100 1.311197 4 C pz
16 -1.284261 1 C py 160 1.280814 6 C px
71 -1.239830 3 C pz 158 1.236591 6 C pz
Vector 94 Occ=0.000000D+00 E= 9.802386D-01
MO Center= -1.6D-01, 3.8D-02, -1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.172558 6 C s 39 9.830874 2 C s
68 -8.104473 3 C s 126 -7.871756 5 C s
97 4.899055 4 C s 156 4.360665 6 C px
99 3.721470 4 C py 41 -3.092269 2 C py
128 -3.085575 5 C py 69 2.835035 3 C px
Vector 95 Occ=0.000000D+00 E= 9.846267D-01
MO Center= 5.5D-02, 2.2D-02, 3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 51.268935 2 C s 126 -51.511446 5 C s
10 -36.984787 1 C s 97 35.736597 4 C s
68 -35.474563 3 C s 155 35.537059 6 C s
12 17.047859 1 C py 99 16.774046 4 C py
69 16.405845 3 C px 156 15.407273 6 C px
Vector 96 Occ=0.000000D+00 E= 9.862552D-01
MO Center= 9.9D-02, -4.6D-03, 6.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.224760 2 C s 126 -7.205765 5 C s
68 -6.397924 3 C s 97 6.392306 4 C s
155 3.556146 6 C s 10 -3.527880 1 C s
69 2.343606 3 C px 99 2.307800 4 C py
12 2.263842 1 C py 41 -2.134761 2 C py
Vector 97 Occ=0.000000D+00 E= 1.030591D+00
MO Center= -4.0D-01, 2.0D-01, -2.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.572273 3 C s 40 -4.117568 2 C px
127 -3.903166 5 C px 97 3.764843 4 C s
155 -2.619021 6 C s 10 -2.339551 1 C s
41 2.151343 2 C py 128 2.061526 5 C py
157 1.918855 6 C py 98 -1.752921 4 C px
Vector 98 Occ=0.000000D+00 E= 1.041010D+00
MO Center= -4.2D-02, 2.9D-02, 3.3D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.360770 2 C s 126 -6.367856 5 C s
10 -4.232377 1 C s 155 4.126875 6 C s
97 4.030364 4 C s 68 -3.898128 3 C s
12 1.963701 1 C py 156 1.913660 6 C px
99 1.876686 4 C py 69 1.826644 3 C px
Vector 99 Occ=0.000000D+00 E= 1.072361D+00
MO Center= -8.9D-02, 4.0D-02, 9.9D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.319286 5 C s 158 -1.315354 6 C pz
13 1.307027 1 C pz 86 1.245959 3 C dyz
39 1.106824 2 C s 113 1.109217 4 C dxz
173 -1.111225 6 C dyz 26 -0.971274 1 C dxz
155 -0.884110 6 C s 100 0.877618 4 C pz
Vector 100 Occ=0.000000D+00 E= 1.101625D+00
MO Center= -2.0D-01, 9.7D-02, -4.3D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.557266 2 C s 130 10.442355 5 C s
159 -5.785844 6 C s 14 -5.663010 1 C s
101 -3.783662 4 C s 155 -3.750700 6 C s
72 -3.675908 3 C s 10 -3.577697 1 C s
11 -2.866462 1 C px 156 -2.822355 6 C px
Vector 101 Occ=0.000000D+00 E= 1.112940D+00
MO Center= 1.7D-02, -7.9D-03, -2.0D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.404391 2 C pz 129 -2.395612 5 C pz
97 1.344158 4 C s 68 1.326941 3 C s
173 -1.273198 6 C dyz 57 -1.192027 2 C dyz
71 -1.144840 3 C pz 100 1.137218 4 C pz
144 -1.129280 5 C dyz 26 -1.057080 1 C dxz
Vector 102 Occ=0.000000D+00 E= 1.139644D+00
MO Center= -8.9D-02, 4.1D-02, 4.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.614755 2 C s 130 -4.555275 5 C s
10 4.238255 1 C s 155 4.102354 6 C s
68 3.859623 3 C s 97 3.706779 4 C s
132 -2.236131 5 C py 16 -2.132823 1 C py
103 2.108542 4 C py 45 2.054319 2 C py
Vector 103 Occ=0.000000D+00 E= 1.193973D+00
MO Center= 6.3D-02, -2.5D-02, -9.0D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -13.047942 6 C s 10 12.641078 1 C s
68 12.350076 3 C s 97 -11.944602 4 C s
69 -6.020432 3 C px 156 -6.046921 6 C px
126 4.969379 5 C s 39 -4.931102 2 C s
11 4.259012 1 C px 12 -4.215755 1 C py
Vector 104 Occ=0.000000D+00 E= 1.199062D+00
MO Center= -1.4D-01, 8.0D-02, 3.0D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.088969 1 C s 97 -12.350173 4 C s
155 12.342082 6 C s 68 -12.209898 3 C s
40 7.386937 2 C px 127 6.844653 5 C px
156 3.875763 6 C px 128 -3.744361 5 C py
69 3.532949 3 C px 11 3.480380 1 C px
Vector 105 Occ=0.000000D+00 E= 1.247868D+00
MO Center= 2.7D-01, -1.1D-01, -2.4D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.383846 2 C s 126 -12.202111 5 C s
97 -4.891116 4 C s 68 4.841481 3 C s
70 -4.026655 3 C py 130 3.727170 5 C s
43 -3.503135 2 C s 41 -3.397568 2 C py
98 -2.923630 4 C px 101 2.919120 4 C s
Vector 106 Occ=0.000000D+00 E= 1.255622D+00
MO Center= -1.6D-01, 5.9D-02, -3.0D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.348968 6 C s 10 6.928733 1 C s
11 3.987333 1 C px 97 3.699986 4 C s
151 3.522101 6 C s 6 -3.469340 1 C s
68 -3.469322 3 C s 98 -3.308037 4 C px
156 -3.305903 6 C px 27 -3.018207 1 C dyy
Vector 107 Occ=0.000000D+00 E= 1.259413D+00
MO Center= 8.3D-02, -6.7D-02, 9.0D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.400546 5 C s 39 5.981448 2 C s
43 4.075229 2 C s 130 3.885658 5 C s
97 -3.274080 4 C s 103 -3.071249 4 C py
68 -2.986767 3 C s 16 2.841496 1 C py
10 -2.680033 1 C s 73 2.605016 3 C px
Vector 108 Occ=0.000000D+00 E= 1.291866D+00
MO Center= 2.7D-02, 2.6D-02, 1.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.593736 2 C px 68 -4.339572 3 C s
10 4.134474 1 C s 127 -3.584005 5 C px
155 -3.440467 6 C s 97 3.250362 4 C s
11 2.521875 1 C px 41 -2.153499 2 C py
128 2.006726 5 C py 69 1.819820 3 C px
Vector 109 Occ=0.000000D+00 E= 1.296199D+00
MO Center= -6.7D-02, 3.9D-03, -4.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.852193 4 C s 127 -3.414214 5 C px
155 -2.839176 6 C s 68 2.632928 3 C s
40 -2.064185 2 C px 98 -1.965317 4 C px
10 -1.700050 1 C s 156 -1.598672 6 C px
128 1.564247 5 C py 69 -1.340771 3 C px
Vector 110 Occ=0.000000D+00 E= 1.311205D+00
MO Center= -8.3D-02, 8.1D-02, -1.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.003240 2 C px 68 -3.844161 3 C s
11 2.567119 1 C px 97 -2.484648 4 C s
10 2.300778 1 C s 41 -2.160796 2 C py
127 1.960867 5 C px 69 1.850687 3 C px
98 1.587500 4 C px 170 -1.463124 6 C dxy
Vector 111 Occ=0.000000D+00 E= 1.318801D+00
MO Center= -7.0D-01, 3.2D-01, 1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 8.042378 5 C px 126 -7.471846 5 C s
39 7.171451 2 C s 11 -6.857209 1 C px
97 -5.737920 4 C s 40 -5.692405 2 C px
157 -5.682900 6 C py 68 5.632766 3 C s
41 5.491319 2 C py 130 4.358965 5 C s
Vector 112 Occ=0.000000D+00 E= 1.329649D+00
MO Center= 6.6D-01, -3.4D-01, -6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 17.052385 2 C px 127 -15.587016 5 C px
128 9.881976 5 C py 98 -8.804332 4 C px
155 -8.028376 6 C s 10 7.741317 1 C s
70 -7.407747 3 C py 97 7.056044 4 C s
68 -6.825580 3 C s 11 6.372670 1 C px
Vector 113 Occ=0.000000D+00 E= 1.331733D+00
MO Center= -7.5D-02, 3.1D-02, 6.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.381246 2 C px 127 -2.568262 5 C px
28 2.328024 1 C dyz 10 2.220982 1 C s
115 -2.062823 4 C dyz 128 1.801029 5 C py
97 1.734083 4 C s 171 1.605198 6 C dxz
173 1.574236 6 C dyz 41 -1.522278 2 C py
Vector 114 Occ=0.000000D+00 E= 1.350230D+00
MO Center= -3.5D-02, 1.2D-02, 4.8D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.803202 2 C dxz 142 2.776105 5 C dxz
39 2.575593 2 C s 126 -2.585469 5 C s
84 1.594186 3 C dxz 171 1.554164 6 C dxz
113 1.510305 4 C dxz 144 -1.412565 5 C dyz
26 1.395217 1 C dxz 57 -1.373495 2 C dyz
Vector 115 Occ=0.000000D+00 E= 1.362068D+00
MO Center= 1.0D-01, -3.5D-02, 5.2D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.136828 2 C s 130 -16.933967 5 C s
39 16.326275 2 C s 126 16.069149 5 C s
68 -10.804903 3 C s 97 -10.738701 4 C s
159 9.270838 6 C s 14 9.075641 1 C s
155 -8.633514 6 C s 10 -8.428340 1 C s
Vector 116 Occ=0.000000D+00 E= 1.412769D+00
MO Center= -1.3D-01, 5.5D-02, -9.1D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 30.344856 1 C s 155 -30.321423 6 C s
68 -27.125449 3 C s 97 27.165682 4 C s
40 14.729205 2 C px 127 -14.401685 5 C px
156 -10.210731 6 C px 69 9.530037 3 C px
12 -9.086829 1 C py 99 7.707377 4 C py
Vector 117 Occ=0.000000D+00 E= 1.442519D+00
MO Center= 2.0D-01, -1.3D-01, 5.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.796712 5 C s 39 9.945851 2 C s
69 3.077888 3 C px 98 2.595134 4 C px
156 -2.430954 6 C px 99 -2.241899 4 C py
197 -2.045858 9 H s 207 -2.026054 10 H s
177 -1.948149 7 H s 187 -1.945906 8 H s
Vector 118 Occ=0.000000D+00 E= 1.463325D+00
MO Center= -2.3D-01, 1.4D-01, -3.1D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.514711 2 C s 126 -4.360155 5 C s
12 4.154488 1 C py 43 -4.001167 2 C s
130 3.895797 5 C s 160 3.708505 6 C px
99 3.553125 4 C py 177 -3.538442 7 H s
207 3.496958 10 H s 156 3.266983 6 C px
Vector 119 Occ=0.000000D+00 E= 1.504297D+00
MO Center= 2.2D-01, -1.1D-01, -1.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.753869 4 C dyz 84 2.582800 3 C dxz
28 2.289269 1 C dyz 46 -1.933498 2 C pz
133 1.931842 5 C pz 171 1.909093 6 C dxz
42 1.755927 2 C pz 129 -1.759672 5 C pz
57 -1.692759 2 C dyz 40 -1.382584 2 C px
Vector 120 Occ=0.000000D+00 E= 1.510445D+00
MO Center= 1.5D-01, -6.6D-02, 1.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 38.752205 2 C s 126 -38.550008 5 C s
68 -26.418228 3 C s 97 26.449636 4 C s
10 -22.093790 1 C s 155 22.090200 6 C s
69 8.937652 3 C px 99 8.246852 4 C py
41 -7.155740 2 C py 12 6.900055 1 C py
Vector 121 Occ=0.000000D+00 E= 1.523629D+00
MO Center= -9.2D-03, 3.3D-02, -5.9D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.110901 2 C px 127 2.809264 5 C px
97 2.445065 4 C s 177 2.400665 7 H s
187 -2.388851 8 H s 197 -2.334146 9 H s
207 2.344222 10 H s 155 -2.260335 6 C s
68 2.238389 3 C s 10 -2.039835 1 C s
Vector 122 Occ=0.000000D+00 E= 1.542920D+00
MO Center= 2.8D-01, -1.6D-01, 1.5D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.951602 2 C px 131 -15.965659 5 C px
103 -10.880599 4 C py 16 9.919072 1 C py
132 9.265460 5 C py 74 -8.682481 3 C py
68 -7.685369 3 C s 97 7.694514 4 C s
161 7.539740 6 C py 45 -7.166430 2 C py
Vector 123 Occ=0.000000D+00 E= 1.561778D+00
MO Center= -1.8D-01, 9.8D-02, -1.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.540813 2 C dxz 142 -3.359389 5 C dxz
171 -2.627956 6 C dxz 26 2.194366 1 C dxz
84 2.193987 3 C dxz 113 -2.048381 4 C dxz
144 1.862987 5 C dyz 28 -1.677910 1 C dyz
57 -1.578528 2 C dyz 10 1.453048 1 C s
Vector 124 Occ=0.000000D+00 E= 1.568147D+00
MO Center= -1.1D-02, 1.1D-02, -2.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.301532 3 C s 155 -6.730603 6 C s
97 6.485325 4 C s 40 -6.232482 2 C px
127 -6.106780 5 C px 10 -5.711382 1 C s
128 3.434304 5 C py 41 3.289001 2 C py
186 -3.054267 8 H s 196 -3.029722 9 H s
Vector 125 Occ=0.000000D+00 E= 1.570737D+00
MO Center= -2.1D-01, 9.1D-02, 5.7D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.558043 1 C s 39 -15.574630 2 C s
126 15.441775 5 C s 155 -15.030714 6 C s
97 -12.097819 4 C s 68 11.794410 3 C s
128 6.499942 5 C py 41 6.322133 2 C py
99 -6.166673 4 C py 12 -6.080542 1 C py
Vector 126 Occ=0.000000D+00 E= 1.664547D+00
MO Center= 1.1D+00, -7.9D-01, 8.2D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -18.863210 5 C s 39 17.269976 2 C s
97 12.996451 4 C s 155 12.389971 6 C s
68 -11.121932 3 C s 10 -10.655395 1 C s
69 5.940034 3 C px 130 5.597407 5 C s
99 5.479657 4 C py 12 5.222891 1 C py
Vector 127 Occ=0.000000D+00 E= 1.665255D+00
MO Center= 1.9D-01, 1.6D-01, -7.0D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.046988 2 C s 130 10.590302 5 C s
39 -7.850243 2 C s 68 6.656722 3 C s
10 6.144129 1 C s 159 -5.296243 6 C s
14 -4.315708 1 C s 101 -3.411992 4 C s
103 -3.332472 4 C py 99 -3.219488 4 C py
Vector 128 Occ=0.000000D+00 E= 1.692476D+00
MO Center= -1.3D+00, 6.3D-01, 5.2D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.336046 2 C s 126 -9.333916 5 C s
97 7.748397 4 C s 68 -7.695963 3 C s
170 -4.996348 6 C dxy 10 -4.895352 1 C s
155 4.818688 6 C s 127 -4.380699 5 C px
41 -3.719540 2 C py 12 3.385976 1 C py
Vector 129 Occ=0.000000D+00 E= 1.825298D+00
MO Center= -1.3D-01, 6.4D-02, -6.6D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.739600 9 H s 186 4.685887 8 H s
82 -3.905164 3 C dxx 114 -3.867734 4 C dyy
112 2.378476 4 C dxy 140 2.380987 5 C dxx
56 2.260965 2 C dyy 64 -2.136479 3 C s
83 -2.140448 3 C dxy 93 -2.129527 4 C s
Vector 130 Occ=0.000000D+00 E= 1.870937D+00
MO Center= 1.9D-01, -1.5D-01, 7.5D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 4.662251 10 H s 176 4.585677 7 H s
169 -4.055639 6 C dxx 112 -3.486728 4 C dxy
25 3.459025 1 C dxy 68 3.240484 3 C s
27 -3.220307 1 C dyy 40 -3.057660 2 C px
10 -2.772729 1 C s 97 2.752258 4 C s
Vector 131 Occ=0.000000D+00 E= 1.915430D+00
MO Center= 2.1D-02, 3.3D-02, -3.9D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.451839 6 C s 97 8.381724 4 C s
10 8.135855 1 C s 68 -8.000916 3 C s
127 -7.833903 5 C px 40 7.606079 2 C px
156 -4.708123 6 C px 69 4.421799 3 C px
54 4.028444 2 C dxy 128 4.032340 5 C py
Vector 132 Occ=0.000000D+00 E= 2.123902D+00
MO Center= -3.5D-02, -3.5D-03, 3.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.418811 2 C dxx 140 4.220982 5 C dxx
141 -4.159609 5 C dxy 43 3.676724 2 C s
54 -3.642885 2 C dxy 130 3.633590 5 C s
93 -2.846987 4 C s 64 -2.710809 3 C s
151 -2.642828 6 C s 6 -2.497678 1 C s
Vector 133 Occ=0.000000D+00 E= 2.286229D+00
MO Center= -3.5D-01, 2.0D-01, -4.0D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -10.610461 6 C dxx 27 10.542538 1 C dyy
6 9.906319 1 C s 151 -9.776540 6 C s
176 -9.588191 7 H s 206 9.491807 10 H s
25 -5.743616 1 C dxy 64 5.709039 3 C s
93 -5.569661 4 C s 170 -5.217604 6 C dxy
Vector 134 Occ=0.000000D+00 E= 2.301884D+00
MO Center= 2.9D-01, -1.4D-01, -3.4D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 13.066411 3 C dxx 186 -12.657622 8 H s
196 12.526697 9 H s 114 -12.439586 4 C dyy
169 10.260531 6 C dxx 176 10.244076 7 H s
206 -10.165890 10 H s 27 -9.791771 1 C dyy
64 9.610530 3 C s 93 -9.560331 4 C s
Vector 135 Occ=0.000000D+00 E= 2.572116D+00
MO Center= -1.4D-02, 9.7D-03, -1.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.109837 2 C s 126 -19.108220 5 C s
10 -13.778887 1 C s 155 13.768768 6 C s
68 -13.091162 3 C s 97 13.136268 4 C s
186 -8.705232 8 H s 196 8.733260 9 H s
114 -8.130810 4 C dyy 82 8.041132 3 C dxx
Vector 136 Occ=0.000000D+00 E= 2.639834D+00
MO Center= 2.9D-02, -2.0D-02, -7.5D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.644694 5 C pz 38 0.641123 2 C pz
114 -0.619737 4 C dyy 155 0.613060 6 C s
10 -0.609842 1 C s 82 0.610626 3 C dxx
96 0.610213 4 C pz 67 0.605294 3 C pz
154 0.605691 6 C pz 9 0.600438 1 C pz
Vector 137 Occ=0.000000D+00 E= 2.731493D+00
MO Center= -7.2D-02, 5.1D-02, 9.2D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.148507 7 H s 186 -2.122730 8 H s
206 2.084072 10 H s 196 -2.053979 9 H s
68 -1.830653 3 C s 69 1.644487 3 C px
10 1.441214 1 C s 16 1.365952 1 C py
160 -1.368382 6 C px 97 -1.307402 4 C s
Vector 138 Occ=0.000000D+00 E= 2.744306D+00
MO Center= 1.7D-02, -4.5D-03, 4.1D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.722988 5 C pz 38 0.713786 2 C pz
9 0.659211 1 C pz 154 -0.648210 6 C pz
67 0.631416 3 C pz 96 -0.620361 4 C pz
121 0.595865 5 C pz 34 -0.589526 2 C pz
63 -0.517306 3 C pz 5 -0.510504 1 C pz
Vector 139 Occ=0.000000D+00 E= 2.764867D+00
MO Center= -2.0D-01, 1.0D-01, 3.9D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.149925 1 C s 155 -1.126138 6 C s
68 -1.079945 3 C s 97 1.046054 4 C s
38 0.975514 2 C pz 125 0.966119 5 C pz
40 0.916127 2 C px 127 -0.886970 5 C px
34 -0.730124 2 C pz 121 -0.722705 5 C pz
Vector 140 Occ=0.000000D+00 E= 2.821256D+00
MO Center= 1.9D-01, -9.4D-02, 8.1D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.011471 5 C s 39 0.957802 2 C s
68 -0.959204 3 C s 97 0.947629 4 C s
67 -0.879712 3 C pz 96 -0.883022 4 C pz
9 0.740350 1 C pz 154 0.742613 6 C pz
155 0.688844 6 C s 10 -0.667668 1 C s
Vector 141 Occ=0.000000D+00 E= 2.827812D+00
MO Center= 1.4D-01, -8.6D-02, 5.9D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.333867 2 C s 43 -2.032137 2 C s
130 -2.005247 5 C s 126 1.876694 5 C s
186 -1.799144 8 H s 176 -1.767465 7 H s
196 -1.639143 9 H s 206 -1.630673 10 H s
54 -1.462707 2 C dxy 69 1.386705 3 C px
Vector 142 Occ=0.000000D+00 E= 3.030596D+00
MO Center= -1.5D-01, 7.3D-02, -3.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.832061 4 C s 68 1.708616 3 C s
170 -1.541466 6 C dxy 99 1.463188 4 C py
43 -1.407936 2 C s 130 -1.405447 5 C s
93 -1.364653 4 C s 64 -1.295013 3 C s
69 -1.226097 3 C px 126 -1.089099 5 C s
Vector 143 Occ=0.000000D+00 E= 3.056836D+00
MO Center= -3.1D-02, 1.4D-02, -1.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.865630 2 C s 126 4.880975 5 C s
206 -3.027666 10 H s 176 -2.901737 7 H s
196 -2.864431 9 H s 12 2.842100 1 C py
156 -2.814342 6 C px 186 -2.821503 8 H s
69 2.758745 3 C px 99 -2.547535 4 C py
Vector 144 Occ=0.000000D+00 E= 3.080733D+00
MO Center= -8.6D-01, 4.3D-01, -9.4D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.765894 2 C s 10 -1.601983 1 C s
126 -1.530499 5 C s 155 1.483752 6 C s
176 -1.279697 7 H s 68 -1.155401 3 C s
206 1.143680 10 H s 22 -1.127727 1 C dyz
97 1.055280 4 C s 186 -0.984763 8 H s
Vector 145 Occ=0.000000D+00 E= 3.106483D+00
MO Center= 1.8D-01, -9.2D-02, 2.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.696776 2 C s 126 4.670099 5 C s
43 -3.395742 2 C s 130 -3.362430 5 C s
97 -2.351866 4 C s 159 2.306665 6 C s
14 2.269163 1 C s 68 -2.182373 3 C s
35 -1.760367 2 C s 122 -1.767345 5 C s
Vector 146 Occ=0.000000D+00 E= 3.137684D+00
MO Center= 5.0D-01, -2.5D-01, 8.8D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.036255 5 C s 39 2.932188 2 C s
97 2.585169 4 C s 68 -2.533335 3 C s
155 1.615871 6 C s 10 -1.579664 1 C s
99 1.436578 4 C py 196 1.427585 9 H s
186 -1.361786 8 H s 69 1.304479 3 C px
Vector 147 Occ=0.000000D+00 E= 3.166394D+00
MO Center= -4.4D-01, 9.9D-02, 1.3D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 -1.784071 5 C dxz 55 1.754340 2 C dxz
171 -1.438536 6 C dxz 154 -1.394858 6 C pz
9 1.296380 1 C pz 28 -1.288356 1 C dyz
144 1.189923 5 C dyz 96 0.983952 4 C pz
84 0.889126 3 C dxz 67 -0.870666 3 C pz
Vector 148 Occ=0.000000D+00 E= 3.167460D+00
MO Center= -5.3D-01, 2.6D-01, -4.6D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.814975 6 C s 68 1.782363 3 C s
10 1.619413 1 C s 97 1.523152 4 C s
174 -0.885042 6 C dzz 29 -0.863213 1 C dzz
196 -0.857291 9 H s 186 -0.827477 8 H s
39 -0.705214 2 C s 19 -0.645658 1 C dxy
Vector 149 Occ=0.000000D+00 E= 3.185074D+00
MO Center= 3.8D-01, -6.9D-02, -1.4D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.412391 2 C dxz 80 -0.953222 3 C dyz
142 0.885186 5 C dxz 107 0.823302 4 C dxz
20 0.640996 1 C dxz 9 0.588482 1 C pz
67 -0.584288 3 C pz 49 -0.566506 2 C dxz
57 -0.531648 2 C dyz 144 -0.519919 5 C dyz
Vector 150 Occ=0.000000D+00 E= 3.232165D+00
MO Center= 4.1D-01, -2.1D-01, -6.2D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.392658 3 C dxz 115 1.321688 4 C dyz
38 1.268081 2 C pz 125 -1.265543 5 C pz
67 -1.097896 3 C pz 96 1.086314 4 C pz
57 -1.075437 2 C dyz 142 -1.037606 5 C dxz
34 -0.717117 2 C pz 121 0.718186 5 C pz
Vector 151 Occ=0.000000D+00 E= 3.245601D+00
MO Center= 4.6D-01, -2.3D-01, 2.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.820266 4 C s 43 -1.254522 2 C s
130 -1.180915 5 C s 68 1.038782 3 C s
39 0.980936 2 C s 35 -0.911792 2 C s
98 -0.820743 4 C px 122 -0.767895 5 C s
123 -0.770030 5 C px 176 -0.749075 7 H s
Vector 152 Occ=0.000000D+00 E= 3.257647D+00
MO Center= 3.8D-01, -1.9D-01, -2.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.245187 2 C s 84 -0.949025 3 C dxz
97 0.926338 4 C s 126 0.909192 5 C s
115 -0.816588 4 C dyz 206 -0.767615 10 H s
35 -0.741340 2 C s 43 -0.723793 2 C s
186 -0.716807 8 H s 130 -0.695462 5 C s
Vector 153 Occ=0.000000D+00 E= 3.276327D+00
MO Center= -2.9D-01, 1.4D-01, -3.5D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 27.853938 2 C s 126 -27.816942 5 C s
10 -17.351706 1 C s 155 17.388619 6 C s
68 -14.303255 3 C s 97 14.262483 4 C s
156 9.162383 6 C px 12 8.792605 1 C py
69 7.697455 3 C px 99 7.637299 4 C py
Vector 154 Occ=0.000000D+00 E= 3.291745D+00
MO Center= 3.1D-01, -1.5D-01, 1.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.520437 3 C s 97 -6.415650 4 C s
99 -4.601379 4 C py 69 -4.330455 3 C px
196 -3.845942 9 H s 186 3.741927 8 H s
126 3.363687 5 C s 39 -3.281921 2 C s
10 -2.743083 1 C s 93 2.658602 4 C s
Vector 155 Occ=0.000000D+00 E= 3.379144D+00
MO Center= 6.2D-01, -2.7D-01, 1.4D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.171757 5 C s 64 -1.818072 3 C s
43 -1.494431 2 C s 130 -1.462322 5 C s
93 -1.423224 4 C s 10 1.280019 1 C s
186 1.265615 8 H s 53 1.237142 2 C dxx
6 -1.177603 1 C s 141 -1.134262 5 C dxy
Vector 156 Occ=0.000000D+00 E= 3.399774D+00
MO Center= -6.0D-02, -9.2D-03, -8.7D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.920956 4 C s 68 6.338565 3 C s
10 4.823303 1 C s 155 -4.166742 6 C s
99 -2.836977 4 C py 39 -2.665352 2 C s
126 2.577577 5 C s 69 -2.480506 3 C px
12 -2.112176 1 C py 93 2.017059 4 C s
Vector 157 Occ=0.000000D+00 E= 3.402839D+00
MO Center= -2.7D-01, 1.2D-01, 1.0D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.940013 1 C s 97 -5.290173 4 C s
68 -5.055369 3 C s 40 4.875252 2 C px
155 4.869604 6 C s 127 4.583193 5 C px
128 -2.372218 5 C py 41 -2.205555 2 C py
11 2.185557 1 C px 98 1.978837 4 C px
Vector 158 Occ=0.000000D+00 E= 3.405127D+00
MO Center= 2.0D-01, -9.9D-02, 2.2D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.822898 3 C s 97 -12.197351 4 C s
155 -9.886162 6 C s 10 9.350501 1 C s
39 -7.944490 2 C s 126 7.804106 5 C s
99 -5.399523 4 C py 69 -5.132208 3 C px
12 -4.417017 1 C py 156 -3.906153 6 C px
Vector 159 Occ=0.000000D+00 E= 3.416723D+00
MO Center= 2.9D-02, 2.7D-02, 1.0D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.352932 3 C s 155 -1.131074 6 C s
51 1.097201 2 C dyz 138 1.030564 5 C dyz
40 -0.875333 2 C px 57 -0.879555 2 C dyz
127 -0.803518 5 C px 144 -0.769304 5 C dyz
171 -0.740892 6 C dxz 10 -0.711311 1 C s
Vector 160 Occ=0.000000D+00 E= 3.444682D+00
MO Center= -7.0D-01, 2.4D-01, 1.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.688813 1 C s 68 -3.426665 3 C s
40 2.761884 2 C px 127 1.517588 5 C px
41 -1.417920 2 C py 153 -1.401896 6 C py
69 1.312995 3 C px 97 -1.216178 4 C s
140 -1.163998 5 C dxx 11 1.060414 1 C px
Vector 161 Occ=0.000000D+00 E= 3.446272D+00
MO Center= -2.1D-01, 1.1D-01, -1.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.945606 6 C dxz 165 -0.841486 6 C dxz
127 0.830255 5 C px 84 -0.809332 3 C dxz
138 0.797121 5 C dyz 28 -0.745298 1 C dyz
144 -0.723603 5 C dyz 78 0.707310 3 C dxz
115 0.697732 4 C dyz 20 -0.674159 1 C dxz
Vector 162 Occ=0.000000D+00 E= 3.458231D+00
MO Center= -1.2D-01, 1.6D-01, 7.9D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.240780 6 C s 10 9.495744 1 C s
97 8.868423 4 C s 68 -7.962994 3 C s
12 -5.026404 1 C py 156 -4.793801 6 C px
127 -4.437347 5 C px 99 4.189487 4 C py
69 4.022960 3 C px 40 3.526577 2 C px
Vector 163 Occ=0.000000D+00 E= 3.528567D+00
MO Center= -2.1D-01, 1.1D-01, -1.8D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.645256 3 C s 97 -8.379098 4 C s
39 -7.446249 2 C s 126 7.000450 5 C s
99 -3.635599 4 C py 69 -3.514121 3 C px
64 -3.256651 3 C s 186 3.251355 8 H s
196 -3.225206 9 H s 93 3.153331 4 C s
Vector 164 Occ=0.000000D+00 E= 3.533891D+00
MO Center= 1.8D-01, -7.7D-02, 6.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.580095 2 C s 10 -1.094541 1 C s
68 -1.090405 3 C s 171 -1.054059 6 C dxz
80 -1.042617 3 C dyz 86 0.925223 3 C dyz
26 0.869584 1 C dxz 20 -0.828886 1 C dxz
107 -0.828085 4 C dxz 113 0.753336 4 C dxz
Vector 165 Occ=0.000000D+00 E= 3.537740D+00
MO Center= 4.6D-01, -2.3D-01, -4.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.669220 2 C s 126 -10.913782 5 C s
68 -10.557395 3 C s 97 10.147816 4 C s
10 -8.787249 1 C s 155 8.480581 6 C s
6 4.339684 1 C s 176 -4.206910 7 H s
151 -4.164365 6 C s 206 4.127353 10 H s
Vector 166 Occ=0.000000D+00 E= 3.550454D+00
MO Center= 9.6D-02, -6.4D-02, -1.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.562132 5 C s 97 -3.577683 4 C s
155 -3.040970 6 C s 43 -2.454171 2 C s
130 -2.078754 5 C s 39 1.709875 2 C s
122 -1.677507 5 C s 35 -1.422144 2 C s
151 1.420590 6 C s 159 1.374117 6 C s
Vector 167 Occ=0.000000D+00 E= 3.601054D+00
MO Center= -2.8D-01, 1.4D-01, -7.9D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.058407 6 C dyz 115 1.006727 4 C dyz
173 -0.910920 6 C dyz 26 -0.875805 1 C dxz
84 0.819395 3 C dxz 20 0.811136 1 C dxz
109 -0.793469 4 C dyz 71 -0.723153 3 C pz
100 0.726040 4 C pz 126 -0.711346 5 C s
Vector 168 Occ=0.000000D+00 E= 3.606839D+00
MO Center= 4.4D-01, -2.2D-01, 6.8D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.168675 1 C s 155 -11.128900 6 C s
126 9.809206 5 C s 39 -9.722264 2 C s
82 -7.906795 3 C dxx 186 7.349344 8 H s
196 -7.306923 9 H s 114 7.002097 4 C dyy
112 -5.939448 4 C dxy 97 -5.881675 4 C s
Vector 169 Occ=0.000000D+00 E= 3.658071D+00
MO Center= -4.2D-01, 2.0D-01, -6.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.641352 1 C dyz 171 1.495552 6 C dxz
144 -1.242741 5 C dyz 115 1.175045 4 C dyz
158 1.175800 6 C pz 13 -1.168198 1 C pz
42 1.158133 2 C pz 129 -1.148720 5 C pz
22 -1.007217 1 C dyz 55 -0.948998 2 C dxz
Vector 170 Occ=0.000000D+00 E= 3.665808D+00
MO Center= 3.3D-01, -1.7D-01, 6.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.866556 2 C s 126 -3.876629 5 C s
97 2.449229 4 C s 68 -2.430096 3 C s
142 1.362677 5 C dxz 55 1.324910 2 C dxz
41 -1.278346 2 C py 10 -1.122462 1 C s
155 1.114223 6 C s 136 -1.097574 5 C dxz
Vector 171 Occ=0.000000D+00 E= 3.692750D+00
MO Center= -2.6D-01, 1.3D-01, -4.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.872267 1 C dyy 169 -6.368564 6 C dxx
206 5.952260 10 H s 176 -5.921702 7 H s
6 5.376888 1 C s 151 -5.391672 6 C s
155 4.730527 6 C s 10 -4.686436 1 C s
170 -4.514753 6 C dxy 39 -3.917198 2 C s
Vector 172 Occ=0.000000D+00 E= 3.702825D+00
MO Center= -7.5D-01, 3.4D-01, -5.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.096744 2 C s 126 -9.818129 5 C s
169 -8.140328 6 C dxx 25 -7.924802 1 C dxy
206 7.439984 10 H s 176 -7.386535 7 H s
27 6.496546 1 C dyy 68 -5.860751 3 C s
97 5.858644 4 C s 10 -4.881283 1 C s
Vector 173 Occ=0.000000D+00 E= 3.720435D+00
MO Center= -1.9D-01, 5.1D-02, 9.1D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.411500 2 C s 130 5.394855 5 C s
140 4.233118 5 C dxx 93 -3.841020 4 C s
54 -3.738277 2 C dxy 53 3.542493 2 C dxx
126 3.096800 5 C s 114 -2.723316 4 C dyy
141 -2.694162 5 C dxy 64 -2.669497 3 C s
Vector 174 Occ=0.000000D+00 E= 3.730647D+00
MO Center= 1.4D-01, -2.6D-02, -9.9D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.821171 6 C s 10 8.412771 1 C s
97 8.313329 4 C s 68 -7.967938 3 C s
82 7.420223 3 C dxx 114 -7.401952 4 C dyy
186 -6.627808 8 H s 196 6.383934 9 H s
40 5.892198 2 C px 83 5.560302 3 C dxy
Vector 175 Occ=0.000000D+00 E= 3.743055D+00
MO Center= 2.8D-01, -1.3D-01, -2.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 -1.899874 5 C dxz 55 1.748680 2 C dxz
84 1.168380 3 C dxz 113 -1.141787 4 C dxz
136 1.101063 5 C dxz 57 -1.087069 2 C dyz
49 -0.996524 2 C dxz 82 -0.806688 3 C dxx
26 0.796813 1 C dxz 71 -0.747166 3 C pz
Vector 176 Occ=0.000000D+00 E= 3.752127D+00
MO Center= 3.3D-01, -1.3D-01, 4.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.134155 3 C s 10 -2.787616 1 C s
25 -2.636808 1 C dxy 176 -2.615755 7 H s
27 2.540572 1 C dyy 53 -2.546167 2 C dxx
141 2.492337 5 C dxy 6 2.126599 1 C s
82 -2.090645 3 C dxx 40 -2.069398 2 C px
Vector 177 Occ=0.000000D+00 E= 3.915071D+00
MO Center= 6.4D-02, -3.4D-02, -2.8D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -4.976516 2 C dxy 141 4.988479 5 C dxy
53 4.678886 2 C dxx 140 -4.566844 5 C dxx
83 4.507394 3 C dxy 170 -3.950076 6 C dxy
196 3.340589 9 H s 186 -3.322930 8 H s
114 -3.089008 4 C dyy 126 -2.953520 5 C s
Vector 178 Occ=0.000000D+00 E= 3.939265D+00
MO Center= -1.5D+00, 7.4D-01, -7.2D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.917642 2 C s 126 -1.924993 5 C s
155 1.199918 6 C s 10 -1.181812 1 C s
68 -0.922717 3 C s 97 0.916027 4 C s
196 0.913065 9 H s 186 -0.905098 8 H s
114 -0.865522 4 C dyy 181 0.780748 7 H pz
Vector 179 Occ=0.000000D+00 E= 3.960925D+00
MO Center= 1.4D+00, -7.2D-01, 1.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.300597 2 C s 126 -1.293922 5 C s
97 1.046494 4 C s 68 -1.032254 3 C s
201 -0.775949 9 H pz 191 -0.771454 8 H pz
194 0.663112 8 H pz 204 0.666251 9 H pz
84 -0.636444 3 C dxz 115 0.617373 4 C dyz
Vector 180 Occ=0.000000D+00 E= 3.992483D+00
MO Center= -9.9D-02, 6.2D-02, 3.4D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.677347 6 C dxz 28 0.631181 1 C dyz
84 -0.614263 3 C dxz 181 0.580184 7 H pz
211 -0.577587 10 H pz 191 -0.556177 8 H pz
201 0.551677 9 H pz 184 -0.544607 7 H pz
115 -0.540837 4 C dyz 214 0.542058 10 H pz
Vector 181 Occ=0.000000D+00 E= 3.999665D+00
MO Center= -1.9D-01, 1.2D-01, 2.4D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.136968 4 C s 155 4.072107 6 C s
10 4.020885 1 C s 68 -3.965688 3 C s
127 2.602460 5 C px 40 2.457089 2 C px
11 1.347592 1 C px 41 -1.281961 2 C py
128 -1.232809 5 C py 98 1.212689 4 C px
Vector 182 Occ=0.000000D+00 E= 4.017094D+00
MO Center= 8.5D-02, -3.9D-02, 8.5D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.625921 8 H pz 201 -0.624430 9 H pz
181 0.591412 7 H pz 211 -0.591903 10 H pz
194 -0.572055 8 H pz 204 0.569818 9 H pz
184 -0.545031 7 H pz 214 0.544912 10 H pz
13 0.476194 1 C pz 71 0.475899 3 C pz
Vector 183 Occ=0.000000D+00 E= 4.021612D+00
MO Center= 5.7D-02, -5.9D-02, -1.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.349327 10 H s 27 5.249769 1 C dyy
176 -5.259727 7 H s 169 -4.579558 6 C dxx
114 4.459670 4 C dyy 196 -4.374382 9 H s
186 4.129603 8 H s 151 -3.756497 6 C s
6 3.721498 1 C s 93 3.713410 4 C s
Vector 184 Occ=0.000000D+00 E= 4.057430D+00
MO Center= 6.4D-01, -3.1D-01, 2.6D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 5.135500 8 H s 196 5.024845 9 H s
114 -3.609704 4 C dyy 82 -3.551034 3 C dxx
83 -2.471198 3 C dxy 95 2.373510 4 C py
126 -2.318772 5 C s 65 -2.275770 3 C px
64 -2.246754 3 C s 39 -2.153160 2 C s
Vector 185 Occ=0.000000D+00 E= 4.079502D+00
MO Center= -7.2D-01, 3.6D-01, -1.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.784246 7 H s 206 4.709360 10 H s
27 -3.082166 1 C dyy 169 -2.980703 6 C dxx
152 2.483054 6 C px 8 -2.318572 1 C py
170 -2.211878 6 C dxy 25 2.104676 1 C dxy
212 1.776128 10 H px 183 -1.583729 7 H py
Vector 186 Occ=0.000000D+00 E= 4.100169D+00
MO Center= 1.3D-01, -4.5D-02, 6.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.407587 3 C s 97 3.304468 4 C s
39 -2.579202 2 C s 126 -2.424397 5 C s
43 2.358591 2 C s 130 2.299758 5 C s
176 2.137890 7 H s 6 -1.962862 1 C s
206 1.969049 10 H s 27 -1.866484 1 C dyy
Vector 187 Occ=0.000000D+00 E= 4.207440D+00
MO Center= -9.2D-01, 4.5D-01, -2.2D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.892181 5 C px 68 3.659941 3 C s
97 -3.677980 4 C s 11 -3.179040 1 C px
157 -3.099880 6 C py 40 -2.803560 2 C px
41 2.780296 2 C py 53 -2.169319 2 C dxx
141 -2.014508 5 C dxy 140 1.785581 5 C dxx
Vector 188 Occ=0.000000D+00 E= 4.224592D+00
MO Center= 9.1D-01, -4.7D-01, 1.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.852374 2 C px 68 -9.550083 3 C s
97 9.584971 4 C s 127 -9.390668 5 C px
10 8.014660 1 C s 155 -8.052952 6 C s
98 -5.534985 4 C px 128 5.258042 5 C py
41 -4.329910 2 C py 11 4.297942 1 C px
Vector 189 Occ=0.000000D+00 E= 4.294481D+00
MO Center= -1.1D-01, 5.1D-02, -2.9D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -2.131767 9 H s 82 2.051459 3 C dxx
123 -1.925943 5 C px 114 1.896911 4 C dyy
169 -1.904727 6 C dxx 112 -1.837445 4 C dxy
186 -1.834114 8 H s 36 -1.818624 2 C px
6 -1.701857 1 C s 151 -1.605921 6 C s
Vector 190 Occ=0.000000D+00 E= 4.304867D+00
MO Center= 1.1D-01, -5.3D-02, 2.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.265475 2 C s 126 -5.252711 5 C s
169 -4.484497 6 C dxx 27 4.285100 1 C dyy
206 4.119690 10 H s 176 -4.092367 7 H s
82 3.971191 3 C dxx 35 -3.939744 2 C s
151 -3.940989 6 C s 122 3.920109 5 C s
Vector 191 Occ=0.000000D+00 E= 4.511227D+00
MO Center= 5.6D-02, -4.3D-02, 1.5D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.359417 5 C s 39 6.318942 2 C s
97 4.460137 4 C s 68 -4.387053 3 C s
155 4.093449 6 C s 10 -4.063504 1 C s
196 -2.338929 9 H s 186 2.279215 8 H s
206 -2.005162 10 H s 95 -1.942890 4 C py
Vector 192 Occ=0.000000D+00 E= 4.642665D+00
MO Center= -1.2D-01, 5.7D-02, -5.5D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.545454 2 C px 131 -4.402786 5 C px
97 2.680009 4 C s 155 -2.669693 6 C s
10 2.615587 1 C s 16 2.595218 1 C py
68 -2.558157 3 C s 103 -2.524179 4 C py
132 2.412951 5 C py 161 2.324282 6 C py
Vector 193 Occ=0.000000D+00 E= 4.644937D+00
MO Center= 1.9D-01, -8.6D-02, 1.5D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.354188 2 C s 130 4.319276 5 C s
68 2.247835 3 C s 97 2.064579 4 C s
39 -1.915591 2 C s 10 1.833307 1 C s
159 -1.800421 6 C s 14 -1.734436 1 C s
126 -1.699166 5 C s 155 1.701588 6 C s
Vector 194 Occ=0.000000D+00 E= 4.892499D+00
MO Center= -9.0D-01, 4.6D-01, -2.8D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.506847 3 C s 97 3.391819 4 C s
40 -2.684887 2 C px 127 -2.677601 5 C px
10 -2.352554 1 C s 155 -2.278155 6 C s
141 -1.553506 5 C dxy 53 1.482374 2 C dxx
169 -1.483757 6 C dxx 41 1.446256 2 C py
Vector 195 Occ=0.000000D+00 E= 4.961349D+00
MO Center= 8.9D-01, -4.5D-01, 1.1D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.666397 5 C dxx 54 -2.317378 2 C dxy
53 2.230836 2 C dxx 122 2.179401 5 C s
65 2.155219 3 C px 35 2.140038 2 C s
64 -2.057514 3 C s 155 2.033109 6 C s
93 -1.919296 4 C s 10 1.894889 1 C s
Vector 196 Occ=0.000000D+00 E= 4.968858D+00
MO Center= 8.4D-03, 3.0D-03, -4.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.434251 6 C dxx 25 3.202118 1 C dxy
123 3.049901 5 C px 36 -2.960206 2 C px
44 2.732528 2 C px 131 -2.736714 5 C px
112 2.467153 4 C dxy 206 -2.439009 10 H s
176 2.382173 7 H s 27 -2.292990 1 C dyy
Vector 197 Occ=0.000000D+00 E= 5.053784D+00
MO Center= 1.2D+00, -6.2D-01, 1.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -4.560657 4 C dyy 82 4.532267 3 C dxx
64 3.693530 3 C s 93 -3.705189 4 C s
186 -3.395923 8 H s 40 -3.373937 2 C px
127 3.358128 5 C px 196 3.358853 9 H s
83 2.428930 3 C dxy 112 2.254698 4 C dxy
Vector 198 Occ=0.000000D+00 E= 5.100096D+00
MO Center= -1.4D+00, 7.2D-01, -7.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.516943 1 C dyy 6 4.366736 1 C s
151 -4.339849 6 C s 169 -4.249945 6 C dxx
176 -3.096380 7 H s 206 3.068723 10 H s
170 -2.142576 6 C dxy 172 -2.042673 6 C dyy
53 -1.961422 2 C dxx 68 -1.859655 3 C s
Vector 199 Occ=0.000000D+00 E= 5.273234D+00
MO Center= 1.2D-01, -5.1D-02, -1.5D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -4.095341 2 C dxy 141 4.060768 5 C dxy
53 3.858966 2 C dxx 140 -3.769468 5 C dxx
83 2.799276 3 C dxy 170 -2.780583 6 C dxy
94 -2.601285 4 C px 126 -2.279442 5 C s
7 -2.263686 1 C px 39 2.228108 2 C s
Vector 200 Occ=0.000000D+00 E= 8.448953D+00
MO Center= -7.5D-02, 3.9D-02, -1.4D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.383356 1 C s 151 3.368261 6 C s
64 3.121260 3 C s 93 3.100566 4 C s
35 3.028626 2 C s 122 3.033074 5 C s
39 2.011950 2 C s 126 1.991467 5 C s
43 -1.815956 2 C s 130 -1.809042 5 C s
Vector 201 Occ=0.000000D+00 E= 8.649966D+00
MO Center= -5.6D-02, 2.9D-02, -1.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.578025 1 C s 64 -3.529383 3 C s
93 -3.534465 4 C s 151 3.546302 6 C s
155 2.787159 6 C s 10 2.769867 1 C s
68 -2.551911 3 C s 97 -2.559371 4 C s
23 -1.637344 1 C dzz 168 -1.629915 6 C dzz
Vector 202 Occ=0.000000D+00 E= 8.732671D+00
MO Center= 2.3D-01, -1.1D-01, 4.4D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.753308 2 C s 126 -4.690168 5 C s
35 3.797266 2 C s 122 -3.761022 5 C s
64 2.837965 3 C s 93 -2.822880 4 C s
151 -1.991209 6 C s 43 -1.975761 2 C s
6 1.935925 1 C s 53 -1.908439 2 C dxx
Vector 203 Occ=0.000000D+00 E= 8.959220D+00
MO Center= -3.9D-01, 1.9D-01, -9.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.645661 6 C s 10 5.552486 1 C s
44 4.325892 2 C px 68 -4.278709 3 C s
97 4.153078 4 C s 131 -4.036310 5 C px
151 -3.672310 6 C s 6 3.603207 1 C s
64 -2.447094 3 C s 93 2.370706 4 C s
Vector 204 Occ=0.000000D+00 E= 8.976640D+00
MO Center= 1.2D-01, -9.3D-02, 8.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.073769 2 C s 130 6.101545 5 C s
126 -5.383955 5 C s 39 -5.094989 2 C s
122 -3.774424 5 C s 35 -3.648494 2 C s
97 3.634495 4 C s 68 3.297604 3 C s
14 -3.253733 1 C s 159 -3.202476 6 C s
Vector 205 Occ=0.000000D+00 E= 9.052861D+00
MO Center= 1.8D-01, -6.4D-02, -1.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.619199 2 C s 126 -7.438954 5 C s
68 -6.350541 3 C s 97 6.246735 4 C s
10 -5.260145 1 C s 155 5.170642 6 C s
64 -2.973702 3 C s 93 2.912536 4 C s
6 -2.573302 1 C s 151 2.512101 6 C s
Vector 206 Occ=0.000000D+00 E= 3.430674D+01
MO Center= -1.9D-02, 5.1D-03, 4.8D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.629537 2 C s 130 4.623505 5 C s
39 -4.052440 2 C s 126 -3.968696 5 C s
35 -3.153417 2 C s 122 -3.167209 5 C s
6 -2.526655 1 C s 151 -2.532678 6 C s
31 2.505829 2 C s 118 2.507798 5 C s
Vector 207 Occ=0.000000D+00 E= 3.500111D+01
MO Center= -9.3D-02, 4.8D-02, -3.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.283525 1 C s 151 3.281421 6 C s
155 3.199771 6 C s 10 3.177163 1 C s
64 -3.186652 3 C s 93 -3.184947 4 C s
97 -2.864658 4 C s 68 -2.841586 3 C s
2 -2.320274 1 C s 147 -2.317078 6 C s
Vector 208 Occ=0.000000D+00 E= 3.622816D+01
MO Center= 5.6D-02, -2.6D-02, -5.2D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.207251 2 C s 126 -4.105004 5 C s
35 3.727817 2 C s 122 -3.676640 5 C s
31 -2.617914 2 C s 43 -2.600606 2 C s
118 2.579037 5 C s 53 -2.553734 2 C dxx
140 2.474033 5 C dxx 130 2.452705 5 C s
Vector 209 Occ=0.000000D+00 E= 3.656427D+01
MO Center= 1.1D-01, -7.1D-02, -1.0D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.745919 2 C s 130 -5.768710 5 C s
126 5.536407 5 C s 39 5.379611 2 C s
68 -4.088877 3 C s 97 -4.109220 4 C s
64 -3.497995 3 C s 93 -3.497347 4 C s
155 -3.228686 6 C s 159 3.157127 6 C s
Vector 210 Occ=0.000000D+00 E= 3.675938D+01
MO Center= -1.8D-01, 9.2D-02, -1.6D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.420819 1 C s 155 -5.372939 6 C s
97 4.482303 4 C s 68 -4.459325 3 C s
6 4.409199 1 C s 151 -4.378117 6 C s
44 4.024223 2 C px 131 -3.835829 5 C px
93 3.700660 4 C s 64 -3.663042 3 C s
Vector 211 Occ=0.000000D+00 E= 3.748998D+01
MO Center= 1.4D-01, -5.3D-02, -1.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.074118 2 C s 126 -6.965689 5 C s
68 -5.189808 3 C s 97 5.103332 4 C s
64 -4.523229 3 C s 93 4.415061 4 C s
10 -4.261414 1 C s 155 4.194490 6 C s
6 -3.937435 1 C s 151 3.838153 6 C s
center of mass
--------------
x = 0.00121276 y = -0.00086298 z = -0.00007428
moments of inertia (a.u.)
------------------
204.167068119165 89.733062636652 0.351581950763
89.733062636652 339.436978037703 1.300444577212
0.351581950763 1.300444577212 543.374189839070
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.091748 -0.045874 -0.045874 0.000000
1 0 1 0 0.055247 0.027623 0.027623 -0.000000
1 0 0 1 0.000659 0.000330 0.000330 0.000000
2 2 0 0 -22.735163 -110.726083 -110.726083 198.717003
2 1 1 0 -1.148588 25.471699 25.471699 -52.091985
2 1 0 1 0.002462 0.101295 0.101295 -0.200128
2 0 2 0 -24.487779 -72.341904 -72.341904 120.196029
2 0 1 1 -0.003646 0.373303 0.373303 -0.750252
2 0 0 2 -27.939927 -14.004870 -14.004870 0.069812
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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=C6H4 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.753528 2.287147 0.028947 -0.033516 -0.081610 0.002241
2 C 0.682574 1.258456 -0.012363 0.026431 -0.054160 -0.000586
3 C 2.875374 0.046178 -0.049722 -0.071868 -0.026306 -0.001485
4 C 1.695278 -2.321535 0.052550 -0.021576 0.073840 0.001275
5 C -0.600739 -1.311836 0.012790 0.058236 0.010488 0.000827
6 C -2.883471 0.030569 -0.033150 0.044695 0.076569 -0.002422
7 H -2.457130 4.215178 0.057897 0.000261 0.001479 -0.000393
8 H 4.831052 0.665460 -0.090200 -0.000420 0.001073 0.000637
9 H 2.382572 -4.254706 0.098621 -0.001148 -0.000294 -0.000570
10 H -4.849429 -0.559801 -0.060626 -0.001095 -0.001078 0.000477
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.08 | 56.64 |
----------------------------------------
| WALL | 0.08 | 56.64 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -230.86833316 0.0D+00 0.07133 0.01713 0.00000 0.00000 447.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39952 -0.00486
2 Stretch 1 6 1.33587 -0.07133
3 Stretch 1 7 1.08619 0.00129
4 Stretch 2 3 1.32605 -0.05324
5 Stretch 2 5 1.52031 -0.05509
6 Stretch 3 4 1.40099 -0.05145
7 Stretch 3 8 1.08576 -0.00009
8 Stretch 4 5 1.32746 -0.05286
9 Stretch 4 9 1.08599 -0.00012
10 Stretch 5 6 1.40157 -0.00448
11 Stretch 6 10 1.08633 0.00135
12 Bend 1 2 3 173.95763 -0.00604
13 Bend 1 2 5 86.35322 -0.00590
14 Bend 1 6 5 93.83360 0.00586
15 Bend 1 6 10 133.31818 -0.00258
16 Bend 2 1 6 93.68215 0.00616
17 Bend 2 1 7 132.94696 -0.00348
18 Bend 2 3 4 92.40845 0.00042
19 Bend 2 3 8 133.49999 -0.00082
20 Bend 2 5 4 87.21410 -0.00072
21 Bend 2 5 6 86.06590 -0.00619
22 Bend 3 2 5 87.60442 -0.00014
23 Bend 3 4 5 92.71664 0.00044
24 Bend 3 4 9 133.95004 0.00040
25 Bend 4 3 8 134.07164 0.00039
26 Bend 4 5 6 173.27994 -0.00691
27 Bend 5 4 9 133.31730 -0.00085
28 Bend 5 6 10 132.83211 -0.00330
29 Bend 6 1 7 133.35828 -0.00271
30 Torsion 1 2 3 4 -1.82009 -0.00079
31 Torsion 1 2 3 8 179.68420 -0.00047
32 Torsion 1 2 5 4 -178.20146 0.00006
33 Torsion 1 2 5 6 1.82657 -0.00000
34 Torsion 1 6 5 2 -1.91403 -0.00167
35 Torsion 1 6 5 4 -2.15328 -0.00092
36 Torsion 2 1 6 5 2.07868 0.00062
37 Torsion 2 1 6 10 -179.28717 -0.00022
38 Torsion 2 3 4 5 1.96380 0.00018
39 Torsion 2 3 4 9 -179.39849 -0.00016
40 Torsion 2 5 4 3 -1.71331 -0.00004
41 Torsion 2 5 4 9 179.63472 0.00026
42 Torsion 2 5 6 10 179.44103 -0.00085
43 Torsion 3 2 1 6 -1.80985 -0.00093
44 Torsion 3 2 1 7 179.38932 -0.00012
45 Torsion 3 2 5 4 1.80971 0.00015
46 Torsion 3 2 5 6 -178.16226 0.00009
47 Torsion 3 4 5 6 -1.47435 -0.00078
48 Torsion 4 3 2 5 -1.71419 -0.00005
49 Torsion 4 5 6 10 179.20179 -0.00010
50 Torsion 5 2 1 6 -1.91587 -0.00168
51 Torsion 5 2 1 7 179.28330 -0.00087
52 Torsion 5 2 3 8 179.79009 0.00028
53 Torsion 5 4 3 8 -179.55494 -0.00018
54 Torsion 5 6 1 7 -179.12859 -0.00020
55 Torsion 6 5 4 9 179.87368 -0.00048
56 Torsion 7 1 6 10 -0.49444 -0.00105
57 Torsion 8 3 4 9 -0.91723 -0.00051
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03879E-06
Largest S eigenvalue : 8.69940E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.04D-06 1.96D-06 8.70D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 447.5
Time prior to 1st pass: 447.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230738
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.8800524822 -4.21D+02 1.12D-03 5.74D-02 467.9
d= 0,ls=0.0,diis 2 -230.8848053754 -4.75D-03 6.59D-04 8.40D-03 488.3
d= 0,ls=0.0,diis 3 -230.8834343804 1.37D-03 4.31D-04 1.78D-02 508.6
d= 0,ls=0.0,diis 4 -230.8854949181 -2.06D-03 1.25D-04 2.62D-03 528.9
d= 0,ls=0.0,diis 5 -230.8858651997 -3.70D-04 2.87D-05 5.01D-05 549.3
d= 0,ls=0.0,diis 6 -230.8858704350 -5.24D-06 9.96D-06 1.70D-05 569.6
d= 0,ls=0.0,diis 7 -230.8858725672 -2.13D-06 2.85D-06 3.34D-07 590.0
d= 0,ls=0.0,diis 8 -230.8858726326 -6.54D-08 7.90D-07 2.49D-08 610.4
Total DFT energy = -230.885872632570
One electron energy = -686.232920700575
Coulomb energy = 298.928458023631
Exchange-Corr. energy = -33.961985905126
Nuclear repulsion energy = 190.380575949501
Numeric. integr. density = 40.000013282071
Total iterative time = 162.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.021384D+01
MO Center= -1.4D+00, 2.8D-01, -6.2D-03, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.496849 6 C s 147 0.398161 6 C s
1 0.269271 1 C s 2 0.215996 1 C s
151 0.039845 6 C s 155 0.039575 6 C s
Vector 2 Occ=2.000000D+00 E=-1.021331D+01
MO Center= -1.1D+00, 9.7D-01, 4.1D-03, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.496937 1 C s 2 0.397903 1 C s
146 -0.269441 6 C s 147 -0.215536 6 C s
6 0.045226 1 C s 10 0.045355 1 C s
155 -0.028382 6 C s 151 -0.027839 6 C s
Vector 3 Occ=2.000000D+00 E=-1.021143D+01
MO Center= 1.0D+00, -1.1D+00, 1.5D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.517391 4 C s 89 0.414586 4 C s
59 0.227314 3 C s 60 0.182390 3 C s
93 0.042258 4 C s 97 0.041750 4 C s
Vector 4 Occ=2.000000D+00 E=-1.021099D+01
MO Center= 1.5D+00, -1.7D-01, -1.3D-02, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.517454 3 C s 60 0.414367 3 C s
88 -0.227471 4 C s 89 -0.181912 4 C s
64 0.046284 3 C s 68 0.045895 3 C s
Vector 5 Occ=2.000000D+00 E=-1.019069D+01
MO Center= 3.3D-01, 6.4D-01, -5.7D-03, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552270 2 C s 31 0.442557 2 C s
117 0.119364 5 C s 118 0.096092 5 C s
39 0.056844 2 C s 43 -0.048789 2 C s
35 0.037184 2 C s 130 -0.034114 5 C s
Vector 6 Occ=2.000000D+00 E=-1.019037D+01
MO Center= -3.1D-01, -6.5D-01, 5.9D-03, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.552312 5 C s 118 0.442394 5 C s
30 -0.119524 2 C s 31 -0.095298 2 C s
126 0.053724 5 C s 122 0.039444 5 C s
130 -0.037958 5 C s
Vector 7 Occ=2.000000D+00 E=-9.282869D-01
MO Center= -1.7D-02, 9.0D-03, -3.0D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.247626 2 C s 122 0.246779 5 C s
6 0.181099 1 C s 151 0.181350 6 C s
64 0.175409 3 C s 93 0.175637 4 C s
31 -0.093821 2 C s 118 -0.093563 5 C s
2 -0.065859 1 C s 147 -0.065854 6 C s
Vector 8 Occ=2.000000D+00 E=-8.133328D-01
MO Center= -2.8D-02, 1.6D-02, -7.7D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.242240 1 C s 151 0.242400 6 C s
64 -0.238086 3 C s 93 -0.238358 4 C s
36 -0.102081 2 C px 123 -0.102377 5 C px
10 0.091521 1 C s 155 0.090315 6 C s
2 -0.089146 1 C s 147 -0.089065 6 C s
Vector 9 Occ=2.000000D+00 E=-6.744269D-01
MO Center= 8.5D-02, -4.1D-02, 1.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.270014 2 C s 122 -0.270956 5 C s
64 0.188202 3 C s 93 -0.187429 4 C s
6 0.166027 1 C s 151 -0.165491 6 C s
68 0.105190 3 C s 97 -0.104806 4 C s
10 0.098935 1 C s 155 -0.098641 6 C s
Vector 10 Occ=2.000000D+00 E=-6.069728D-01
MO Center= -1.3D-01, 6.5D-02, 8.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.241190 1 C s 151 -0.241608 6 C s
64 -0.223891 3 C s 93 0.224059 4 C s
123 0.108052 5 C px 36 -0.106313 2 C px
10 0.101231 1 C s 155 -0.101488 6 C s
68 -0.093225 3 C s 97 0.093366 4 C s
Vector 11 Occ=2.000000D+00 E=-6.003774D-01
MO Center= -6.3D-02, 3.1D-02, 1.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.169858 2 C s 64 0.169242 3 C s
93 0.169856 4 C s 122 -0.168347 5 C s
6 0.163555 1 C s 151 0.163748 6 C s
176 0.103932 7 H s 206 0.104403 10 H s
196 0.098520 9 H s 186 0.097973 8 H s
Vector 12 Occ=2.000000D+00 E=-5.209840D-01
MO Center= 8.2D-02, -3.6D-02, 2.6D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.144431 3 C px 152 0.139689 6 C px
186 0.135726 8 H s 196 0.136108 9 H s
176 -0.128104 7 H s 206 -0.128401 10 H s
61 0.110291 3 C px 148 0.106038 6 C px
95 -0.104585 4 C py 8 -0.103116 1 C py
Vector 13 Occ=2.000000D+00 E=-4.679605D-01
MO Center= -9.1D-02, 6.4D-02, -3.4D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.182754 5 C s 153 -0.169741 6 C py
35 0.157972 2 C s 66 0.151267 3 C py
8 0.147043 1 C py 95 -0.124773 4 C py
149 -0.124150 6 C py 62 0.109978 3 C py
4 0.107554 1 C py 7 0.100762 1 C px
Vector 14 Occ=2.000000D+00 E=-4.659628D-01
MO Center= 1.2D-01, -7.2D-02, 3.6D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.251091 2 C s 122 -0.234211 5 C s
65 -0.134735 3 C px 152 -0.127128 6 C px
64 -0.113723 3 C s 95 -0.109495 4 C py
93 0.107467 4 C s 196 0.107170 9 H s
6 -0.104024 1 C s 206 0.101662 10 H s
Vector 15 Occ=2.000000D+00 E=-4.088849D-01
MO Center= -2.1D-02, 1.2D-02, -2.2D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.181589 2 C pz 125 0.181011 5 C pz
9 0.144729 1 C pz 154 0.144629 6 C pz
67 0.140307 3 C pz 96 0.140225 4 C pz
34 0.116914 2 C pz 121 0.116536 5 C pz
42 0.101966 2 C pz 129 0.101766 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.009478D-01
MO Center= -9.0D-02, 2.7D-02, 4.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.191837 5 C px 36 -0.156749 2 C px
152 -0.151788 6 C px 65 0.150924 3 C px
94 -0.149810 4 C px 119 0.129581 5 C px
8 -0.113921 1 C py 7 0.110352 1 C px
127 0.108479 5 C px 148 -0.108453 6 C px
Vector 17 Occ=2.000000D+00 E=-3.991679D-01
MO Center= 6.9D-02, -1.8D-02, -2.7D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.211995 3 C py 153 0.185945 6 C py
7 -0.162407 1 C px 62 0.148428 3 C py
95 -0.145764 4 C py 36 0.140588 2 C px
94 -0.138598 4 C px 149 0.130605 6 C py
8 -0.117620 1 C py 3 -0.114555 1 C px
Vector 18 Occ=2.000000D+00 E=-2.818646D-01
MO Center= -4.0D-02, 2.1D-02, -3.7D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.201394 1 C pz 154 0.201401 6 C pz
67 -0.194038 3 C pz 96 -0.194193 4 C pz
13 0.163725 1 C pz 158 0.163713 6 C pz
71 -0.157147 3 C pz 100 -0.157265 4 C pz
5 0.134387 1 C pz 150 0.134359 6 C pz
Vector 19 Occ=2.000000D+00 E=-2.495561D-01
MO Center= 4.3D-02, -2.7D-02, 2.6D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.241056 2 C py 124 -0.239113 5 C py
41 0.195852 2 C py 128 -0.194251 5 C py
33 0.160804 2 C py 120 -0.159531 5 C py
97 0.148543 4 C s 68 0.147221 3 C s
155 0.142195 6 C s 10 0.140676 1 C s
Vector 20 Occ=2.000000D+00 E=-2.154119D-01
MO Center= 6.1D-02, -3.2D-02, 2.2D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.222204 2 C pz 125 -0.222714 5 C pz
42 0.193654 2 C pz 129 -0.194178 5 C pz
71 0.156127 3 C pz 100 -0.156027 4 C pz
67 0.155192 3 C pz 96 -0.155093 4 C pz
34 0.145105 2 C pz 121 -0.145419 5 C pz
Vector 21 Occ=0.000000D+00 E=-4.449284D-02
MO Center= -8.2D-02, 4.2D-02, -5.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.341397 1 C pz 162 -0.341595 6 C pz
75 -0.313543 3 C pz 104 0.312995 4 C pz
13 0.294951 1 C pz 158 -0.295222 6 C pz
71 -0.275086 3 C pz 100 0.274749 4 C pz
9 0.215148 1 C pz 154 -0.215361 6 C pz
Vector 22 Occ=0.000000D+00 E=-3.381263D-02
MO Center= 6.6D-02, -3.3D-02, -3.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.402185 2 C pz 133 0.398249 5 C pz
42 0.313429 2 C pz 129 0.312817 5 C pz
75 -0.287517 3 C pz 104 -0.286691 4 C pz
17 -0.270899 1 C pz 162 -0.268871 6 C pz
38 0.229042 2 C pz 125 0.228577 5 C pz
Vector 23 Occ=0.000000D+00 E=-2.150001D-03
MO Center= -2.9D-01, 1.2D-01, 2.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.153397 2 C s 130 5.144040 5 C s
208 -2.275568 10 H s 178 -2.256140 7 H s
198 -2.081328 9 H s 188 -2.062109 8 H s
16 2.007482 1 C py 160 -2.010067 6 C px
103 -1.902400 4 C py 73 1.837926 3 C px
Vector 24 Occ=0.000000D+00 E= 3.207908D-03
MO Center= -3.9D-03, 3.9D-02, 4.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.963633 7 H s 188 1.937202 8 H s
208 -1.929747 10 H s 198 -1.907204 9 H s
73 -1.274798 3 C px 160 -1.255144 6 C px
15 0.959288 1 C px 159 0.927881 6 C s
14 -0.910214 1 C s 102 0.902957 4 C px
Vector 25 Occ=0.000000D+00 E= 8.090985D-03
MO Center= 2.3D-01, -1.1D-01, 1.9D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.245150 8 H s 198 2.243769 9 H s
178 -1.980468 7 H s 208 -1.980851 10 H s
73 -1.308678 3 C px 103 1.285081 4 C py
160 -1.022861 6 C px 16 1.008522 1 C py
131 -0.722984 5 C px 44 -0.647519 2 C px
Vector 26 Occ=0.000000D+00 E= 2.947280D-02
MO Center= 6.0D-03, -3.4D-03, 1.3D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.267547 7 H s 188 4.263623 8 H s
198 -4.269956 9 H s 208 4.273716 10 H s
103 -4.133654 4 C py 16 4.108456 1 C py
44 3.944075 2 C px 131 -3.841383 5 C px
73 -3.287887 3 C px 160 3.296992 6 C px
Vector 27 Occ=0.000000D+00 E= 5.515521D-02
MO Center= 8.0D-03, 6.4D-02, 5.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.757671 2 C s 130 15.394698 5 C s
159 -7.814775 6 C s 14 -7.573789 1 C s
101 -6.687329 4 C s 72 -6.461653 3 C s
160 -3.167969 6 C px 73 2.733185 3 C px
15 -2.579634 1 C px 102 2.275986 4 C px
Vector 28 Occ=0.000000D+00 E= 5.659829D-02
MO Center= 4.0D-03, -8.5D-02, 4.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.460744 5 C s 178 -3.336469 7 H s
188 -3.345178 8 H s 198 3.312108 9 H s
208 3.299033 10 H s 43 -3.161174 2 C s
16 2.890446 1 C py 103 2.808568 4 C py
14 -2.547930 1 C s 72 -2.543805 3 C s
Vector 29 Occ=0.000000D+00 E= 5.914884D-02
MO Center= -1.2D-01, 7.1D-02, -3.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.581863 2 C px 131 -0.530922 5 C px
17 0.525668 1 C pz 16 0.504793 1 C py
162 0.496623 6 C pz 75 0.485071 3 C pz
161 0.461731 6 C py 104 0.457251 4 C pz
208 0.373265 10 H s 178 -0.370301 7 H s
Vector 30 Occ=0.000000D+00 E= 6.625208D-02
MO Center= -6.7D-02, 3.3D-02, -1.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.400303 1 C s 159 1.402699 6 C s
72 1.311859 3 C s 101 1.314398 4 C s
10 -0.890423 1 C s 155 -0.892749 6 C s
68 -0.843118 3 C s 97 -0.846099 4 C s
178 -0.796769 7 H s 208 -0.798120 10 H s
Vector 31 Occ=0.000000D+00 E= 8.301221D-02
MO Center= 3.9D-02, -2.6D-02, -1.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.061240 4 C pz 17 2.050220 1 C pz
75 2.056049 3 C pz 162 -2.052960 6 C pz
46 -1.660906 2 C pz 133 1.662625 5 C pz
42 -0.233169 2 C pz 129 0.233763 5 C pz
38 -0.131339 2 C pz 125 0.131367 5 C pz
Vector 32 Occ=0.000000D+00 E= 8.542355D-02
MO Center= 6.2D-02, -2.8D-02, -9.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.661654 3 C pz 17 0.657014 1 C pz
162 0.659793 6 C pz 104 -0.655179 4 C pz
161 -0.221573 6 C py 71 0.218752 3 C pz
100 0.218374 4 C pz 131 0.209934 5 C px
13 -0.196085 1 C pz 158 -0.196008 6 C pz
Vector 33 Occ=0.000000D+00 E= 9.688236D-02
MO Center= 3.6D-02, -1.7D-02, 5.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.800592 7 H s 208 1.791547 10 H s
15 1.574192 1 C px 160 1.517253 6 C px
188 -1.455934 8 H s 198 -1.449639 9 H s
102 1.376573 4 C px 73 1.054746 3 C px
74 -0.932957 3 C py 130 -0.870967 5 C s
Vector 34 Occ=0.000000D+00 E= 1.067419D-01
MO Center= -1.4D-01, 7.4D-02, -4.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.395301 5 C s 43 17.186266 2 C s
160 -5.566274 6 C px 16 5.334971 1 C py
73 5.095623 3 C px 103 -4.917582 4 C py
178 -4.338646 7 H s 208 -4.347279 10 H s
14 -4.198934 1 C s 188 -4.177190 8 H s
Vector 35 Occ=0.000000D+00 E= 1.189040D-01
MO Center= 1.6D-01, -6.3D-02, 2.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -5.905508 1 C px 159 -5.782936 6 C s
43 5.745827 2 C s 161 -5.765983 6 C py
14 5.716386 1 C s 130 -5.297674 5 C s
73 4.537163 3 C px 131 4.340530 5 C px
198 4.205465 9 H s 188 -4.179723 8 H s
Vector 36 Occ=0.000000D+00 E= 1.195221D-01
MO Center= 2.3D-01, -8.9D-02, -1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.729782 3 C px 188 -3.561630 8 H s
103 -3.440822 4 C py 198 -3.346493 9 H s
208 2.793933 10 H s 178 2.763636 7 H s
160 2.742929 6 C px 16 -2.727790 1 C py
43 1.648911 2 C s 130 1.412206 5 C s
Vector 37 Occ=0.000000D+00 E= 1.223831D-01
MO Center= -3.9D-01, 1.9D-01, 1.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.922088 2 C px 131 -15.114229 5 C px
16 12.231462 1 C py 103 -11.916208 4 C py
74 -11.266732 3 C py 161 9.896350 6 C py
132 8.579015 5 C py 178 -8.304052 7 H s
208 8.314024 10 H s 160 7.898215 6 C px
Vector 38 Occ=0.000000D+00 E= 1.331276D-01
MO Center= -2.1D-01, 1.1D-01, 6.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.186072 7 H s 208 -2.155803 10 H s
17 2.038765 1 C pz 162 -2.040324 6 C pz
16 1.705908 1 C py 160 -1.512647 6 C px
75 -1.456675 3 C pz 104 1.453280 4 C pz
44 -1.399962 2 C px 188 1.390624 8 H s
Vector 39 Occ=0.000000D+00 E= 1.331965D-01
MO Center= -1.7D-01, 9.2D-02, 4.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.783770 7 H s 208 2.775520 10 H s
188 -2.357570 8 H s 198 -2.336095 9 H s
16 -1.987420 1 C py 44 1.861137 2 C px
160 1.830513 6 C px 75 -1.547915 3 C pz
104 1.553358 4 C pz 131 1.508616 5 C px
Vector 40 Occ=0.000000D+00 E= 1.403392D-01
MO Center= 1.7D-01, -1.1D-01, 2.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.524705 2 C py 132 -5.335254 5 C py
103 5.233567 4 C py 16 -4.758670 1 C py
43 -4.532666 2 C s 130 -4.376196 5 C s
73 -3.905323 3 C px 160 3.709995 6 C px
198 3.372983 9 H s 74 -3.349857 3 C py
Vector 41 Occ=0.000000D+00 E= 1.412132D-01
MO Center= 6.9D-03, -7.4D-02, 4.6D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -3.709501 5 C pz 46 3.469614 2 C pz
162 1.664027 6 C pz 104 1.654489 4 C pz
17 -1.540429 1 C pz 75 -1.525273 3 C pz
188 0.957079 8 H s 45 0.858657 2 C py
198 0.842712 9 H s 103 0.814487 4 C py
Vector 42 Occ=0.000000D+00 E= 1.421505D-01
MO Center= 8.6D-02, 2.6D-02, -9.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.869077 2 C pz 133 2.535496 5 C pz
73 1.548713 3 C px 75 -1.518694 3 C pz
17 -1.462378 1 C pz 104 -1.382976 4 C pz
160 -1.325110 6 C px 162 -1.317946 6 C pz
198 1.277000 9 H s 188 -1.221481 8 H s
Vector 43 Occ=0.000000D+00 E= 1.454980D-01
MO Center= 2.9D-01, -1.5D-01, 2.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.658681 3 C px 15 6.142011 1 C px
102 -5.680661 4 C px 160 -4.849487 6 C px
188 -4.781718 8 H s 198 4.782930 9 H s
103 4.063536 4 C py 161 4.025458 6 C py
178 2.579382 7 H s 208 -2.588734 10 H s
Vector 44 Occ=0.000000D+00 E= 1.504821D-01
MO Center= -4.5D-02, 1.1D-02, -2.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.494897 2 C s 130 -14.185336 5 C s
101 -9.690171 4 C s 72 9.573035 3 C s
159 -9.118631 6 C s 14 8.986284 1 C s
16 -7.578433 1 C py 103 -6.770150 4 C py
74 -6.582424 3 C py 160 -5.475229 6 C px
Vector 45 Occ=0.000000D+00 E= 1.571073D-01
MO Center= -3.5D-03, -3.8D-03, -1.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.736422 5 C s 43 8.516775 2 C s
14 7.688456 1 C s 159 -7.578919 6 C s
72 6.954537 3 C s 101 -6.859391 4 C s
132 -3.963875 5 C py 45 -3.305387 2 C py
44 -2.549990 2 C px 208 1.932432 10 H s
Vector 46 Occ=0.000000D+00 E= 1.851860D-01
MO Center= -7.1D-02, 3.5D-02, 4.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.920998 5 C s 43 11.694219 2 C s
14 -5.340165 1 C s 159 -5.217670 6 C s
72 -4.500731 3 C s 101 -4.360240 4 C s
45 3.540454 2 C py 132 -3.293047 5 C py
161 2.970662 6 C py 15 -2.817331 1 C px
Vector 47 Occ=0.000000D+00 E= 1.965281D-01
MO Center= 2.2D-02, -1.3D-02, 1.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.678052 2 C pz 133 -7.670491 5 C pz
17 -4.608689 1 C pz 75 -4.595733 3 C pz
104 4.591230 4 C pz 162 4.602883 6 C pz
42 -0.707442 2 C pz 129 0.706700 5 C pz
71 0.432309 3 C pz 100 -0.432442 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.033421D-01
MO Center= -3.7D-02, 2.3D-02, -3.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.015708 2 C s 130 47.842753 5 C s
159 -24.716580 6 C s 14 -24.503110 1 C s
101 -21.207987 4 C s 72 -21.081764 3 C s
160 -7.956142 6 C px 73 7.218199 3 C px
15 -5.980608 1 C px 16 5.469007 1 C py
Vector 49 Occ=0.000000D+00 E= 2.099121D-01
MO Center= 6.0D-02, -3.3D-02, 2.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 21.527793 2 C px 131 -18.993442 5 C px
74 -12.725478 3 C py 132 12.663000 5 C py
161 9.576119 6 C py 102 -9.319482 4 C px
103 -8.845647 4 C py 14 -8.655132 1 C s
159 8.609451 6 C s 16 7.753745 1 C py
Vector 50 Occ=0.000000D+00 E= 2.130166D-01
MO Center= -1.3D-01, 6.8D-02, -4.5D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 19.843434 2 C py 161 -18.033745 6 C py
15 -17.449521 1 C px 132 15.451333 5 C py
102 -13.953778 4 C px 74 -13.242564 3 C py
131 12.954825 5 C px 130 -8.692847 5 C s
43 8.294851 2 C s 16 -6.835840 1 C py
Vector 51 Occ=0.000000D+00 E= 2.509427D-01
MO Center= -1.5D-01, 9.1D-02, -2.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.204097 1 C py 160 -5.915108 6 C px
73 -5.669419 3 C px 103 5.516559 4 C py
178 -4.757628 7 H s 208 -4.660309 10 H s
188 4.386519 8 H s 198 4.323576 9 H s
10 3.346770 1 C s 155 3.330077 6 C s
Vector 52 Occ=0.000000D+00 E= 2.628381D-01
MO Center= 5.5D-01, -2.8D-01, -5.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.004813 2 C px 74 -12.869702 3 C py
131 -12.059456 5 C px 132 10.898614 5 C py
103 -10.483487 4 C py 16 9.437991 1 C py
102 -8.203704 4 C px 160 7.736252 6 C px
72 6.349012 3 C s 101 -6.286299 4 C s
Vector 53 Occ=0.000000D+00 E= 2.698689D-01
MO Center= -2.1D-01, 9.6D-02, 8.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.762964 5 C px 73 7.517704 3 C px
161 -7.518039 6 C py 15 -7.430406 1 C px
45 7.317954 2 C py 103 7.236150 4 C py
198 5.349550 9 H s 188 -5.276579 8 H s
44 -4.919843 2 C px 14 3.509578 1 C s
Vector 54 Occ=0.000000D+00 E= 2.714198D-01
MO Center= 1.7D-01, -5.1D-02, -1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.749071 2 C s 130 13.757077 5 C s
103 -8.345641 4 C py 16 7.997364 1 C py
73 7.324183 3 C px 160 -6.804650 6 C px
132 6.665771 5 C py 45 -6.390466 2 C py
188 -4.538631 8 H s 198 -4.451983 9 H s
Vector 55 Occ=0.000000D+00 E= 2.931152D-01
MO Center= -4.7D-01, 2.2D-01, -2.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.222573 2 C s 130 -14.112724 5 C s
16 -11.669298 1 C py 161 -9.954580 6 C py
14 8.616830 1 C s 159 -8.621458 6 C s
103 -8.532124 4 C py 160 -7.203624 6 C px
72 7.065744 3 C s 101 -7.075289 4 C s
Vector 56 Occ=0.000000D+00 E= 3.230076D-01
MO Center= 7.4D-02, -3.7D-02, -4.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.576952 2 C px 131 -22.216572 5 C px
103 -16.282542 4 C py 16 15.856772 1 C py
73 -12.555566 3 C px 160 12.204795 6 C px
132 11.564496 5 C py 45 -10.793761 2 C py
74 -10.275728 3 C py 161 10.269337 6 C py
Vector 57 Occ=0.000000D+00 E= 3.377140D-01
MO Center= 1.5D-01, -8.7D-02, 3.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.449711 3 C s 97 -6.365996 4 C s
10 6.114313 1 C s 155 6.017334 6 C s
40 5.142449 2 C px 127 5.039687 5 C px
98 2.924676 4 C px 11 2.701688 1 C px
69 2.643581 3 C px 128 -2.547812 5 C py
Vector 58 Occ=0.000000D+00 E= 4.024833D-01
MO Center= -2.2D-01, 1.1D-01, 8.6D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.359723 2 C s 130 15.307524 5 C s
16 5.324763 1 C py 160 -5.157544 6 C px
103 -5.032974 4 C py 132 4.982105 5 C py
73 4.693186 3 C px 45 -4.603293 2 C py
10 -3.424562 1 C s 155 -3.377484 6 C s
Vector 59 Occ=0.000000D+00 E= 4.180282D-01
MO Center= -5.4D-03, 1.1D-02, 6.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.863070 2 C s 130 3.849235 5 C s
68 -3.539500 3 C s 97 -3.429870 4 C s
73 3.155331 3 C px 103 -3.034854 4 C py
188 -2.892767 8 H s 198 -2.883293 9 H s
10 2.859004 1 C s 155 2.742156 6 C s
Vector 60 Occ=0.000000D+00 E= 4.266597D-01
MO Center= 1.1D-01, -5.2D-02, 2.8D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.717714 2 C s 130 21.538771 5 C s
159 -10.134030 6 C s 14 -9.977946 1 C s
101 -8.868486 4 C s 72 -8.734799 3 C s
160 -4.274000 6 C px 16 3.681863 1 C py
73 3.323049 3 C px 103 -3.027056 4 C py
Vector 61 Occ=0.000000D+00 E= 4.423922D-01
MO Center= 1.5D-01, -7.4D-02, 2.2D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.299194 3 C s 97 -6.319653 4 C s
10 5.391468 1 C s 155 -5.406798 6 C s
69 -3.976418 3 C px 99 -3.644431 4 C py
12 -3.472103 1 C py 156 -3.466796 6 C px
187 3.370152 8 H s 197 -3.363496 9 H s
Vector 62 Occ=0.000000D+00 E= 4.827031D-01
MO Center= -1.8D-01, 9.5D-02, 1.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.032158 6 C s 10 10.966162 1 C s
97 9.780896 4 C s 68 -9.700479 3 C s
40 5.717154 2 C px 127 -5.648396 5 C px
156 -4.394326 6 C px 69 3.973185 3 C px
12 -3.313601 1 C py 160 -3.223282 6 C px
Vector 63 Occ=0.000000D+00 E= 4.879840D-01
MO Center= -1.8D-01, 9.3D-02, -6.9D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.073607 6 C s 10 7.021336 1 C s
97 6.193439 4 C s 68 -6.147889 3 C s
40 3.435926 2 C px 127 -3.436018 5 C px
156 -2.699051 6 C px 160 -2.517836 6 C px
69 2.440924 3 C px 73 2.366497 3 C px
Vector 64 Occ=0.000000D+00 E= 5.072866D-01
MO Center= 1.1D-01, -4.9D-02, 9.5D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.681684 2 C s 126 -3.693809 5 C s
130 1.356323 5 C s 43 -1.324140 2 C s
160 1.200556 6 C px 155 1.130453 6 C s
73 1.117178 3 C px 10 -1.100746 1 C s
68 -1.078539 3 C s 97 1.066111 4 C s
Vector 65 Occ=0.000000D+00 E= 5.187469D-01
MO Center= -8.5D-02, -1.6D-01, 4.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.807684 5 C s 14 5.317757 1 C s
72 5.149551 3 C s 130 -3.951331 5 C s
160 -3.881081 6 C px 103 -3.594816 4 C py
198 -3.415899 9 H s 208 -3.427650 10 H s
207 -2.862548 10 H s 197 -2.833365 9 H s
Vector 66 Occ=0.000000D+00 E= 5.189278D-01
MO Center= 4.9D-02, 1.7D-01, -5.0D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.906031 2 C s 126 -8.930140 5 C s
73 5.704044 3 C px 43 -5.388502 2 C s
16 4.811959 1 C py 101 4.620331 4 C s
159 4.600662 6 C s 160 4.445097 6 C px
130 3.882386 5 C s 178 -3.815702 7 H s
Vector 67 Occ=0.000000D+00 E= 5.328058D-01
MO Center= 1.3D-01, -5.6D-02, -1.9D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.252205 4 C s 68 9.201976 3 C s
10 7.727643 1 C s 155 -7.710777 6 C s
43 -7.177079 2 C s 130 7.136815 5 C s
101 5.751266 4 C s 72 -5.679268 3 C s
39 5.257779 2 C s 159 5.226140 6 C s
Vector 68 Occ=0.000000D+00 E= 5.363630D-01
MO Center= -1.4D-02, -1.1D-02, -1.7D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.645605 6 C s 10 5.606329 1 C s
68 -5.603347 3 C s 97 -5.624896 4 C s
16 4.197232 1 C py 160 -4.135789 6 C px
103 4.083434 4 C py 73 -4.016762 3 C px
208 -2.980914 10 H s 178 -2.912873 7 H s
Vector 69 Occ=0.000000D+00 E= 5.512888D-01
MO Center= 8.5D-02, -3.7D-02, 6.6D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.929950 3 C pz 100 -0.922145 4 C pz
13 0.877911 1 C pz 158 -0.871957 6 C pz
97 -0.762088 4 C s 155 0.748878 6 C s
68 -0.738964 3 C s 10 0.730779 1 C s
46 -0.547630 2 C pz 133 0.544144 5 C pz
Vector 70 Occ=0.000000D+00 E= 5.581253D-01
MO Center= 8.0D-02, -4.5D-02, 2.9D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.434897 4 C pz 158 0.426428 6 C pz
13 0.422277 1 C pz 71 0.415693 3 C pz
57 -0.373215 2 C dyz 144 0.368572 5 C dyz
96 -0.322929 4 C pz 67 -0.314991 3 C pz
154 -0.316372 6 C pz 9 -0.312400 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.652231D-01
MO Center= -1.1D-01, 5.4D-02, -2.2D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.330656 1 C pz 158 -1.336716 6 C pz
17 -1.238840 1 C pz 162 1.240940 6 C pz
71 -1.230113 3 C pz 100 1.229870 4 C pz
75 1.141375 3 C pz 104 -1.142245 4 C pz
55 0.660739 2 C dxz 142 -0.654120 5 C dxz
Vector 72 Occ=0.000000D+00 E= 5.883271D-01
MO Center= -1.5D-01, 8.7D-02, 3.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.960890 1 C s 155 3.466552 6 C s
68 -3.060936 3 C s 97 -3.027729 4 C s
177 -3.024799 7 H s 207 -2.917350 10 H s
197 2.651931 9 H s 187 2.609438 8 H s
16 2.107513 1 C py 156 -2.091741 6 C px
Vector 73 Occ=0.000000D+00 E= 5.923743D-01
MO Center= -1.5D-01, 7.9D-02, -1.9D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.607700 5 C s 39 9.515055 2 C s
155 8.024894 6 C s 10 -7.873515 1 C s
68 -6.240188 3 C s 97 6.103419 4 C s
43 2.793396 2 C s 130 -2.691571 5 C s
41 -2.656331 2 C py 122 2.647207 5 C s
Vector 74 Occ=0.000000D+00 E= 5.999016D-01
MO Center= -1.6D-01, 8.3D-02, -8.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.794434 1 C s 155 -3.793986 6 C s
126 3.251526 5 C s 39 -3.153923 2 C s
161 2.255585 6 C py 131 -2.217851 5 C px
43 -1.970501 2 C s 130 1.895355 5 C s
97 -1.870103 4 C s 16 1.857056 1 C py
Vector 75 Occ=0.000000D+00 E= 6.062401D-01
MO Center= 3.3D-01, -1.6D-01, 1.9D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.401300 2 C px 131 -10.222048 5 C px
74 -7.939841 3 C py 97 6.914285 4 C s
68 -6.813984 3 C s 132 6.583175 5 C py
161 6.565195 6 C py 103 -5.755893 4 C py
102 -5.632331 4 C px 155 -5.533830 6 C s
Vector 76 Occ=0.000000D+00 E= 6.077836D-01
MO Center= -1.3D-01, 4.8D-02, 1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.326587 2 C s 126 12.256551 5 C s
130 -8.712995 5 C s 43 -8.512910 2 C s
14 6.628251 1 C s 159 6.533670 6 C s
72 5.885298 3 C s 101 5.740061 4 C s
10 -3.764562 1 C s 45 -3.646550 2 C py
Vector 77 Occ=0.000000D+00 E= 6.138245D-01
MO Center= 8.4D-02, -4.0D-02, -9.6D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.169130 2 C px 97 3.139335 4 C s
68 -3.079779 3 C s 10 2.908447 1 C s
131 -2.917723 5 C px 155 -2.864773 6 C s
74 -2.284446 3 C py 161 2.107123 6 C py
132 1.740412 5 C py 102 -1.662666 4 C px
Vector 78 Occ=0.000000D+00 E= 6.268893D-01
MO Center= 1.1D-01, -5.8D-02, -3.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.614149 2 C s 130 31.481728 5 C s
159 -12.644030 6 C s 14 -12.491020 1 C s
101 -10.473732 4 C s 72 -10.336421 3 C s
39 -9.368213 2 C s 126 -9.368939 5 C s
97 8.515615 4 C s 68 8.448566 3 C s
Vector 79 Occ=0.000000D+00 E= 6.490630D-01
MO Center= -1.1D-01, 5.5D-02, -6.7D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.071774 3 C s 97 -1.065629 4 C s
69 -0.926091 3 C px 99 -0.879115 4 C py
39 -0.738806 2 C s 126 0.734160 5 C s
173 0.598826 6 C dyz 86 0.561321 3 C dyz
26 -0.528391 1 C dxz 113 -0.501669 4 C dxz
Vector 80 Occ=0.000000D+00 E= 6.508056D-01
MO Center= -4.8D-04, -8.1D-04, 2.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.864850 2 C pz 133 -3.861826 5 C pz
42 -2.280459 2 C pz 129 2.278444 5 C pz
17 -2.218006 1 C pz 75 -2.223251 3 C pz
104 2.220453 4 C pz 162 2.216637 6 C pz
71 1.107609 3 C pz 100 -1.108015 4 C pz
Vector 81 Occ=0.000000D+00 E= 6.622614D-01
MO Center= 9.9D-02, -4.5D-02, 5.3D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.208147 3 C s 74 9.074316 3 C py
97 8.991590 4 C s 39 8.652066 2 C s
126 -8.551261 5 C s 132 -8.048516 5 C py
44 -7.758146 2 C px 103 7.731194 4 C py
43 -6.843191 2 C s 130 6.818801 5 C s
Vector 82 Occ=0.000000D+00 E= 6.660237D-01
MO Center= -2.3D-01, 1.0D-01, -1.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.929207 5 C px 10 11.664136 1 C s
155 -11.330531 6 C s 68 -10.294018 3 C s
127 -10.267681 5 C px 97 9.876872 4 C s
40 9.317723 2 C px 16 -9.150192 1 C py
161 -9.158760 6 C py 44 -8.642953 2 C px
Vector 83 Occ=0.000000D+00 E= 6.830162D-01
MO Center= 2.1D-01, -2.2D-02, -7.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.766058 3 C s 10 -9.406976 1 C s
40 -7.110976 2 C px 97 5.720261 4 C s
127 -5.060192 5 C px 155 -4.477323 6 C s
44 -3.594183 2 C px 41 3.513979 2 C py
69 -3.489306 3 C px 11 -3.228198 1 C px
Vector 84 Occ=0.000000D+00 E= 6.845318D-01
MO Center= 2.9D-02, -1.0D-01, -3.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.618143 2 C px 97 19.132590 4 C s
131 -19.196231 5 C px 155 -18.549054 6 C s
68 -16.450570 3 C s 10 16.282323 1 C s
103 -13.403905 4 C py 16 12.632845 1 C py
132 10.218878 5 C py 74 -9.513738 3 C py
Vector 85 Occ=0.000000D+00 E= 7.476661D-01
MO Center= -2.7D-03, 3.3D-03, -2.6D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.718143 1 C pz 158 -0.717169 6 C pz
71 -0.682370 3 C pz 100 0.682105 4 C pz
26 0.559369 1 C dxz 113 -0.550041 4 C dxz
86 -0.411450 3 C dyz 173 0.405090 6 C dyz
39 0.389557 2 C s 171 -0.383459 6 C dxz
Vector 86 Occ=0.000000D+00 E= 7.731325D-01
MO Center= -1.3D-01, 7.0D-02, 6.0D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.975872 2 C s 126 -16.899718 5 C s
10 -8.734297 1 C s 155 8.705043 6 C s
68 -7.210880 3 C s 97 7.212555 4 C s
160 4.676483 6 C px 16 4.345271 1 C py
12 4.077746 1 C py 73 3.875231 3 C px
Vector 87 Occ=0.000000D+00 E= 7.997092D-01
MO Center= -6.6D-03, 6.3D-03, -1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.057583 3 C s 97 -1.036967 4 C s
155 0.694633 6 C s 10 -0.629321 1 C s
127 0.616617 5 C px 57 -0.593715 2 C dyz
144 0.591596 5 C dyz 40 -0.535013 2 C px
42 0.524271 2 C pz 129 0.514885 5 C pz
Vector 88 Occ=0.000000D+00 E= 8.085483D-01
MO Center= 9.2D-03, -6.1D-03, 1.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.948475 5 C s 39 5.616810 2 C s
156 -3.118387 6 C px 99 -3.075809 4 C py
12 2.947557 1 C py 69 2.958929 3 C px
43 2.252545 2 C s 130 2.230724 5 C s
128 2.199052 5 C py 41 -2.081305 2 C py
Vector 89 Occ=0.000000D+00 E= 8.350859D-01
MO Center= -1.4D-03, -2.9D-03, 1.0D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.694066 3 C s 10 9.200911 1 C s
40 9.049969 2 C px 97 -9.056011 4 C s
127 8.640256 5 C px 155 8.589900 6 C s
41 -4.491082 2 C py 128 -4.342802 5 C py
98 2.507415 4 C px 11 2.488653 1 C px
Vector 90 Occ=0.000000D+00 E= 8.478572D-01
MO Center= 7.7D-02, -2.9D-02, 4.2D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.643073 4 C s 68 -16.370721 3 C s
155 -15.963542 6 C s 10 15.714817 1 C s
127 -10.307205 5 C px 40 10.020717 2 C px
69 7.513826 3 C px 156 -7.258455 6 C px
99 5.763149 4 C py 12 -5.698920 1 C py
Vector 91 Occ=0.000000D+00 E= 9.469546D-01
MO Center= 1.7D-02, 5.2D-02, 7.0D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -6.737658 5 C px 40 6.547475 2 C px
97 4.317161 4 C s 68 -3.873846 3 C s
155 -3.623040 6 C s 128 3.435161 5 C py
10 3.272921 1 C s 41 -3.171058 2 C py
12 2.338335 1 C py 70 -2.117043 3 C py
Vector 92 Occ=0.000000D+00 E= 9.503743D-01
MO Center= 3.3D-01, -2.2D-01, 4.9D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.080248 3 C s 97 3.757564 4 C s
10 -3.706319 1 C s 40 -3.036267 2 C px
155 -2.375335 6 C s 160 2.234385 6 C px
16 -2.221305 1 C py 127 -2.125693 5 C px
73 2.012720 3 C px 103 -1.978754 4 C py
Vector 93 Occ=0.000000D+00 E= 9.569515D-01
MO Center= 8.3D-02, -7.1D-02, -2.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -1.574537 4 C pz 71 1.514814 3 C pz
158 -1.508607 6 C pz 13 1.478273 1 C pz
68 -1.156560 3 C s 126 -0.959181 5 C s
129 0.940437 5 C pz 39 0.873880 2 C s
42 -0.874285 2 C pz 155 0.872827 6 C s
Vector 94 Occ=0.000000D+00 E= 9.638587D-01
MO Center= 7.1D-02, -5.1D-02, -2.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.433487 6 C s 39 2.684382 2 C s
156 2.307620 6 C px 99 2.103453 4 C py
10 1.947058 1 C s 151 -1.654313 6 C s
93 -1.490201 4 C s 68 -1.458122 3 C s
6 -1.434402 1 C s 40 1.419909 2 C px
Vector 95 Occ=0.000000D+00 E= 9.736596D-01
MO Center= 5.3D-02, -1.7D-03, 1.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.613463 1 C s 155 -1.533691 6 C s
42 1.239799 2 C pz 129 1.188916 5 C pz
113 1.068161 4 C dxz 126 1.072014 5 C s
39 -1.059229 2 C s 26 -1.026007 1 C dxz
40 0.913370 2 C px 71 -0.860216 3 C pz
Vector 96 Occ=0.000000D+00 E= 9.787220D-01
MO Center= -2.4D-03, 2.5D-02, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 46.571792 2 C s 126 -46.594542 5 C s
10 -31.745846 1 C s 155 31.467852 6 C s
68 -30.708574 3 C s 97 30.710051 4 C s
12 15.568627 1 C py 99 15.051187 4 C py
69 14.605138 3 C px 156 14.653959 6 C px
Vector 97 Occ=0.000000D+00 E= 1.008013D+00
MO Center= -3.6D-01, 1.8D-01, -1.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.300175 3 C s 40 4.143539 2 C px
127 4.023818 5 C px 97 -3.769000 4 C s
155 3.216554 6 C s 10 2.958011 1 C s
41 -2.152477 2 C py 128 -2.088252 5 C py
157 -1.852806 6 C py 98 1.693504 4 C px
Vector 98 Occ=0.000000D+00 E= 1.024188D+00
MO Center= -2.6D-02, 2.1D-02, 2.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.088514 2 C s 126 -6.090032 5 C s
10 -3.934985 1 C s 155 3.863609 6 C s
97 3.816938 4 C s 68 -3.739910 3 C s
12 1.944517 1 C py 99 1.854333 4 C py
156 1.858063 6 C px 69 1.794400 3 C px
Vector 99 Occ=0.000000D+00 E= 1.050841D+00
MO Center= -6.0D-02, 2.5D-02, 7.5D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.167297 1 C pz 158 -1.172058 6 C pz
86 1.134518 3 C dyz 173 -1.066865 6 C dyz
113 1.009641 4 C dxz 26 -0.926895 1 C dxz
100 0.913324 4 C pz 71 -0.908076 3 C pz
126 0.736643 5 C s 39 0.649089 2 C s
Vector 100 Occ=0.000000D+00 E= 1.090779D+00
MO Center= -1.1D-01, 5.2D-02, -2.4D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.428829 2 C s 130 7.385870 5 C s
159 -4.164699 6 C s 14 -4.117067 1 C s
101 -3.612850 4 C s 72 -3.571360 3 C s
126 2.748267 5 C s 39 2.512472 2 C s
156 -2.391483 6 C px 53 2.302893 2 C dxx
Vector 101 Occ=0.000000D+00 E= 1.092724D+00
MO Center= 6.3D-03, -3.0D-03, 4.3D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.243063 2 C pz 129 -2.240152 5 C pz
173 -1.171470 6 C dyz 57 -1.075651 2 C dyz
144 -1.039921 5 C dyz 71 -1.018220 3 C pz
100 1.014089 4 C pz 26 -1.008852 1 C dxz
86 -1.011970 3 C dyz 46 -0.929121 2 C pz
Vector 102 Occ=0.000000D+00 E= 1.130126D+00
MO Center= -5.8D-02, 2.6D-02, 2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.712357 2 C s 130 6.667690 5 C s
10 -4.694358 1 C s 155 -4.600164 6 C s
68 -4.253323 3 C s 97 -4.167933 4 C s
132 2.424141 5 C py 103 -2.357827 4 C py
16 2.337598 1 C py 45 -2.300021 2 C py
Vector 103 Occ=0.000000D+00 E= 1.190470D+00
MO Center= 3.7D-02, -1.3D-02, 6.9D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.095046 1 C s 155 -12.015903 6 C s
97 -11.810067 4 C s 68 11.747383 3 C s
69 -5.939742 3 C px 156 -5.927411 6 C px
39 -5.463088 2 C s 126 5.476915 5 C s
11 4.277187 1 C px 98 4.278112 4 C px
Vector 104 Occ=0.000000D+00 E= 1.203765D+00
MO Center= -6.6D-02, 4.4D-02, -6.4D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.874580 1 C s 68 -12.646583 3 C s
155 12.691220 6 C s 97 -12.336150 4 C s
40 7.618316 2 C px 127 7.221294 5 C px
156 4.028488 6 C px 69 3.873757 3 C px
128 -3.811450 5 C py 41 -3.583296 2 C py
Vector 105 Occ=0.000000D+00 E= 1.230579D+00
MO Center= 3.1D-01, -1.5D-01, -4.2D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.912298 2 C s 126 -9.873266 5 C s
68 5.012483 3 C s 97 -5.000940 4 C s
155 -4.367179 6 C s 10 4.333128 1 C s
70 -3.947427 3 C py 130 3.505680 5 C s
43 -3.403151 2 C s 99 -2.935641 4 C py
Vector 106 Occ=0.000000D+00 E= 1.236875D+00
MO Center= -2.5D-01, 1.1D-01, -2.8D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.236691 1 C px 27 -2.953459 1 C dyy
157 2.963774 6 C py 151 2.891873 6 C s
6 -2.873779 1 C s 114 -2.723768 4 C dyy
39 -2.658028 2 C s 155 -2.660250 6 C s
93 -2.638146 4 C s 126 2.651241 5 C s
Vector 107 Occ=0.000000D+00 E= 1.251727D+00
MO Center= 5.2D-02, -3.3D-02, 6.2D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.993084 2 C s 130 4.897096 5 C s
126 4.822122 5 C s 39 4.602072 2 C s
103 -3.015403 4 C py 16 2.924503 1 C py
73 2.648776 3 C px 97 -2.639973 4 C s
160 -2.619859 6 C px 68 -2.577285 3 C s
Vector 108 Occ=0.000000D+00 E= 1.264650D+00
MO Center= -1.0D-03, 2.8D-02, -1.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.464306 3 C s 40 2.442686 2 C px
10 2.308970 1 C s 127 -2.227093 5 C px
97 2.194055 4 C s 155 -2.196326 6 C s
11 1.396935 1 C px 84 -1.284071 3 C dxz
115 1.210837 4 C dyz 98 -1.203987 4 C px
Vector 109 Occ=0.000000D+00 E= 1.270569D+00
MO Center= -1.5D-02, -1.6D-02, -9.1D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.497807 2 C dyz 97 1.451308 4 C s
144 1.386625 5 C dyz 113 -1.272393 4 C dxz
127 -1.212110 5 C px 26 -1.177447 1 C dxz
155 -1.181757 6 C s 86 -1.040152 3 C dyz
68 1.029477 3 C s 173 -0.977996 6 C dyz
Vector 110 Occ=0.000000D+00 E= 1.300996D+00
MO Center= -1.0D-01, 9.3D-02, -3.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.310839 2 C px 68 -3.859589 3 C s
11 2.712803 1 C px 97 -2.664957 4 C s
127 2.659992 5 C px 41 -2.354465 2 C py
10 2.222280 1 C s 69 2.141352 3 C px
98 2.066843 4 C px 170 -1.848305 6 C dxy
Vector 111 Occ=0.000000D+00 E= 1.303402D+00
MO Center= -3.6D-02, 7.3D-03, 4.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.103987 5 C s 39 6.056531 2 C s
11 -3.653253 1 C px 130 3.283780 5 C s
157 -3.269870 6 C py 43 -3.139111 2 C s
70 -2.973350 3 C py 98 -2.979550 4 C px
97 -2.903817 4 C s 68 2.728060 3 C s
Vector 112 Occ=0.000000D+00 E= 1.308663D+00
MO Center= -2.8D-02, 7.9D-03, -5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.783811 5 C px 40 -2.269244 2 C px
28 1.997286 1 C dyz 115 -1.877077 4 C dyz
155 1.765407 6 C s 173 1.503557 6 C dyz
86 -1.456005 3 C dyz 171 1.434152 6 C dxz
98 1.338705 4 C px 68 1.325385 3 C s
Vector 113 Occ=0.000000D+00 E= 1.311021D+00
MO Center= 1.3D-04, -2.5D-02, 5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 17.386435 2 C px 127 -17.139162 5 C px
97 9.550950 4 C s 155 -9.328430 6 C s
10 9.281639 1 C s 68 -9.175814 3 C s
128 9.166916 5 C py 41 -8.099320 2 C py
11 8.021762 1 C px 98 -7.908987 4 C px
Vector 114 Occ=0.000000D+00 E= 1.345844D+00
MO Center= -1.0D-03, -3.5D-03, 7.7D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.721251 2 C dxz 142 2.717733 5 C dxz
84 1.601836 3 C dxz 171 1.534785 6 C dxz
113 1.464691 4 C dxz 26 1.392171 1 C dxz
144 -1.365745 5 C dyz 57 -1.347878 2 C dyz
39 0.999674 2 C s 126 -0.983573 5 C s
Vector 115 Occ=0.000000D+00 E= 1.355890D+00
MO Center= 8.4D-02, -3.3D-02, 3.0D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.967919 2 C s 130 -15.884214 5 C s
39 15.587045 2 C s 126 15.463298 5 C s
97 -9.767855 4 C s 68 -9.702617 3 C s
10 -8.991321 1 C s 155 -8.957701 6 C s
159 7.849688 6 C s 14 7.766578 1 C s
Vector 116 Occ=0.000000D+00 E= 1.372051D+00
MO Center= -4.8D-02, 1.8D-02, 1.6D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 27.628093 1 C s 155 -27.689030 6 C s
68 -26.896930 3 C s 97 26.924029 4 C s
40 13.829671 2 C px 127 -13.834943 5 C px
69 9.592679 3 C px 156 -9.638664 6 C px
12 -8.364074 1 C py 99 8.029901 4 C py
Vector 117 Occ=0.000000D+00 E= 1.437239D+00
MO Center= 6.8D-02, -5.8D-02, 1.9D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.153016 5 C s 39 9.464866 2 C s
69 2.659194 3 C px 156 -2.517278 6 C px
98 2.161891 4 C px 207 -1.996896 10 H s
197 -1.951331 9 H s 99 -1.919857 4 C py
177 -1.920514 7 H s 187 -1.871882 8 H s
Vector 118 Occ=0.000000D+00 E= 1.458798D+00
MO Center= -9.3D-02, 6.7D-02, 3.0D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.036369 2 C s 126 -11.897341 5 C s
12 5.375621 1 C py 99 5.073159 4 C py
156 4.597729 6 C px 69 4.497736 3 C px
177 -3.643556 7 H s 43 -3.616035 2 C s
160 3.608576 6 C px 130 3.582421 5 C s
Vector 119 Occ=0.000000D+00 E= 1.488924D+00
MO Center= 3.8D-02, -1.6D-02, -3.5D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 35.033576 2 C s 126 -34.912797 5 C s
68 -22.554450 3 C s 97 22.562385 4 C s
10 -22.058821 1 C s 155 22.081334 6 C s
69 6.934169 3 C px 99 6.570596 4 C py
35 -6.460587 2 C s 122 6.474983 5 C s
Vector 120 Occ=0.000000D+00 E= 1.499847D+00
MO Center= 7.2D-02, -3.5D-02, 2.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.511204 4 C dyz 28 2.392113 1 C dyz
84 2.274927 3 C dxz 171 2.075421 6 C dxz
46 -1.811394 2 C pz 133 1.810878 5 C pz
42 1.639392 2 C pz 129 -1.641252 5 C pz
57 -1.540136 2 C dyz 144 -1.398873 5 C dyz
Vector 121 Occ=0.000000D+00 E= 1.523526D+00
MO Center= 2.9D-02, -1.0D-02, 1.7D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.484167 4 C s 68 -4.274484 3 C s
155 4.210757 6 C s 10 4.140951 1 C s
187 2.552988 8 H s 197 2.549435 9 H s
177 -2.491337 7 H s 207 -2.497439 10 H s
103 1.946475 4 C py 73 -1.871836 3 C px
Vector 122 Occ=0.000000D+00 E= 1.543568D+00
MO Center= 6.4D-01, -3.2D-01, 1.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.864622 3 C s 97 11.777702 4 C s
39 11.506607 2 C s 126 -11.455510 5 C s
44 9.231417 2 C px 10 -7.992817 1 C s
155 7.957742 6 C s 103 -7.419893 4 C py
74 -6.840432 3 C py 131 -6.754554 5 C px
Vector 123 Occ=0.000000D+00 E= 1.548147D+00
MO Center= -6.0D-01, 2.6D-01, 1.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.924802 5 C px 44 -11.549241 2 C px
10 -10.529166 1 C s 155 9.683286 6 C s
16 -9.511676 1 C py 161 -8.034874 6 C py
45 7.386297 2 C py 39 6.874330 2 C s
103 6.861951 4 C py 126 -6.798348 5 C s
Vector 124 Occ=0.000000D+00 E= 1.548986D+00
MO Center= -9.7D-03, 4.5D-02, -2.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.603507 2 C px 127 5.919686 5 C px
155 5.533387 6 C s 68 -5.014342 3 C s
97 -4.657974 4 C s 10 3.945949 1 C s
41 -3.562582 2 C py 128 -3.376333 5 C py
186 2.854914 8 H s 27 2.724914 1 C dyy
Vector 125 Occ=0.000000D+00 E= 1.551469D+00
MO Center= -7.8D-02, 4.5D-02, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.332110 2 C dxz 142 -3.254348 5 C dxz
171 -2.519038 6 C dxz 84 2.357017 3 C dxz
26 2.040328 1 C dxz 113 -1.955053 4 C dxz
144 1.697423 5 C dyz 28 -1.646654 1 C dyz
57 -1.589012 2 C dyz 115 1.444689 4 C dyz
Vector 126 Occ=0.000000D+00 E= 1.627525D+00
MO Center= 1.1D+00, -5.8D-01, 1.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.460057 2 C s 126 -17.512347 5 C s
10 -11.155112 1 C s 155 11.209193 6 C s
68 -9.938345 3 C s 97 9.954805 4 C s
99 5.244399 4 C py 69 5.123923 3 C px
156 4.764716 6 C px 12 4.560764 1 C py
Vector 127 Occ=0.000000D+00 E= 1.642551D+00
MO Center= 5.5D-03, -2.5D-03, -6.2D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.608195 2 C s 130 11.518418 5 C s
159 -4.180805 6 C s 14 -4.104730 1 C s
97 3.630352 4 C s 68 3.587852 3 C s
155 3.458458 6 C s 10 3.440302 1 C s
101 -3.417414 4 C s 72 -3.341299 3 C s
Vector 128 Occ=0.000000D+00 E= 1.651538D+00
MO Center= -1.2D+00, 5.8D-01, 4.7D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.363379 2 C s 126 -7.362540 5 C s
97 6.204494 4 C s 68 -6.166191 3 C s
170 -4.463538 6 C dxy 127 -3.501636 5 C px
10 -3.089311 1 C s 155 3.028547 6 C s
41 -2.820770 2 C py 12 2.792057 1 C py
Vector 129 Occ=0.000000D+00 E= 1.807995D+00
MO Center= -1.0D-01, 5.5D-02, -5.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.775155 9 H s 186 3.752733 8 H s
114 -3.281810 4 C dyy 82 -3.058122 3 C dxx
43 2.413008 2 C s 130 2.412119 5 C s
27 -2.346324 1 C dyy 206 2.161376 10 H s
176 2.150464 7 H s 56 1.966430 2 C dyy
Vector 130 Occ=0.000000D+00 E= 1.829566D+00
MO Center= 8.6D-02, -7.6D-02, 4.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 4.141724 10 H s 176 4.103077 7 H s
169 -3.668865 6 C dxx 25 3.551552 1 C dxy
112 -3.513627 4 C dxy 68 3.485393 3 C s
40 -3.345422 2 C px 97 3.221306 4 C s
10 -3.132159 1 C s 127 -2.962018 5 C px
Vector 131 Occ=0.000000D+00 E= 1.883145D+00
MO Center= 1.2D-02, 1.5D-02, -1.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.682897 6 C s 97 7.548210 4 C s
10 7.485396 1 C s 68 -7.334084 3 C s
127 -7.342083 5 C px 40 7.231533 2 C px
156 -4.440142 6 C px 69 4.268775 3 C px
128 3.771622 5 C py 41 -3.503947 2 C py
Vector 132 Occ=0.000000D+00 E= 2.074451D+00
MO Center= -2.6D-02, 7.2D-05, 2.8D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.059733 2 C dxx 140 4.015374 5 C dxx
141 -3.719754 5 C dxy 54 -3.518519 2 C dxy
43 3.475055 2 C s 130 3.451376 5 C s
93 -2.496913 4 C s 64 -2.417398 3 C s
151 -2.399460 6 C s 6 -2.318088 1 C s
Vector 133 Occ=0.000000D+00 E= 2.227942D+00
MO Center= 7.0D-02, -1.9D-02, 3.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.234418 3 C s 82 7.186790 3 C dxx
93 -7.150979 4 C s 114 -7.145857 4 C dyy
6 6.456563 1 C s 151 -6.376919 6 C s
186 -6.392568 8 H s 196 6.339740 9 H s
27 6.053441 1 C dyy 169 -5.984422 6 C dxx
Vector 134 Occ=0.000000D+00 E= 2.264769D+00
MO Center= -9.6D-02, 4.9D-02, -4.6D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -11.583322 6 C dxx 176 -11.599873 7 H s
206 11.522965 10 H s 27 11.151419 1 C dyy
186 10.339434 8 H s 196 -10.265542 9 H s
82 -10.205370 3 C dxx 114 9.669385 4 C dyy
6 8.076331 1 C s 151 -8.059826 6 C s
Vector 135 Occ=0.000000D+00 E= 2.519285D+00
MO Center= -1.2D-02, 8.7D-03, -1.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.071942 2 C s 126 -15.066028 5 C s
10 -10.817558 1 C s 155 10.818582 6 C s
68 -9.901705 3 C s 97 9.903129 4 C s
176 -7.251587 7 H s 206 7.274665 10 H s
186 -7.171292 8 H s 196 7.185860 9 H s
Vector 136 Occ=0.000000D+00 E= 2.629552D+00
MO Center= 6.4D-03, -6.2D-03, 1.0D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.633719 2 C pz 125 0.635789 5 C pz
96 0.622709 4 C pz 9 0.617954 1 C pz
67 0.620073 3 C pz 154 0.620748 6 C pz
34 -0.541687 2 C pz 121 -0.543677 5 C pz
63 -0.532312 3 C pz 92 -0.534356 4 C pz
Vector 137 Occ=0.000000D+00 E= 2.713414D+00
MO Center= 6.1D-03, 4.5D-03, 2.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.119530 7 H s 186 -2.118825 8 H s
196 -2.117952 9 H s 206 2.094519 10 H s
68 -1.692654 3 C s 10 1.559013 1 C s
69 1.530124 3 C px 97 -1.468445 4 C s
99 -1.316168 4 C py 156 1.313956 6 C px
Vector 138 Occ=0.000000D+00 E= 2.722419D+00
MO Center= 5.9D-03, 4.2D-04, 3.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.686510 2 C pz 125 -0.687389 5 C pz
9 0.644518 1 C pz 154 -0.640504 6 C pz
67 0.635483 3 C pz 96 -0.631366 4 C pz
34 -0.570757 2 C pz 121 0.571143 5 C pz
63 -0.523679 3 C pz 5 -0.519629 1 C pz
Vector 139 Occ=0.000000D+00 E= 2.754841D+00
MO Center= -1.0D-01, 5.2D-02, 7.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.987994 2 C pz 125 0.985547 5 C pz
34 -0.745185 2 C pz 121 -0.743308 5 C pz
10 0.561524 1 C s 155 -0.553472 6 C s
9 -0.543619 1 C pz 154 -0.545213 6 C pz
42 -0.520801 2 C pz 129 -0.521932 5 C pz
Vector 140 Occ=0.000000D+00 E= 2.808210D+00
MO Center= 9.8D-02, -4.8D-02, 9.8D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.887578 3 C pz 96 -0.889624 4 C pz
9 0.816365 1 C pz 154 0.818392 6 C pz
63 0.649891 3 C pz 92 0.651209 4 C pz
55 0.619243 2 C dxz 142 0.609193 5 C dxz
5 -0.602232 1 C pz 150 -0.603552 6 C pz
Vector 141 Occ=0.000000D+00 E= 2.809333D+00
MO Center= 6.9D-03, -1.4D-02, 1.2D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.087391 2 C s 126 1.864979 5 C s
176 -1.830799 7 H s 186 -1.763303 8 H s
206 -1.752128 10 H s 196 -1.698750 9 H s
43 -1.663478 2 C s 130 -1.649712 5 C s
12 1.335479 1 C py 69 1.320070 3 C px
Vector 142 Occ=0.000000D+00 E= 2.994919D+00
MO Center= 2.2D-01, -1.1D-01, 7.7D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.032501 4 C s 68 2.021490 3 C s
170 -1.054249 6 C dxy 39 -1.026420 2 C s
99 1.007583 4 C py 126 -1.009411 5 C s
155 -0.978447 6 C s 10 -0.960686 1 C s
83 0.917603 3 C dxy 69 -0.893361 3 C px
Vector 143 Occ=0.000000D+00 E= 3.021731D+00
MO Center= -2.2D-01, 1.1D-01, -5.3D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.005563 2 C s 126 5.963590 5 C s
155 -2.846016 6 C s 10 -2.819531 1 C s
97 -2.652115 4 C s 68 -2.623582 3 C s
12 2.518897 1 C py 156 -2.422941 6 C px
69 2.388552 3 C px 99 -2.355053 4 C py
Vector 144 Occ=0.000000D+00 E= 3.117463D+00
MO Center= -1.3D-01, 5.3D-02, -7.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.678329 2 C dxz 142 -1.564443 5 C dxz
171 -1.229818 6 C dxz 9 1.177145 1 C pz
154 -1.151017 6 C pz 67 -1.060809 3 C pz
84 1.047978 3 C dxz 96 1.034915 4 C pz
28 -0.976904 1 C dyz 115 0.869144 4 C dyz
Vector 145 Occ=0.000000D+00 E= 3.125382D+00
MO Center= -2.4D-01, 1.3D-01, 4.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.969657 2 C s 126 -2.947178 5 C s
10 -2.090144 1 C s 155 2.049639 6 C s
68 -1.959710 3 C s 97 1.933849 4 C s
176 -1.154091 7 H s 12 1.134218 1 C py
69 1.112861 3 C px 186 -1.115499 8 H s
Vector 146 Occ=0.000000D+00 E= 3.151654D+00
MO Center= 5.8D-02, -2.6D-02, -5.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.278380 2 C s 130 4.257125 5 C s
159 -1.942855 6 C s 14 -1.926066 1 C s
101 -1.629111 4 C s 141 1.632640 5 C dxy
54 1.604181 2 C dxy 72 -1.603413 3 C s
83 1.513658 3 C dxy 170 1.391785 6 C dxy
Vector 147 Occ=0.000000D+00 E= 3.158186D+00
MO Center= -4.5D-01, 2.3D-01, -2.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.828267 8 H s 196 1.833369 9 H s
176 1.746692 7 H s 206 1.708316 10 H s
53 1.439596 2 C dxx 140 1.252836 5 C dxx
155 -1.118341 6 C s 35 1.109675 2 C s
122 1.090842 5 C s 27 -1.036268 1 C dyy
Vector 148 Occ=0.000000D+00 E= 3.164781D+00
MO Center= 1.3D-01, -6.8D-02, 3.7D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.223502 2 C pz 125 -1.222360 5 C pz
84 0.960919 3 C dxz 115 0.933724 4 C dyz
28 0.778996 1 C dyz 96 0.751316 4 C pz
34 -0.744247 2 C pz 67 -0.747935 3 C pz
121 0.744550 5 C pz 171 0.699692 6 C dxz
Vector 149 Occ=0.000000D+00 E= 3.181445D+00
MO Center= -3.7D-01, 1.9D-01, -3.3D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.327637 4 C s 68 1.282890 3 C s
167 0.948886 6 C dyz 126 0.919410 5 C s
39 -0.880651 2 C s 99 -0.839409 4 C py
196 -0.748783 9 H s 69 -0.737829 3 C px
22 -0.718394 1 C dyz 186 0.700766 8 H s
Vector 150 Occ=0.000000D+00 E= 3.210910D+00
MO Center= 4.4D-01, -2.3D-01, 3.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.765144 4 C s 186 -1.211004 8 H s
155 -1.042099 6 C s 10 -1.022712 1 C s
39 1.027663 2 C s 123 -0.989817 5 C px
156 -0.940481 6 C px 40 -0.926295 2 C px
140 -0.878408 5 C dxx 36 -0.764594 2 C px
Vector 151 Occ=0.000000D+00 E= 3.214630D+00
MO Center= 6.1D-01, -3.0D-01, -3.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.358839 5 C s 39 4.261947 2 C s
68 -3.866082 3 C s 97 3.695121 4 C s
69 2.354143 3 C px 99 2.324169 4 C py
196 2.193158 9 H s 186 -2.037502 8 H s
155 1.545953 6 C s 93 -1.416578 4 C s
Vector 152 Occ=0.000000D+00 E= 3.230949D+00
MO Center= 2.4D-01, -1.1D-01, 1.5D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.253870 3 C s 97 -4.166536 4 C s
196 -3.133917 9 H s 99 -3.114229 4 C py
186 3.079333 8 H s 10 -3.029981 1 C s
69 -3.040325 3 C px 155 2.949897 6 C s
176 -2.730483 7 H s 206 2.731976 10 H s
Vector 153 Occ=0.000000D+00 E= 3.257953D+00
MO Center= -2.3D-01, 1.2D-01, -2.7D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 25.177735 2 C s 126 -25.185882 5 C s
10 -15.522481 1 C s 155 15.564972 6 C s
68 -13.373094 3 C s 97 13.406793 4 C s
156 8.612931 6 C px 12 8.333334 1 C py
69 7.543493 3 C px 99 7.427790 4 C py
Vector 154 Occ=0.000000D+00 E= 3.273491D+00
MO Center= 9.7D-02, -4.7D-02, 9.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.828599 4 C dxz 84 0.735139 3 C dxz
20 -0.723750 1 C dxz 171 -0.719733 6 C dxz
136 -0.700577 5 C dxz 49 0.685043 2 C dxz
78 -0.687511 3 C dxz 165 0.611460 6 C dxz
142 0.604777 5 C dxz 28 -0.590250 1 C dyz
Vector 155 Occ=0.000000D+00 E= 3.344353D+00
MO Center= 2.3D-01, -1.0D-01, 2.8D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.760865 3 C s 93 1.631509 4 C s
6 1.523182 1 C s 68 -1.493529 3 C s
151 1.383846 6 C s 53 -1.149266 2 C dxx
10 -1.107617 1 C s 186 -1.075486 8 H s
140 -1.056587 5 C dxx 141 1.021246 5 C dxy
Vector 156 Occ=0.000000D+00 E= 3.382206D+00
MO Center= -1.7D-01, 7.1D-02, -5.1D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.209779 3 C s 10 3.947140 1 C s
40 3.944110 2 C px 127 3.588944 5 C px
155 3.292623 6 C s 97 -3.238206 4 C s
41 -1.982503 2 C py 128 -1.775083 5 C py
11 1.716824 1 C px 69 1.594065 3 C px
Vector 157 Occ=0.000000D+00 E= 3.390211D+00
MO Center= 5.6D-02, -4.3D-02, -4.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.079117 5 C dyz 51 1.068689 2 C dyz
57 -0.865665 2 C dyz 144 -0.853054 5 C dyz
136 0.549525 5 C dxz 115 -0.531935 4 C dyz
49 0.524720 2 C dxz 84 -0.503765 3 C dxz
109 0.497340 4 C dyz 171 -0.466410 6 C dxz
Vector 158 Occ=0.000000D+00 E= 3.399831D+00
MO Center= -2.1D-01, 7.6D-02, 1.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.321102 4 C s 10 -4.511782 1 C s
127 -3.698539 5 C px 155 -3.606265 6 C s
40 -3.272326 2 C px 68 2.261480 3 C s
128 1.832880 5 C py 98 -1.616112 4 C px
156 -1.515319 6 C px 11 -1.503658 1 C px
Vector 159 Occ=0.000000D+00 E= 3.401477D+00
MO Center= 4.5D-01, -1.8D-01, -1.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.691223 3 C s 97 -10.968806 4 C s
99 -5.232018 4 C py 69 -5.137011 3 C px
39 -4.605970 2 C s 126 4.621870 5 C s
155 -3.409120 6 C s 10 2.623157 1 C s
151 2.439720 6 C s 6 -2.222284 1 C s
Vector 160 Occ=0.000000D+00 E= 3.405331D+00
MO Center= -3.3D-01, 1.8D-01, 4.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.547903 6 C s 10 10.317761 1 C s
12 -5.054150 1 C py 156 -4.570911 6 C px
39 -3.951954 2 C s 126 3.905608 5 C s
68 2.757049 3 C s 97 -2.476814 4 C s
93 2.392011 4 C s 64 -2.365214 3 C s
Vector 161 Occ=0.000000D+00 E= 3.419570D+00
MO Center= -6.2D-02, 3.6D-02, -1.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.859210 1 C dxz 10 0.830592 1 C s
107 -0.811987 4 C dxz 155 -0.800989 6 C s
51 -0.714426 2 C dyz 167 -0.685070 6 C dyz
80 0.673563 3 C dyz 26 -0.609688 1 C dxz
138 0.588258 5 C dyz 129 0.566116 5 C pz
Vector 162 Occ=0.000000D+00 E= 3.464429D+00
MO Center= -3.6D-02, 2.2D-02, 1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.015175 3 C s 97 -1.017250 4 C s
138 0.863710 5 C dyz 171 0.808633 6 C dxz
51 -0.790977 2 C dyz 84 -0.766094 3 C dxz
155 0.714667 6 C s 165 -0.710400 6 C dxz
10 -0.704869 1 C s 127 0.703929 5 C px
Vector 163 Occ=0.000000D+00 E= 3.476505D+00
MO Center= -9.9D-02, 4.8D-02, 2.9D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.481176 4 C s 68 7.427065 3 C s
155 6.582323 6 C s 10 -6.533474 1 C s
99 -4.141100 4 C py 69 -3.917314 3 C px
12 3.835542 1 C py 156 3.638155 6 C px
127 3.447236 5 C px 40 -3.141041 2 C px
Vector 164 Occ=0.000000D+00 E= 3.495588D+00
MO Center= 5.8D-01, -2.8D-01, 7.6D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.194659 3 C dyz 86 -1.164614 3 C dyz
115 -0.912010 4 C dyz 107 0.855941 4 C dxz
109 0.836421 4 C dyz 113 -0.760739 4 C dxz
171 0.745702 6 C dxz 165 -0.660023 6 C dxz
20 0.554418 1 C dxz 26 -0.543278 1 C dxz
Vector 165 Occ=0.000000D+00 E= 3.521707D+00
MO Center= -1.7D-01, 1.2D-01, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.304996 2 C s 126 -9.861458 5 C s
68 -9.660399 3 C s 97 9.392381 4 C s
10 -7.822654 1 C s 155 7.632144 6 C s
69 3.562243 3 C px 12 3.428215 1 C py
6 3.345020 1 C s 41 -3.357141 2 C py
Vector 166 Occ=0.000000D+00 E= 3.522140D+00
MO Center= -3.3D-01, 1.4D-01, -1.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.877249 5 C s 39 8.596364 2 C s
97 8.292783 4 C s 68 -8.120347 3 C s
155 6.787959 6 C s 10 -6.686870 1 C s
12 2.990553 1 C py 69 2.989048 3 C px
151 -2.887262 6 C s 6 2.851252 1 C s
Vector 167 Occ=0.000000D+00 E= 3.574754D+00
MO Center= -7.6D-02, 5.7D-02, -5.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.419884 1 C s 155 -9.162575 6 C s
39 -6.213516 2 C s 40 5.826441 2 C px
126 5.721959 5 C s 82 -5.121117 3 C dxx
186 4.898780 8 H s 196 -4.872436 9 H s
112 -4.312062 4 C dxy 127 -4.175731 5 C px
Vector 168 Occ=0.000000D+00 E= 3.580517D+00
MO Center= 4.3D-02, -5.0D-02, 5.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.808381 5 C s 39 3.214552 2 C s
155 -2.741533 6 C s 43 -2.396165 2 C s
97 -2.290905 4 C s 130 -2.262883 5 C s
122 -1.720335 5 C s 35 -1.568627 2 C s
68 -1.470886 3 C s 145 -1.410903 5 C dzz
Vector 169 Occ=0.000000D+00 E= 3.619858D+00
MO Center= -2.1D-01, 1.0D-01, -4.7D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.606531 6 C dxz 28 1.592454 1 C dyz
115 1.354549 4 C dyz 42 1.322924 2 C pz
129 -1.319855 5 C pz 84 1.253016 3 C dxz
144 -1.153642 5 C dyz 158 1.046651 6 C pz
13 -1.039702 1 C pz 165 -0.937205 6 C dxz
Vector 170 Occ=0.000000D+00 E= 3.631594D+00
MO Center= 1.4D-01, -7.7D-02, 5.6D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.757546 2 C s 126 -1.765326 5 C s
142 1.451567 5 C dxz 55 1.436399 2 C dxz
136 -1.167460 5 C dxz 49 -1.160085 2 C dxz
57 -0.706751 2 C dyz 113 0.709791 4 C dxz
144 -0.702059 5 C dyz 84 0.634579 3 C dxz
Vector 171 Occ=0.000000D+00 E= 3.659461D+00
MO Center= -4.2D-02, 2.2D-02, 1.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.279427 2 C s 126 -6.257493 5 C s
27 -4.371045 1 C dyy 169 3.953611 6 C dxx
6 -3.770478 1 C s 151 3.781579 6 C s
176 3.755684 7 H s 206 -3.747435 10 H s
114 3.629503 4 C dyy 82 -3.246189 3 C dxx
Vector 172 Occ=0.000000D+00 E= 3.693657D+00
MO Center= 1.5D-01, -7.0D-02, 3.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 -1.987473 5 C dxz 55 1.911428 2 C dxz
136 1.150091 5 C dxz 49 -1.103144 2 C dxz
57 -1.069455 2 C dyz 84 1.045842 3 C dxz
113 -1.037748 4 C dxz 43 -1.018753 2 C s
130 -1.005758 5 C s 144 0.874569 5 C dyz
Vector 173 Occ=0.000000D+00 E= 3.703316D+00
MO Center= -4.9D-02, -1.1D-02, 2.6D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.064887 2 C s 130 4.986600 5 C s
140 4.025117 5 C dxx 53 3.841020 2 C dxx
54 -3.629192 2 C dxy 141 -3.419373 5 C dxy
93 -3.031927 4 C s 39 2.968020 2 C s
64 -2.857305 3 C s 151 -2.588977 6 C s
Vector 174 Occ=0.000000D+00 E= 3.719392D+00
MO Center= -3.1D-01, 1.9D-01, -4.0D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.698452 5 C s 39 10.595522 2 C s
10 -7.059301 1 C s 155 7.069033 6 C s
68 -6.450655 3 C s 97 6.321224 4 C s
169 -6.289349 6 C dxx 25 -5.843187 1 C dxy
206 5.704313 10 H s 176 -5.664365 7 H s
Vector 175 Occ=0.000000D+00 E= 3.735841D+00
MO Center= 8.5D-02, -1.1D-01, 4.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.443878 4 C dxy 169 2.384003 6 C dxx
97 2.360879 4 C s 196 2.316633 9 H s
206 -2.298023 10 H s 141 2.166474 5 C dxy
114 -1.954834 4 C dyy 25 -1.922865 1 C dxy
176 -1.808873 7 H s 155 -1.613165 6 C s
Vector 176 Occ=0.000000D+00 E= 3.757973D+00
MO Center= 1.1D-01, 3.2D-02, -9.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.811881 3 C s 97 -8.500098 4 C s
10 -7.354691 1 C s 155 7.095784 6 C s
82 -6.149468 3 C dxx 114 5.701203 4 C dyy
186 5.405224 8 H s 196 -4.941084 9 H s
27 4.792940 1 C dyy 40 -4.644357 2 C px
Vector 177 Occ=0.000000D+00 E= 3.899603D+00
MO Center= 8.0D-02, -4.1D-02, -9.1D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.009366 2 C s 126 -6.019956 5 C s
141 4.978503 5 C dxy 54 -4.905541 2 C dxy
83 4.727247 3 C dxy 53 4.416026 2 C dxx
140 -4.319103 5 C dxx 170 -4.229065 6 C dxy
186 -4.174996 8 H s 196 4.193739 9 H s
Vector 178 Occ=0.000000D+00 E= 3.941350D+00
MO Center= -5.2D-01, 2.6D-01, -9.7D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.138542 2 C s 126 -1.140301 5 C s
181 0.647799 7 H pz 211 0.649160 10 H pz
68 -0.559983 3 C s 97 0.553913 4 C s
184 -0.529034 7 H pz 214 -0.529614 10 H pz
171 -0.515180 6 C dxz 196 0.505487 9 H s
Vector 179 Occ=0.000000D+00 E= 3.964013D+00
MO Center= 4.9D-01, -2.5D-01, 1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -0.651197 9 H pz 191 -0.642968 8 H pz
27 0.618003 1 C dyy 176 -0.609650 7 H s
206 0.612664 10 H s 204 0.571311 9 H pz
169 -0.563003 6 C dxx 194 0.563842 8 H pz
109 -0.543778 4 C dyz 115 0.519631 4 C dyz
Vector 180 Occ=0.000000D+00 E= 3.975918D+00
MO Center= -2.1D-02, -7.7D-02, -1.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.650407 1 C dyy 206 5.649448 10 H s
176 -5.610261 7 H s 196 -5.255378 9 H s
114 5.198917 4 C dyy 186 5.114163 8 H s
169 -4.865930 6 C dxx 82 -4.543953 3 C dxx
6 3.891993 1 C s 64 -3.800299 3 C s
Vector 181 Occ=0.000000D+00 E= 3.981774D+00
MO Center= 1.4D-01, -5.9D-02, 4.9D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.616417 3 C dxz 171 -0.603875 6 C dxz
191 0.605537 8 H pz 201 -0.597622 9 H pz
194 -0.557676 8 H pz 115 0.551942 4 C dyz
181 -0.549691 7 H pz 204 0.550082 9 H pz
211 0.552342 10 H pz 28 -0.546873 1 C dyz
Vector 182 Occ=0.000000D+00 E= 3.984194D+00
MO Center= -5.7D-02, 1.2D-01, 1.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.447068 3 C s 10 4.418879 1 C s
155 4.124669 6 C s 97 -3.972893 4 C s
40 2.876759 2 C px 127 2.286250 5 C px
41 -1.474586 2 C py 11 1.346107 1 C px
151 -1.349622 6 C s 186 1.296201 8 H s
Vector 183 Occ=0.000000D+00 E= 4.007074D+00
MO Center= -1.4D-01, 7.6D-02, 5.6D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.629753 7 H pz 211 -0.629650 10 H pz
191 0.588770 8 H pz 184 -0.584279 7 H pz
201 -0.585985 9 H pz 214 0.584010 10 H pz
194 -0.542712 8 H pz 204 0.540190 9 H pz
28 0.455671 1 C dyz 171 0.452243 6 C dxz
Vector 184 Occ=0.000000D+00 E= 4.030797D+00
MO Center= 5.1D-01, -2.6D-01, 1.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.257106 9 H s 186 4.235693 8 H s
114 -3.163806 4 C dyy 82 -3.023073 3 C dxx
206 2.485650 10 H s 39 -2.437840 2 C s
126 -2.432281 5 C s 176 2.431013 7 H s
169 -2.174402 6 C dxx 27 -2.084481 1 C dyy
Vector 185 Occ=0.000000D+00 E= 4.048770D+00
MO Center= -4.4D-01, 2.3D-01, -7.3D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.864395 7 H s 206 3.824033 10 H s
27 -2.393458 1 C dyy 169 -2.254335 6 C dxx
152 2.034098 6 C px 8 -2.002881 1 C py
170 -1.691741 6 C dxy 6 -1.429667 1 C s
151 -1.403971 6 C s 212 1.399453 10 H px
Vector 186 Occ=0.000000D+00 E= 4.086284D+00
MO Center= -4.5D-02, 3.2D-02, 4.8D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.529357 1 C s 68 2.522498 3 C s
97 2.515717 4 C s 155 2.528069 6 C s
39 -2.178670 2 C s 126 -2.096388 5 C s
43 2.073524 2 C s 130 2.040463 5 C s
140 1.656937 5 C dxx 53 1.591643 2 C dxx
Vector 187 Occ=0.000000D+00 E= 4.182535D+00
MO Center= -5.9D-01, 2.9D-01, -5.6D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.994088 4 C s 68 2.977932 3 C s
127 2.445999 5 C px 157 -2.446869 6 C py
11 -2.296617 1 C px 41 2.103931 2 C py
186 1.779693 8 H s 196 -1.781068 9 H s
114 1.692317 4 C dyy 83 -1.666747 3 C dxy
Vector 188 Occ=0.000000D+00 E= 4.195739D+00
MO Center= 9.2D-01, -4.7D-01, 1.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.332646 4 C s 68 -8.286082 3 C s
40 8.138875 2 C px 127 -7.912968 5 C px
155 -6.397956 6 C s 10 6.351447 1 C s
98 -4.799759 4 C px 82 4.335999 3 C dxx
186 -4.344915 8 H s 196 4.330829 9 H s
Vector 189 Occ=0.000000D+00 E= 4.214788D+00
MO Center= -2.8D-01, 1.3D-01, 6.7D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.163876 2 C s 126 6.149938 5 C s
169 5.910495 6 C dxx 10 5.825777 1 C s
155 -5.836730 6 C s 176 5.840850 7 H s
206 -5.794981 10 H s 27 -5.742263 1 C dyy
6 -4.693808 1 C s 151 4.679926 6 C s
Vector 190 Occ=0.000000D+00 E= 4.251778D+00
MO Center= -5.0D-02, 2.7D-02, -8.2D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.891166 6 C dxx 82 -1.833878 3 C dxx
123 1.733320 5 C px 36 1.704641 2 C px
196 1.614770 9 H s 186 1.564083 8 H s
114 -1.502454 4 C dyy 206 -1.469012 10 H s
151 1.433140 6 C s 112 1.418470 4 C dxy
Vector 191 Occ=0.000000D+00 E= 4.447277D+00
MO Center= 4.0D-01, -2.1D-01, 3.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.270349 2 C s 126 -5.277264 5 C s
97 4.281935 4 C s 68 -4.259674 3 C s
10 -2.882247 1 C s 155 2.890591 6 C s
196 -2.360612 9 H s 186 2.321218 8 H s
95 -2.139767 4 C py 112 -1.781813 4 C dxy
Vector 192 Occ=0.000000D+00 E= 4.516348D+00
MO Center= -4.7D-01, 2.3D-01, -4.3D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.587532 2 C px 155 -3.531218 6 C s
10 3.492283 1 C s 131 -3.368319 5 C px
206 2.758960 10 H s 176 -2.704333 7 H s
97 2.293288 4 C s 68 -2.273260 3 C s
8 2.255239 1 C py 103 -2.112235 4 C py
Vector 193 Occ=0.000000D+00 E= 4.624226D+00
MO Center= 8.2D-02, -3.7D-02, 8.2D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.347968 2 C s 130 4.338678 5 C s
68 2.088055 3 C s 97 2.066742 4 C s
10 1.969565 1 C s 155 1.910052 6 C s
39 -1.839482 2 C s 176 -1.820207 7 H s
126 -1.798967 5 C s 206 -1.797262 10 H s
Vector 194 Occ=0.000000D+00 E= 4.835039D+00
MO Center= 1.0D-01, -5.2D-02, 5.0D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.229304 2 C px 131 -3.188711 5 C px
169 2.989344 6 C dxx 36 -2.871126 2 C px
25 2.830193 1 C dxy 123 2.772904 5 C px
112 2.276420 4 C dxy 103 -2.161569 4 C py
82 2.147086 3 C dxx 16 2.047957 1 C py
Vector 195 Occ=0.000000D+00 E= 4.904693D+00
MO Center= -8.3D-01, 4.3D-01, -3.0D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.906973 3 C s 97 2.828408 4 C s
40 -2.360846 2 C px 10 -2.347182 1 C s
127 -2.345776 5 C px 155 -2.263823 6 C s
169 -1.467798 6 C dxx 41 1.229931 2 C py
141 -1.194937 5 C dxy 25 1.186610 1 C dxy
Vector 196 Occ=0.000000D+00 E= 4.932408D+00
MO Center= 8.2D-01, -4.2D-01, 1.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.532493 5 C dxx 53 2.290580 2 C dxx
54 -2.078734 2 C dxy 122 1.891595 5 C s
35 1.878016 2 C s 141 -1.754588 5 C dxy
93 -1.700983 4 C s 64 -1.689696 3 C s
65 1.651101 3 C px 94 1.572322 4 C px
Vector 197 Occ=0.000000D+00 E= 4.994186D+00
MO Center= 6.0D-01, -3.0D-01, 6.6D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -4.719809 4 C dyy 82 4.367852 3 C dxx
186 -3.965033 8 H s 196 3.949424 9 H s
83 3.140708 3 C dxy 64 2.736733 3 C s
93 -2.747369 4 C s 112 2.188912 4 C dxy
126 -2.131672 5 C s 39 2.117390 2 C s
Vector 198 Occ=0.000000D+00 E= 5.038549D+00
MO Center= -8.6D-01, 4.2D-01, -3.8D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.837071 1 C dyy 169 -4.718262 6 C dxx
176 -3.812298 7 H s 206 3.795282 10 H s
40 3.586993 2 C px 127 -3.484312 5 C px
6 3.384236 1 C s 151 -3.387962 6 C s
170 -2.777910 6 C dxy 25 -2.506787 1 C dxy
Vector 199 Occ=0.000000D+00 E= 5.100475D+00
MO Center= 1.0D-01, -3.9D-02, 1.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.981014 2 C dxx 140 -3.912965 5 C dxx
54 -3.874102 2 C dxy 141 3.850206 5 C dxy
64 -2.494854 3 C s 93 2.447435 4 C s
6 -2.223761 1 C s 151 2.176101 6 C s
35 2.148383 2 C s 94 -2.099474 4 C px
Vector 200 Occ=0.000000D+00 E= 8.478264D+00
MO Center= -9.4D-02, 4.9D-02, -1.0D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.410614 1 C s 151 3.397664 6 C s
64 3.084995 3 C s 93 3.073756 4 C s
35 3.052015 2 C s 122 3.046427 5 C s
39 1.944193 2 C s 126 1.928330 5 C s
43 -1.773796 2 C s 130 -1.768079 5 C s
Vector 201 Occ=0.000000D+00 E= 8.700132D+00
MO Center= -2.4D-02, 1.2D-02, -6.7D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.541848 3 C s 93 -3.555931 4 C s
6 3.515119 1 C s 151 3.492462 6 C s
10 2.928389 1 C s 155 2.938015 6 C s
97 -2.735197 4 C s 68 -2.718685 3 C s
21 -1.627681 1 C dyy 23 -1.621249 1 C dzz
Vector 202 Occ=0.000000D+00 E= 8.715527D+00
MO Center= 1.6D-01, -7.9D-02, 8.8D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.618543 2 C s 126 -4.602535 5 C s
35 3.921720 2 C s 122 -3.915949 5 C s
64 2.549393 3 C s 93 -2.527360 4 C s
151 -1.919299 6 C s 52 -1.895348 2 C dzz
139 1.891735 5 C dzz 6 1.876974 1 C s
Vector 203 Occ=0.000000D+00 E= 8.910807D+00
MO Center= 4.2D-02, -2.0D-02, -1.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.908771 3 C s 97 -4.900336 4 C s
10 -4.228687 1 C s 155 4.233451 6 C s
44 -3.734238 2 C px 131 3.669661 5 C px
64 3.057156 3 C s 93 -3.053452 4 C s
6 -3.013533 1 C s 151 3.020517 6 C s
Vector 204 Occ=0.000000D+00 E= 8.962981D+00
MO Center= -2.1D-01, 9.0D-02, -7.8D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.532741 5 C s 39 6.440169 2 C s
155 5.603230 6 C s 10 -5.558825 1 C s
97 4.742210 4 C s 68 -4.678033 3 C s
151 3.125455 6 C s 6 -3.096476 1 C s
93 2.491577 4 C s 64 -2.446891 3 C s
Vector 205 Occ=0.000000D+00 E= 9.021741D+00
MO Center= 1.2D-01, -4.5D-02, 2.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.788203 2 C s 130 5.787728 5 C s
39 -5.171224 2 C s 126 -5.061043 5 C s
35 -3.693883 2 C s 122 -3.662033 5 C s
68 3.274417 3 C s 97 3.195137 4 C s
14 -2.701300 1 C s 159 -2.711181 6 C s
Vector 206 Occ=0.000000D+00 E= 3.424419D+01
MO Center= -2.2D-02, 8.4D-03, 7.6D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.545895 2 C s 130 4.542627 5 C s
39 -3.986814 2 C s 126 -3.949843 5 C s
35 -3.156847 2 C s 122 -3.165139 5 C s
31 2.533716 2 C s 118 2.535091 5 C s
6 -2.462619 1 C s 151 -2.467668 6 C s
Vector 207 Occ=0.000000D+00 E= 3.478537D+01
MO Center= -2.9D-02, 1.7D-02, -1.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.166109 1 C s 10 3.165904 1 C s
64 -3.170391 3 C s 93 -3.165733 4 C s
151 3.163370 6 C s 155 3.176052 6 C s
68 -3.060156 3 C s 97 -3.068271 4 C s
2 -2.263050 1 C s 147 -2.258426 6 C s
Vector 208 Occ=0.000000D+00 E= 3.594071D+01
MO Center= 8.6D-02, -4.2D-02, 1.9D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.647578 2 C s 122 -3.634605 5 C s
39 3.527172 2 C s 126 -3.502456 5 C s
31 -2.510009 2 C s 118 2.498644 5 C s
97 -2.439106 4 C s 68 2.423971 3 C s
64 2.315383 3 C s 93 -2.310557 4 C s
Vector 209 Occ=0.000000D+00 E= 3.642053D+01
MO Center= 3.9D-02, -3.3D-02, 1.6D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.571792 2 C s 130 -5.569314 5 C s
126 5.387797 5 C s 39 5.296224 2 C s
97 -3.855192 4 C s 68 -3.828837 3 C s
155 -3.523449 6 C s 10 -3.423747 1 C s
64 -3.269627 3 C s 93 -3.284674 4 C s
Vector 210 Occ=0.000000D+00 E= 3.648616D+01
MO Center= -9.3D-02, 4.6D-02, -1.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.945771 1 C s 155 -4.914013 6 C s
97 4.575664 4 C s 68 -4.550865 3 C s
6 3.893273 1 C s 44 3.856862 2 C px
151 -3.873954 6 C s 131 -3.776486 5 C px
93 3.618528 4 C s 64 -3.588073 3 C s
Vector 211 Occ=0.000000D+00 E= 3.718129D+01
MO Center= 5.4D-03, 1.1D-02, -1.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.639739 2 C s 126 -6.556916 5 C s
68 -4.351887 3 C s 10 -4.280726 1 C s
97 4.291102 4 C s 155 4.220309 6 C s
6 -3.812390 1 C s 64 -3.777510 3 C s
151 3.736789 6 C s 93 3.701456 4 C s
center of mass
--------------
x = -0.00440178 y = 0.00278246 z = 0.00001075
moments of inertia (a.u.)
------------------
218.430525381715 90.535409190841 0.358174336726
90.535409190841 354.598785291043 1.329666943236
0.358174336726 1.329666943236 572.907816449892
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.044198 0.074989 0.074989 -0.194175
1 0 1 0 0.028106 -0.048985 -0.048985 0.126075
1 0 0 1 0.000693 -0.001124 -0.001124 0.002940
2 2 0 0 -22.595885 -114.892959 -114.892959 207.190032
2 1 1 0 -1.149952 25.713064 25.713064 -52.576080
2 1 0 1 -0.004094 0.100285 0.100285 -0.204665
2 0 2 0 -24.323926 -76.218356 -76.218356 128.112786
2 0 1 1 -0.018049 0.374958 0.374958 -0.767965
2 0 0 2 -28.463072 -14.250102 -14.250102 0.037131
Line search:
step= 1.00 grad=-3.5D-02 hess= 1.7D-02 energy= -230.885873 mode=accept
new step= 1.00 predicted energy= -230.885873
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.93319460 1.25947527 0.00834930
2 C 6.0000 0.35710344 0.70088087 -0.00623727
3 C 6.0000 1.56482602 0.03722359 -0.01960709
4 C 6.0000 0.91242724 -1.27125403 0.02127861
5 C 6.0000 -0.34658068 -0.70953914 0.00648335
6 C 6.0000 -1.56693552 -0.00927586 -0.01045769
7 H 1.0000 -1.30453045 2.27808056 0.01877522
8 H 1.0000 2.60133290 0.36052228 -0.03679377
9 H 1.0000 1.27920452 -2.29343698 0.04112816
10 H 1.0000 -2.60463538 -0.32351406 -0.02040881
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 190.3805759495
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1941748902 0.1260749041 0.0029404568
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03879E-06
Largest S eigenvalue : 8.69940E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.04D-06 1.96D-06 8.70D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 612.3
Time prior to 1st pass: 612.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230738
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.8858726370 -4.21D+02 7.29D-07 9.46D-09 632.7
d= 0,ls=0.0,diis 2 -230.8858726336 3.41D-09 1.47D-06 3.59D-08 653.1
Total DFT energy = -230.885872633632
One electron energy = -686.232720189207
Coulomb energy = 298.928247034053
Exchange-Corr. energy = -33.961975427978
Nuclear repulsion energy = 190.380575949501
Numeric. integr. density = 40.000013281852
Total iterative time = 40.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.021385D+01
MO Center= -1.4D+00, 2.5D-01, -6.6D-03, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.503464 6 C s 147 0.403452 6 C s
1 0.256698 1 C s 2 0.205929 1 C s
151 0.040532 6 C s 155 0.040276 6 C s
Vector 2 Occ=2.000000D+00 E=-1.021329D+01
MO Center= -1.1D+00, 1.0D+00, 4.5D-03, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.503547 1 C s 2 0.403205 1 C s
146 -0.256870 6 C s 147 -0.205462 6 C s
6 0.045670 1 C s 10 0.045781 1 C s
155 -0.027378 6 C s 151 -0.026829 6 C s
Vector 3 Occ=2.000000D+00 E=-1.021144D+01
MO Center= 1.0D+00, -1.1D+00, 1.5D-02, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.522397 4 C s 89 0.418589 4 C s
59 0.215567 3 C s 60 0.172984 3 C s
93 0.042785 4 C s 97 0.042282 4 C s
Vector 4 Occ=2.000000D+00 E=-1.021098D+01
MO Center= 1.5D+00, -1.5D-01, -1.4D-02, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.522457 3 C s 60 0.418382 3 C s
88 -0.215725 4 C s 89 -0.172500 4 C s
64 0.046611 3 C s 68 0.046207 3 C s
Vector 5 Occ=2.000000D+00 E=-1.019065D+01
MO Center= 3.0D-01, 5.9D-01, -5.2D-03, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.541539 2 C s 31 0.433995 2 C s
117 0.161162 5 C s 118 0.129570 5 C s
39 0.056270 2 C s 43 -0.049819 2 C s
130 -0.036912 5 C s 35 0.036034 2 C s
Vector 6 Occ=2.000000D+00 E=-1.019041D+01
MO Center= -2.9D-01, -5.9D-01, 5.4D-03, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.541593 5 C s 118 0.433771 5 C s
30 -0.161319 2 C s 31 -0.128791 2 C s
126 0.052175 5 C s 122 0.039101 5 C s
130 -0.035243 5 C s
Vector 7 Occ=2.000000D+00 E=-9.282872D-01
MO Center= -1.7D-02, 8.9D-03, 2.7D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.247604 2 C s 122 0.246802 5 C s
6 0.181088 1 C s 151 0.181358 6 C s
64 0.175402 3 C s 93 0.175647 4 C s
31 -0.093814 2 C s 118 -0.093570 5 C s
2 -0.065855 1 C s 147 -0.065857 6 C s
Vector 8 Occ=2.000000D+00 E=-8.133327D-01
MO Center= -2.8D-02, 1.6D-02, -7.1D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.242228 1 C s 151 0.242415 6 C s
64 -0.238071 3 C s 93 -0.238371 4 C s
36 -0.102071 2 C px 123 -0.102388 5 C px
10 0.091515 1 C s 155 0.090320 6 C s
2 -0.089142 1 C s 147 -0.089070 6 C s
Vector 9 Occ=2.000000D+00 E=-6.744272D-01
MO Center= 8.5D-02, -4.1D-02, 1.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.270010 2 C s 122 -0.270961 5 C s
64 0.188219 3 C s 93 -0.187414 4 C s
6 0.166039 1 C s 151 -0.165477 6 C s
68 0.105192 3 C s 97 -0.104804 4 C s
10 0.098936 1 C s 155 -0.098640 6 C s
Vector 10 Occ=2.000000D+00 E=-6.069730D-01
MO Center= -1.3D-01, 6.5D-02, 8.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.241205 1 C s 151 -0.241594 6 C s
64 -0.223903 3 C s 93 0.224045 4 C s
123 0.108055 5 C px 36 -0.106311 2 C px
10 0.101239 1 C s 155 -0.101482 6 C s
68 -0.093231 3 C s 97 0.093357 4 C s
Vector 11 Occ=2.000000D+00 E=-6.003774D-01
MO Center= -6.3D-02, 3.0D-02, 1.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.169840 2 C s 64 0.169231 3 C s
93 0.169868 4 C s 122 -0.168364 5 C s
6 0.163545 1 C s 151 0.163759 6 C s
176 0.103927 7 H s 206 0.104410 10 H s
196 0.098525 9 H s 186 0.097967 8 H s
Vector 12 Occ=2.000000D+00 E=-5.209839D-01
MO Center= 8.2D-02, -3.6D-02, 2.7D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.144416 3 C px 152 0.139704 6 C px
186 0.135720 8 H s 196 0.136114 9 H s
176 -0.128099 7 H s 206 -0.128407 10 H s
61 0.110280 3 C px 148 0.106049 6 C px
95 -0.104595 4 C py 8 -0.103106 1 C py
Vector 13 Occ=2.000000D+00 E=-4.679609D-01
MO Center= -9.1D-02, 6.5D-02, -3.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.183131 5 C s 153 -0.169741 6 C py
35 0.157566 2 C s 66 0.151241 3 C py
8 0.147187 1 C py 95 -0.124593 4 C py
149 -0.124150 6 C py 62 0.109957 3 C py
4 0.107658 1 C py 7 0.100616 1 C px
Vector 14 Occ=2.000000D+00 E=-4.659624D-01
MO Center= 1.1D-01, -7.2D-02, 3.6D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.251363 2 C s 122 -0.233899 5 C s
65 -0.134647 3 C px 152 -0.127199 6 C px
64 -0.113825 3 C s 95 -0.109703 4 C py
93 0.107346 4 C s 196 0.107298 9 H s
6 -0.104120 1 C s 206 0.101801 10 H s
Vector 15 Occ=2.000000D+00 E=-4.088852D-01
MO Center= -2.1D-02, 1.2D-02, -2.2D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.181569 2 C pz 125 0.181032 5 C pz
9 0.144718 1 C pz 154 0.144639 6 C pz
67 0.140297 3 C pz 96 0.140236 4 C pz
34 0.116900 2 C pz 121 0.116550 5 C pz
42 0.101952 2 C pz 129 0.101780 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.009499D-01
MO Center= -9.0D-02, 2.7D-02, 4.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.192099 5 C px 36 -0.156245 2 C px
65 0.150894 3 C px 152 -0.151619 6 C px
94 -0.150303 4 C px 119 0.129758 5 C px
8 -0.114355 1 C py 7 0.109773 1 C px
127 0.108673 5 C px 148 -0.108331 6 C px
Vector 17 Occ=2.000000D+00 E=-3.991659D-01
MO Center= 6.9D-02, -1.7D-02, -2.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.212047 3 C py 153 0.185663 6 C py
7 -0.162809 1 C px 62 0.148470 3 C py
95 -0.146025 4 C py 36 0.141161 2 C px
94 -0.138052 4 C px 149 0.130402 6 C py
8 -0.117207 1 C py 3 -0.114845 1 C px
Vector 18 Occ=2.000000D+00 E=-2.818646D-01
MO Center= -4.0D-02, 2.1D-02, -3.7D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.201385 1 C pz 154 0.201408 6 C pz
67 -0.194030 3 C pz 96 -0.194203 4 C pz
13 0.163716 1 C pz 158 0.163720 6 C pz
71 -0.157140 3 C pz 100 -0.157275 4 C pz
5 0.134381 1 C pz 150 0.134364 6 C pz
Vector 19 Occ=2.000000D+00 E=-2.495564D-01
MO Center= 4.3D-02, -2.7D-02, 2.6D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.241045 2 C py 124 -0.239125 5 C py
41 0.195840 2 C py 128 -0.194263 5 C py
33 0.160797 2 C py 120 -0.159539 5 C py
97 0.148543 4 C s 68 0.147220 3 C s
155 0.142193 6 C s 10 0.140677 1 C s
Vector 20 Occ=2.000000D+00 E=-2.154121D-01
MO Center= 6.1D-02, -3.2D-02, 2.1D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.222206 2 C pz 125 -0.222713 5 C pz
42 0.193655 2 C pz 129 -0.194178 5 C pz
71 0.156138 3 C pz 100 -0.156009 4 C pz
67 0.155205 3 C pz 96 -0.155075 4 C pz
34 0.145106 2 C pz 121 -0.145418 5 C pz
Vector 21 Occ=0.000000D+00 E=-4.449297D-02
MO Center= -8.2D-02, 4.2D-02, -5.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.341407 1 C pz 162 -0.341588 6 C pz
75 -0.313542 3 C pz 104 0.312992 4 C pz
13 0.294959 1 C pz 158 -0.295211 6 C pz
71 -0.275091 3 C pz 100 0.274748 4 C pz
9 0.215153 1 C pz 154 -0.215352 6 C pz
Vector 22 Occ=0.000000D+00 E=-3.381282D-02
MO Center= 6.6D-02, -3.3D-02, -3.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.402137 2 C pz 133 0.398294 5 C pz
42 0.313404 2 C pz 129 0.312843 5 C pz
75 -0.287466 3 C pz 104 -0.286737 4 C pz
17 -0.270841 1 C pz 162 -0.268929 6 C pz
38 0.229025 2 C pz 125 0.228594 5 C pz
Vector 23 Occ=0.000000D+00 E=-2.150084D-03
MO Center= -2.9D-01, 1.2D-01, 2.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.152877 2 C s 130 5.144411 5 C s
208 -2.276774 10 H s 178 -2.254976 7 H s
198 -2.082411 9 H s 188 -2.060918 8 H s
16 2.006950 1 C py 160 -2.010836 6 C px
103 -1.902879 4 C py 73 1.837144 3 C px
Vector 24 Occ=0.000000D+00 E= 3.207857D-03
MO Center= -2.7D-03, 4.2D-02, 4.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.965221 7 H s 188 1.938527 8 H s
208 -1.928192 10 H s 198 -1.905815 9 H s
73 -1.275986 3 C px 160 -1.253794 6 C px
15 0.959697 1 C px 159 0.928234 6 C s
14 -0.909840 1 C s 102 0.902612 4 C px
Vector 25 Occ=0.000000D+00 E= 8.091018D-03
MO Center= 2.3D-01, -1.1D-01, 1.9D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.244906 8 H s 198 2.244111 9 H s
178 -1.980037 7 H s 208 -1.981179 10 H s
73 -1.308515 3 C px 103 1.285407 4 C py
160 -1.023074 6 C px 16 1.008151 1 C py
131 -0.722737 5 C px 44 -0.647768 2 C px
Vector 26 Occ=0.000000D+00 E= 2.947277D-02
MO Center= 6.2D-03, -3.1D-03, 1.3D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.267777 7 H s 188 4.263867 8 H s
198 -4.269732 9 H s 208 4.273465 10 H s
103 -4.133500 4 C py 16 4.108614 1 C py
44 3.943981 2 C px 131 -3.841470 5 C px
73 -3.288037 3 C px 160 3.296840 6 C px
Vector 27 Occ=0.000000D+00 E= 5.515524D-02
MO Center= 7.6D-03, 6.3D-02, 6.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.755742 2 C s 130 15.397421 5 C s
159 -7.813609 6 C s 14 -7.575352 1 C s
101 -6.686134 4 C s 72 -6.463195 3 C s
160 -3.166862 6 C px 73 2.734449 3 C px
15 -2.579454 1 C px 102 2.276278 4 C px
Vector 28 Occ=0.000000D+00 E= 5.659807D-02
MO Center= 4.2D-03, -8.5D-02, 4.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.450719 5 C s 178 -3.335837 7 H s
188 -3.344626 8 H s 198 3.312857 9 H s
208 3.299826 10 H s 43 -3.171388 2 C s
16 2.889213 1 C py 103 2.809900 4 C py
14 -2.543298 1 C s 72 -2.539873 3 C s
Vector 29 Occ=0.000000D+00 E= 5.914883D-02
MO Center= -1.2D-01, 7.1D-02, -3.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.581874 2 C px 131 -0.530929 5 C px
17 0.525559 1 C pz 16 0.504746 1 C py
162 0.496732 6 C pz 75 0.484968 3 C pz
161 0.461717 6 C py 104 0.457345 4 C pz
208 0.373273 10 H s 178 -0.370261 7 H s
Vector 30 Occ=0.000000D+00 E= 6.625207D-02
MO Center= -6.7D-02, 3.3D-02, -1.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.399643 1 C s 159 1.403270 6 C s
72 1.311229 3 C s 101 1.314950 4 C s
10 -0.890460 1 C s 155 -0.892714 6 C s
68 -0.843144 3 C s 97 -0.846061 4 C s
178 -0.797123 7 H s 208 -0.797783 10 H s
Vector 31 Occ=0.000000D+00 E= 8.301207D-02
MO Center= 3.9D-02, -2.6D-02, -1.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.061111 4 C pz 17 2.050344 1 C pz
75 2.056131 3 C pz 162 -2.052858 6 C pz
46 -1.661046 2 C pz 133 1.662462 5 C pz
42 -0.233176 2 C pz 129 0.233758 5 C pz
38 -0.131343 2 C pz 125 0.131363 5 C pz
Vector 32 Occ=0.000000D+00 E= 8.542369D-02
MO Center= 6.2D-02, -2.8D-02, -9.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.661560 3 C pz 17 0.656877 1 C pz
162 0.659923 6 C pz 104 -0.655278 4 C pz
161 -0.221566 6 C py 71 0.218740 3 C pz
100 0.218386 4 C pz 131 0.209930 5 C px
13 -0.196075 1 C pz 158 -0.196018 6 C pz
Vector 33 Occ=0.000000D+00 E= 9.688240D-02
MO Center= 3.5D-02, -1.8D-02, 5.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.800995 7 H s 208 1.791214 10 H s
15 1.573655 1 C px 160 1.517084 6 C px
188 -1.456249 8 H s 198 -1.449224 9 H s
102 1.376962 4 C px 73 1.054952 3 C px
74 -0.932290 3 C py 130 -0.871243 5 C s
Vector 34 Occ=0.000000D+00 E= 1.067418D-01
MO Center= -1.4D-01, 7.4D-02, -4.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.396795 5 C s 43 17.184514 2 C s
160 -5.567076 6 C px 16 5.334858 1 C py
73 5.095021 3 C px 103 -4.917307 4 C py
178 -4.338018 7 H s 208 -4.347873 10 H s
14 -4.200100 1 C s 188 -4.176798 8 H s
Vector 35 Occ=0.000000D+00 E= 1.189040D-01
MO Center= 1.6D-01, -6.3D-02, 2.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -5.906974 1 C px 159 -5.784274 6 C s
43 5.751265 2 C s 161 -5.766693 6 C py
14 5.714929 1 C s 130 -5.292082 5 C s
73 4.536507 3 C px 131 4.340570 5 C px
198 4.206235 9 H s 188 -4.178717 8 H s
Vector 36 Occ=0.000000D+00 E= 1.195222D-01
MO Center= 2.3D-01, -9.0D-02, -1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.728221 3 C px 188 -3.559590 8 H s
103 -3.446685 4 C py 198 -3.348656 9 H s
208 2.799978 10 H s 160 2.749211 6 C px
178 2.757357 7 H s 16 -2.720800 1 C py
43 1.652726 2 C s 130 1.409319 5 C s
Vector 37 Occ=0.000000D+00 E= 1.223830D-01
MO Center= -3.9D-01, 1.9D-01, 1.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.922521 2 C px 131 -15.113902 5 C px
16 12.233050 1 C py 103 -11.914808 4 C py
74 -11.267195 3 C py 161 9.895997 6 C py
132 8.578808 5 C py 178 -8.305305 7 H s
208 8.312795 10 H s 160 7.896634 6 C px
Vector 38 Occ=0.000000D+00 E= 1.331276D-01
MO Center= -2.1D-01, 1.1D-01, 6.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.186142 7 H s 208 -2.153990 10 H s
17 2.039075 1 C pz 162 -2.040557 6 C pz
16 1.706802 1 C py 160 -1.511074 6 C px
75 -1.457161 3 C pz 104 1.453780 4 C pz
44 -1.397084 2 C px 188 1.390984 8 H s
Vector 39 Occ=0.000000D+00 E= 1.331965D-01
MO Center= -1.7D-01, 9.2D-02, 4.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.785846 7 H s 208 2.774790 10 H s
188 -2.359478 8 H s 198 -2.334979 9 H s
16 -1.990237 1 C py 44 1.858342 2 C px
160 1.829544 6 C px 75 -1.547545 3 C pz
104 1.552859 4 C pz 131 1.512011 5 C px
Vector 40 Occ=0.000000D+00 E= 1.403392D-01
MO Center= 1.6D-01, -1.1D-01, 2.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.524050 2 C py 132 -5.335658 5 C py
103 5.235349 4 C py 16 -4.756818 1 C py
43 -4.534770 2 C s 130 -4.374169 5 C s
73 -3.904141 3 C px 160 3.710920 6 C px
198 3.374486 9 H s 74 -3.348484 3 C py
Vector 41 Occ=0.000000D+00 E= 1.412132D-01
MO Center= 7.6D-03, -7.2D-02, 4.6D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -3.706896 5 C pz 46 3.472573 2 C pz
162 1.662703 6 C pz 104 1.653089 4 C pz
17 -1.541931 1 C pz 75 -1.526821 3 C pz
188 0.956360 8 H s 45 0.858781 2 C py
198 0.843724 9 H s 103 0.815397 4 C py
Vector 42 Occ=0.000000D+00 E= 1.421504D-01
MO Center= 8.5D-02, 2.4D-02, -9.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.864907 2 C pz 133 2.539918 5 C pz
73 1.549409 3 C px 75 -1.516714 3 C pz
17 -1.460370 1 C pz 104 -1.385090 4 C pz
160 -1.325070 6 C px 162 -1.320084 6 C pz
198 1.276179 9 H s 188 -1.222359 8 H s
Vector 43 Occ=0.000000D+00 E= 1.454980D-01
MO Center= 2.9D-01, -1.5D-01, 2.7D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.659313 3 C px 15 6.142177 1 C px
102 -5.680605 4 C px 160 -4.849468 6 C px
188 -4.782233 8 H s 198 4.782609 9 H s
103 4.063004 4 C py 161 4.025127 6 C py
178 2.579233 7 H s 208 -2.588750 10 H s
Vector 44 Occ=0.000000D+00 E= 1.504819D-01
MO Center= -4.5D-02, 1.2D-02, -2.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.494615 2 C s 130 -14.185540 5 C s
101 -9.690752 4 C s 72 9.572466 3 C s
159 -9.119158 6 C s 14 8.985658 1 C s
16 -7.579600 1 C py 103 -6.768999 4 C py
74 -6.583399 3 C py 160 -5.474419 6 C px
Vector 45 Occ=0.000000D+00 E= 1.571072D-01
MO Center= -3.5D-03, -3.7D-03, -1.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.739564 5 C s 43 8.513736 2 C s
14 7.690448 1 C s 159 -7.577118 6 C s
72 6.956170 3 C s 101 -6.857679 4 C s
132 -3.963233 5 C py 45 -3.306117 2 C py
44 -2.550408 2 C px 208 1.932280 10 H s
Vector 46 Occ=0.000000D+00 E= 1.851859D-01
MO Center= -7.1D-02, 3.5D-02, 4.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.922667 5 C s 43 11.692732 2 C s
14 -5.341051 1 C s 159 -5.216873 6 C s
72 -4.501601 3 C s 101 -4.359446 4 C s
45 3.538909 2 C py 132 -3.294500 5 C py
161 2.972510 6 C py 15 -2.815730 1 C px
Vector 47 Occ=0.000000D+00 E= 1.965279D-01
MO Center= 2.2D-02, -1.3D-02, 1.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.678287 2 C pz 133 -7.670260 5 C pz
17 -4.608808 1 C pz 75 -4.595859 3 C pz
104 4.591112 4 C pz 162 4.602764 6 C pz
42 -0.707499 2 C pz 129 0.706642 5 C pz
71 0.432334 3 C pz 100 -0.432417 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.033421D-01
MO Center= -3.7D-02, 2.3D-02, -3.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.015741 2 C s 130 47.842681 5 C s
159 -24.716563 6 C s 14 -24.503107 1 C s
101 -21.208314 4 C s 72 -21.081419 3 C s
160 -7.956313 6 C px 73 7.217991 3 C px
15 -5.979880 1 C px 16 5.469346 1 C py
Vector 49 Occ=0.000000D+00 E= 2.099120D-01
MO Center= 6.0D-02, -3.3D-02, 2.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 21.527964 2 C px 131 -18.993265 5 C px
74 -12.725682 3 C py 132 12.663072 5 C py
161 9.575828 6 C py 102 -9.319831 4 C px
103 -8.845462 4 C py 14 -8.654623 1 C s
159 8.609726 6 C s 16 7.753748 1 C py
Vector 50 Occ=0.000000D+00 E= 2.130165D-01
MO Center= -1.3D-01, 6.8D-02, -4.5D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 19.843678 2 C py 161 -18.033607 6 C py
15 -17.449883 1 C px 132 15.451110 5 C py
102 -13.953388 4 C px 74 -13.242640 3 C py
131 12.954900 5 C px 130 -8.690896 5 C s
43 8.296790 2 C s 16 -6.835901 1 C py
Vector 51 Occ=0.000000D+00 E= 2.509428D-01
MO Center= -1.5D-01, 9.0D-02, -2.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.203029 1 C py 160 -5.916101 6 C px
73 -5.668667 3 C px 103 5.517499 4 C py
178 -4.757101 7 H s 208 -4.660940 10 H s
188 4.386038 8 H s 198 4.323959 9 H s
10 3.346701 1 C s 155 3.330210 6 C s
Vector 52 Occ=0.000000D+00 E= 2.628381D-01
MO Center= 5.5D-01, -2.8D-01, -7.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.005391 2 C px 74 -12.870458 3 C py
131 -12.059885 5 C px 132 10.897322 5 C py
103 -10.481760 4 C py 16 9.436660 1 C py
102 -8.203831 4 C px 160 7.737395 6 C px
72 6.348857 3 C s 101 -6.286297 4 C s
Vector 53 Occ=0.000000D+00 E= 2.698688D-01
MO Center= -2.1D-01, 9.3D-02, 9.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.757903 5 C px 73 7.504878 3 C px
161 -7.511133 6 C py 15 -7.428905 1 C px
45 7.329361 2 C py 103 7.251022 4 C py
198 5.357391 9 H s 188 -5.268664 8 H s
44 -4.913967 2 C px 14 3.511871 1 C s
Vector 54 Occ=0.000000D+00 E= 2.714200D-01
MO Center= 1.7D-01, -4.8D-02, -1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.751390 2 C s 130 13.754122 5 C s
103 -8.335360 4 C py 16 7.993587 1 C py
73 7.336442 3 C px 160 -6.799359 6 C px
132 6.668296 5 C py 45 -6.378006 2 C py
188 -4.546935 8 H s 198 -4.443633 9 H s
Vector 55 Occ=0.000000D+00 E= 2.931151D-01
MO Center= -4.7D-01, 2.2D-01, -2.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.222776 2 C s 130 -14.112536 5 C s
16 -11.669700 1 C py 161 -9.954279 6 C py
14 8.616513 1 C s 159 -8.621790 6 C s
103 -8.531744 4 C py 160 -7.203396 6 C px
72 7.065432 3 C s 101 -7.075596 4 C s
Vector 56 Occ=0.000000D+00 E= 3.230075D-01
MO Center= 7.4D-02, -3.7D-02, -4.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.576845 2 C px 131 -22.216781 5 C px
103 -16.282401 4 C py 16 15.856943 1 C py
73 -12.555687 3 C px 160 12.204725 6 C px
132 11.564557 5 C py 45 -10.793690 2 C py
74 -10.276050 3 C py 161 10.269100 6 C py
Vector 57 Occ=0.000000D+00 E= 3.377140D-01
MO Center= 1.5D-01, -8.6D-02, 2.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.449950 3 C s 97 -6.365782 4 C s
10 6.114461 1 C s 155 6.017190 6 C s
40 5.142558 2 C px 127 5.039626 5 C px
98 2.924535 4 C px 11 2.701872 1 C px
69 2.643283 3 C px 128 -2.547739 5 C py
Vector 58 Occ=0.000000D+00 E= 4.024832D-01
MO Center= -2.2D-01, 1.1D-01, 8.7D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.359320 2 C s 130 15.308081 5 C s
16 5.324702 1 C py 160 -5.157701 6 C px
103 -5.033086 4 C py 132 4.982240 5 C py
73 4.693074 3 C px 45 -4.603230 2 C py
10 -3.423932 1 C s 155 -3.378121 6 C s
Vector 59 Occ=0.000000D+00 E= 4.180283D-01
MO Center= -5.5D-03, 1.1D-02, 6.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.863162 2 C s 130 3.849531 5 C s
68 -3.538758 3 C s 97 -3.430581 4 C s
73 3.155050 3 C px 103 -3.035131 4 C py
188 -2.892493 8 H s 198 -2.883558 9 H s
10 2.858592 1 C s 155 2.742544 6 C s
Vector 60 Occ=0.000000D+00 E= 4.266597D-01
MO Center= 1.1D-01, -5.3D-02, 2.9D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.716755 2 C s 130 21.539598 5 C s
159 -10.133090 6 C s 14 -9.978815 1 C s
101 -8.867667 4 C s 72 -8.735596 3 C s
160 -4.274517 6 C px 16 3.681473 1 C py
73 3.322519 3 C px 103 -3.027524 4 C py
Vector 61 Occ=0.000000D+00 E= 4.423921D-01
MO Center= 1.5D-01, -7.4D-02, 2.2D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.299674 3 C s 97 -6.319061 4 C s
10 5.392034 1 C s 155 -5.406341 6 C s
69 -3.976790 3 C px 99 -3.644251 4 C py
12 -3.472247 1 C py 156 -3.466423 6 C px
187 3.370107 8 H s 197 -3.363483 9 H s
Vector 62 Occ=0.000000D+00 E= 4.827029D-01
MO Center= -1.8D-01, 9.5D-02, 1.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.031616 6 C s 10 10.966658 1 C s
97 9.780399 4 C s 68 -9.700968 3 C s
40 5.717449 2 C px 127 -5.648082 5 C px
156 -4.394124 6 C px 69 3.973358 3 C px
12 -3.313702 1 C py 160 -3.223266 6 C px
Vector 63 Occ=0.000000D+00 E= 4.879839D-01
MO Center= -1.8D-01, 9.3D-02, -7.0D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.073293 6 C s 10 7.021744 1 C s
97 6.193145 4 C s 68 -6.148276 3 C s
40 3.436167 2 C px 127 -3.435825 5 C px
156 -2.698931 6 C px 160 -2.517870 6 C px
69 2.441069 3 C px 73 2.366471 3 C px
Vector 64 Occ=0.000000D+00 E= 5.072866D-01
MO Center= 1.1D-01, -5.0D-02, 1.4D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.681769 2 C s 126 -3.693861 5 C s
130 1.356169 5 C s 43 -1.324352 2 C s
160 1.200621 6 C px 155 1.130499 6 C s
73 1.117191 3 C px 10 -1.100744 1 C s
68 -1.078536 3 C s 97 1.066167 4 C s
Vector 65 Occ=0.000000D+00 E= 5.187468D-01
MO Center= -8.5D-02, -1.6D-01, 4.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.804920 5 C s 14 5.318160 1 C s
72 5.149968 3 C s 130 -3.950487 5 C s
160 -3.879653 6 C px 103 -3.593430 4 C py
198 -3.415095 9 H s 208 -3.426983 10 H s
207 -2.861520 10 H s 197 -2.832203 9 H s
Vector 66 Occ=0.000000D+00 E= 5.189275D-01
MO Center= 4.9D-02, 1.7D-01, -5.0D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.906636 2 C s 126 -8.932441 5 C s
73 5.704170 3 C px 43 -5.388948 2 C s
16 4.811892 1 C py 101 4.619141 4 C s
159 4.599437 6 C s 160 4.446689 6 C px
130 3.882670 5 C s 178 -3.815311 7 H s
Vector 67 Occ=0.000000D+00 E= 5.328057D-01
MO Center= 1.3D-01, -5.6D-02, -1.9D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.252728 4 C s 68 9.201383 3 C s
10 7.727453 1 C s 155 -7.710828 6 C s
43 -7.177854 2 C s 130 7.136023 5 C s
101 5.752224 4 C s 72 -5.678271 3 C s
39 5.258586 2 C s 159 5.227227 6 C s
Vector 68 Occ=0.000000D+00 E= 5.363630D-01
MO Center= -1.4D-02, -1.1D-02, -1.6D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.646781 6 C s 10 5.605188 1 C s
68 -5.602791 3 C s 97 -5.625402 4 C s
16 4.197122 1 C py 160 -4.135894 6 C px
103 4.083385 4 C py 73 -4.016849 3 C px
208 -2.980927 10 H s 178 -2.912823 7 H s
Vector 69 Occ=0.000000D+00 E= 5.512887D-01
MO Center= 8.5D-02, -3.8D-02, 6.6D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.929833 3 C pz 100 -0.922251 4 C pz
13 0.877797 1 C pz 158 -0.872087 6 C pz
97 -0.762196 4 C s 155 0.748978 6 C s
68 -0.738849 3 C s 10 0.730667 1 C s
46 -0.547521 2 C pz 133 0.544260 5 C pz
Vector 70 Occ=0.000000D+00 E= 5.581251D-01
MO Center= 8.0D-02, -4.4D-02, 2.9D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.434422 4 C pz 158 0.426064 6 C pz
13 0.422642 1 C pz 71 0.416171 3 C pz
57 -0.373134 2 C dyz 144 0.368624 5 C dyz
96 -0.322725 4 C pz 67 -0.315198 3 C pz
154 -0.316201 6 C pz 9 -0.312572 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.652230D-01
MO Center= -1.1D-01, 5.4D-02, -2.2D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.330719 1 C pz 158 -1.336642 6 C pz
17 -1.238882 1 C pz 162 1.240897 6 C pz
71 -1.230151 3 C pz 100 1.229845 4 C pz
75 1.141404 3 C pz 104 -1.142219 4 C pz
55 0.660768 2 C dxz 142 -0.654080 5 C dxz
Vector 72 Occ=0.000000D+00 E= 5.883270D-01
MO Center= -1.5D-01, 8.7D-02, 3.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.960954 1 C s 155 3.466547 6 C s
68 -3.062189 3 C s 97 -3.026504 4 C s
177 -3.024223 7 H s 207 -2.917974 10 H s
197 2.652177 9 H s 187 2.609175 8 H s
16 2.106407 1 C py 156 -2.092423 6 C px
Vector 73 Occ=0.000000D+00 E= 5.923742D-01
MO Center= -1.5D-01, 7.9D-02, -1.9D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.607427 5 C s 39 9.515356 2 C s
155 8.024994 6 C s 10 -7.873621 1 C s
68 -6.239497 3 C s 97 6.104044 4 C s
43 2.795505 2 C s 130 -2.689510 5 C s
41 -2.656477 2 C py 122 2.647233 5 C s
Vector 74 Occ=0.000000D+00 E= 5.999014D-01
MO Center= -1.6D-01, 8.2D-02, -8.2D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.794504 1 C s 155 -3.794045 6 C s
126 3.250870 5 C s 39 -3.154489 2 C s
161 2.256083 6 C py 131 -2.218305 5 C px
43 -1.971619 2 C s 130 1.894245 5 C s
97 -1.870277 4 C s 16 1.856429 1 C py
Vector 75 Occ=0.000000D+00 E= 6.062402D-01
MO Center= 3.3D-01, -1.6D-01, 1.6D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.400930 2 C px 131 -10.221595 5 C px
74 -7.939225 3 C py 97 6.913786 4 C s
68 -6.814756 3 C s 132 6.583739 5 C py
161 6.564590 6 C py 103 -5.756482 4 C py
102 -5.632538 4 C px 155 -5.533899 6 C s
Vector 76 Occ=0.000000D+00 E= 6.077835D-01
MO Center= -1.3D-01, 4.8D-02, 1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.323593 2 C s 126 12.259608 5 C s
130 -8.713950 5 C s 43 -8.512134 2 C s
14 6.629429 1 C s 159 6.532574 6 C s
72 5.885323 3 C s 101 5.740097 4 C s
10 -3.764247 1 C s 45 -3.645363 2 C py
Vector 77 Occ=0.000000D+00 E= 6.138243D-01
MO Center= 8.3D-02, -4.1D-02, -9.6D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.169262 2 C px 97 3.139334 4 C s
68 -3.079998 3 C s 10 2.908461 1 C s
131 -2.917842 5 C px 155 -2.864866 6 C s
74 -2.284488 3 C py 161 2.107211 6 C py
132 1.740486 5 C py 102 -1.662755 4 C px
Vector 78 Occ=0.000000D+00 E= 6.268893D-01
MO Center= 1.1D-01, -5.8D-02, -3.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.612980 2 C s 130 31.482859 5 C s
159 -12.643344 6 C s 14 -12.491666 1 C s
101 -10.473159 4 C s 72 -10.336960 3 C s
39 -9.368087 2 C s 126 -9.368982 5 C s
97 8.515237 4 C s 68 8.448986 3 C s
Vector 79 Occ=0.000000D+00 E= 6.490630D-01
MO Center= -1.1D-01, 5.5D-02, -6.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.071758 3 C s 97 -1.065639 4 C s
69 -0.926129 3 C px 99 -0.879090 4 C py
39 -0.738820 2 C s 126 0.734142 5 C s
173 0.598841 6 C dyz 86 0.561279 3 C dyz
26 -0.528357 1 C dxz 113 -0.501687 4 C dxz
Vector 80 Occ=0.000000D+00 E= 6.508053D-01
MO Center= -1.9D-04, -2.3D-04, 2.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.865265 2 C pz 133 -3.861412 5 C pz
42 -2.280856 2 C pz 129 2.278047 5 C pz
17 -2.218204 1 C pz 75 -2.223463 3 C pz
104 2.220247 4 C pz 162 2.216437 6 C pz
71 1.107790 3 C pz 100 -1.107843 4 C pz
Vector 81 Occ=0.000000D+00 E= 6.622614D-01
MO Center= 9.9D-02, -4.4D-02, 5.1D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.210335 3 C s 74 9.074573 3 C py
97 8.989348 4 C s 39 8.654537 2 C s
126 -8.548585 5 C s 132 -8.048728 5 C py
44 -7.758196 2 C px 103 7.731720 4 C py
43 -6.846833 2 C s 130 6.815013 5 C s
Vector 82 Occ=0.000000D+00 E= 6.660232D-01
MO Center= -2.3D-01, 1.0D-01, -1.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.929143 5 C px 10 11.666393 1 C s
155 -11.327828 6 C s 68 -10.295360 3 C s
127 -10.265602 5 C px 97 9.874864 4 C s
40 9.319403 2 C px 16 -9.149765 1 C py
161 -9.158691 6 C py 44 -8.642864 2 C px
Vector 83 Occ=0.000000D+00 E= 6.830169D-01
MO Center= 2.1D-01, -2.2D-02, -6.9D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.735653 3 C s 10 -9.377079 1 C s
40 -7.095584 2 C px 97 5.754480 4 C s
127 -5.078310 5 C px 155 -4.510536 6 C s
44 -3.568415 2 C px 41 3.506283 2 C py
69 -3.481901 3 C px 11 -3.222121 1 C px
Vector 84 Occ=0.000000D+00 E= 6.845310D-01
MO Center= 2.9D-02, -1.0D-01, -3.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.622872 2 C px 97 19.124938 4 C s
131 -19.200394 5 C px 155 -18.543136 6 C s
68 -16.467640 3 C s 10 16.297420 1 C s
103 -13.405876 4 C py 16 12.636934 1 C py
132 10.221293 5 C py 74 -9.515327 3 C py
Vector 85 Occ=0.000000D+00 E= 7.476660D-01
MO Center= -2.7D-03, 3.4D-03, -2.6D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.718167 1 C pz 158 -0.717155 6 C pz
71 -0.682387 3 C pz 100 0.682078 4 C pz
26 0.559425 1 C dxz 113 -0.549986 4 C dxz
86 -0.411484 3 C dyz 173 0.405053 6 C dyz
39 0.389277 2 C s 171 -0.383413 6 C dxz
Vector 86 Occ=0.000000D+00 E= 7.731324D-01
MO Center= -1.3D-01, 7.0D-02, 6.0D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.976155 2 C s 126 -16.899468 5 C s
10 -8.734268 1 C s 155 8.705004 6 C s
68 -7.210957 3 C s 97 7.212606 4 C s
160 4.676342 6 C px 16 4.345375 1 C py
12 4.077796 1 C py 73 3.875368 3 C px
Vector 87 Occ=0.000000D+00 E= 7.997091D-01
MO Center= -6.6D-03, 6.3D-03, -1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.057453 3 C s 97 -1.037097 4 C s
155 0.694757 6 C s 10 -0.629210 1 C s
127 0.616733 5 C px 57 -0.593676 2 C dyz
144 0.591634 5 C dyz 40 -0.534902 2 C px
42 0.524244 2 C pz 129 0.514911 5 C pz
Vector 88 Occ=0.000000D+00 E= 8.085483D-01
MO Center= 9.2D-03, -6.1D-03, 1.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.949553 5 C s 39 5.615733 2 C s
156 -3.118770 6 C px 99 -3.076044 4 C py
12 2.947226 1 C py 69 2.958670 3 C px
43 2.252706 2 C s 130 2.230565 5 C s
128 2.199158 5 C py 41 -2.081283 2 C py
Vector 89 Occ=0.000000D+00 E= 8.350858D-01
MO Center= -1.5D-03, -3.0D-03, 1.0D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.695020 3 C s 10 9.201857 1 C s
40 9.050378 2 C px 97 -9.055075 4 C s
127 8.639840 5 C px 155 8.588957 6 C s
41 -4.491287 2 C py 128 -4.342617 5 C py
98 2.507120 4 C px 11 2.488957 1 C px
Vector 90 Occ=0.000000D+00 E= 8.478572D-01
MO Center= 7.7D-02, -2.9D-02, 4.2D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.642832 4 C s 68 -16.370823 3 C s
155 -15.963427 6 C s 10 15.714987 1 C s
127 -10.307125 5 C px 40 10.020790 2 C px
69 7.513948 3 C px 156 -7.258295 6 C px
99 5.763052 4 C py 12 -5.699023 1 C py
Vector 91 Occ=0.000000D+00 E= 9.469547D-01
MO Center= 1.6D-02, 5.2D-02, 7.3D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -6.736242 5 C px 40 6.549276 2 C px
97 4.315332 4 C s 68 -3.876201 3 C s
155 -3.621334 6 C s 128 3.434490 5 C py
10 3.274791 1 C s 41 -3.172036 2 C py
12 2.338137 1 C py 70 -2.117110 3 C py
Vector 92 Occ=0.000000D+00 E= 9.503741D-01
MO Center= 3.3D-01, -2.2D-01, 4.8D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.078452 3 C s 97 3.759664 4 C s
10 -3.705173 1 C s 40 -3.033669 2 C px
155 -2.376770 6 C s 160 2.234583 6 C px
16 -2.221097 1 C py 127 -2.128533 5 C px
73 2.012649 3 C px 103 -1.979064 4 C py
Vector 93 Occ=0.000000D+00 E= 9.569513D-01
MO Center= 8.3D-02, -7.2D-02, -2.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -1.574656 4 C pz 71 1.514677 3 C pz
158 -1.508726 6 C pz 13 1.478142 1 C pz
68 -1.156687 3 C s 126 -0.959053 5 C s
129 0.940618 5 C pz 39 0.873770 2 C s
42 -0.874094 2 C pz 155 0.872529 6 C s
Vector 94 Occ=0.000000D+00 E= 9.638586D-01
MO Center= 7.0D-02, -5.1D-02, -2.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.434825 6 C s 39 2.685718 2 C s
156 2.308145 6 C px 99 2.104067 4 C py
10 1.945585 1 C s 151 -1.654424 6 C s
93 -1.490357 4 C s 68 -1.459154 3 C s
6 -1.434288 1 C s 128 -1.426649 5 C py
Vector 95 Occ=0.000000D+00 E= 9.736597D-01
MO Center= 5.3D-02, -1.6D-03, 1.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.614050 1 C s 155 -1.534241 6 C s
42 1.239846 2 C pz 129 1.188855 5 C pz
113 1.068258 4 C dxz 126 1.072869 5 C s
39 -1.060087 2 C s 26 -1.025911 1 C dxz
40 0.913471 2 C px 71 -0.860423 3 C pz
Vector 96 Occ=0.000000D+00 E= 9.787220D-01
MO Center= -2.3D-03, 2.5D-02, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 46.571995 2 C s 126 -46.594165 5 C s
10 -31.746015 1 C s 155 31.467529 6 C s
68 -30.708640 3 C s 97 30.709851 4 C s
12 15.568726 1 C py 99 15.051022 4 C py
69 14.605254 3 C px 156 14.653757 6 C px
Vector 97 Occ=0.000000D+00 E= 1.008013D+00
MO Center= -3.6D-01, 1.8D-01, -1.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.300010 3 C s 40 4.143143 2 C px
127 4.024161 5 C px 97 -3.769123 4 C s
155 3.216824 6 C s 10 2.957780 1 C s
41 -2.152350 2 C py 128 -2.088486 5 C py
157 -1.852933 6 C py 98 1.693653 4 C px
Vector 98 Occ=0.000000D+00 E= 1.024188D+00
MO Center= -2.6D-02, 2.1D-02, 2.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.088571 2 C s 126 -6.089949 5 C s
10 -3.934999 1 C s 155 3.863572 6 C s
97 3.816886 4 C s 68 -3.739949 3 C s
12 1.944535 1 C py 99 1.854311 4 C py
156 1.858032 6 C px 69 1.794426 3 C px
Vector 99 Occ=0.000000D+00 E= 1.050841D+00
MO Center= -6.0D-02, 2.6D-02, 7.5D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.167307 1 C pz 158 -1.172051 6 C pz
86 1.134524 3 C dyz 173 -1.066868 6 C dyz
113 1.009600 4 C dxz 26 -0.926921 1 C dxz
100 0.913326 4 C pz 71 -0.908071 3 C pz
126 0.736988 5 C s 39 0.648738 2 C s
Vector 100 Occ=0.000000D+00 E= 1.090779D+00
MO Center= -1.1D-01, 5.2D-02, -2.5D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.428836 2 C s 130 7.385836 5 C s
159 -4.164706 6 C s 14 -4.117041 1 C s
101 -3.612861 4 C s 72 -3.571333 3 C s
126 2.749197 5 C s 39 2.511536 2 C s
156 -2.391802 6 C px 53 2.302840 2 C dxx
Vector 101 Occ=0.000000D+00 E= 1.092724D+00
MO Center= 6.3D-03, -2.9D-03, 4.3D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.243111 2 C pz 129 -2.240095 5 C pz
173 -1.171432 6 C dyz 57 -1.075646 2 C dyz
144 -1.039916 5 C dyz 71 -1.018264 3 C pz
100 1.014055 4 C pz 26 -1.008903 1 C dxz
86 -1.011995 3 C dyz 46 -0.929129 2 C pz
Vector 102 Occ=0.000000D+00 E= 1.130126D+00
MO Center= -5.8D-02, 2.6D-02, 2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.711991 2 C s 130 6.668040 5 C s
10 -4.693062 1 C s 155 -4.601469 6 C s
68 -4.252101 3 C s 97 -4.169119 4 C s
132 2.424548 5 C py 103 -2.357881 4 C py
16 2.337554 1 C py 45 -2.299619 2 C py
Vector 103 Occ=0.000000D+00 E= 1.190470D+00
MO Center= 3.7D-02, -1.3D-02, 6.7D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.095800 1 C s 155 -12.015209 6 C s
97 -11.809379 4 C s 68 11.748049 3 C s
69 -5.939985 3 C px 156 -5.927150 6 C px
39 -5.463524 2 C s 126 5.476386 5 C s
11 4.277516 1 C px 98 4.277794 4 C px
Vector 104 Occ=0.000000D+00 E= 1.203765D+00
MO Center= -6.6D-02, 4.4D-02, -6.4D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.872998 1 C s 68 -12.645199 3 C s
155 12.692800 6 C s 97 -12.337575 4 C s
40 7.617449 2 C px 127 7.222111 5 C px
156 4.029110 6 C px 69 3.873229 3 C px
128 -3.811933 5 C py 41 -3.582936 2 C py
Vector 105 Occ=0.000000D+00 E= 1.230579D+00
MO Center= 3.1D-01, -1.5D-01, -4.0D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.911367 2 C s 126 -9.874308 5 C s
68 5.013103 3 C s 97 -5.000321 4 C s
155 -4.366500 6 C s 10 4.333539 1 C s
70 -3.947567 3 C py 130 3.504374 5 C s
43 -3.404454 2 C s 99 -2.935143 4 C py
Vector 106 Occ=0.000000D+00 E= 1.236875D+00
MO Center= -2.5D-01, 1.1D-01, -2.8D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.236809 1 C px 27 -2.953482 1 C dyy
157 2.963701 6 C py 151 2.891645 6 C s
6 -2.873994 1 C s 114 -2.723720 4 C dyy
39 -2.657780 2 C s 126 2.651547 5 C s
155 -2.659430 6 C s 93 -2.637866 4 C s
Vector 107 Occ=0.000000D+00 E= 1.251726D+00
MO Center= 5.2D-02, -3.3D-02, 6.2D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.991812 2 C s 130 4.898405 5 C s
126 4.818931 5 C s 39 4.605261 2 C s
103 -3.015145 4 C py 16 2.924816 1 C py
73 2.648666 3 C px 97 -2.641791 4 C s
160 -2.619907 6 C px 68 -2.575482 3 C s
Vector 108 Occ=0.000000D+00 E= 1.264650D+00
MO Center= -1.0D-03, 2.8D-02, -1.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.464572 3 C s 40 2.442823 2 C px
10 2.309223 1 C s 127 -2.226799 5 C px
97 2.193636 4 C s 155 -2.195949 6 C s
11 1.397002 1 C px 84 -1.284155 3 C dxz
115 1.210880 4 C dyz 98 -1.203854 4 C px
Vector 109 Occ=0.000000D+00 E= 1.270569D+00
MO Center= -1.5D-02, -1.6D-02, -9.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.497956 2 C dyz 97 1.452073 4 C s
144 1.386404 5 C dyz 113 -1.272440 4 C dxz
127 -1.212854 5 C px 26 -1.177349 1 C dxz
155 -1.182411 6 C s 86 -1.040225 3 C dyz
68 1.028604 3 C s 173 -0.977864 6 C dyz
Vector 110 Occ=0.000000D+00 E= 1.300996D+00
MO Center= -1.0D-01, 9.3D-02, -3.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.307402 2 C px 68 -3.856934 3 C s
11 2.710870 1 C px 97 -2.667860 4 C s
127 2.663792 5 C px 41 -2.352441 2 C py
10 2.220277 1 C s 69 2.140528 3 C px
98 2.067876 4 C px 170 -1.848219 6 C dxy
Vector 111 Occ=0.000000D+00 E= 1.303401D+00
MO Center= -3.6D-02, 7.5D-03, 4.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.106457 5 C s 39 6.054265 2 C s
11 -3.653796 1 C px 130 3.284702 5 C s
157 -3.270056 6 C py 43 -3.138272 2 C s
70 -2.972857 3 C py 98 -2.979636 4 C px
97 -2.902827 4 C s 68 2.730392 3 C s
Vector 112 Occ=0.000000D+00 E= 1.308663D+00
MO Center= -2.8D-02, 7.9D-03, -5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.784729 5 C px 40 -2.270787 2 C px
28 1.997364 1 C dyz 115 -1.876938 4 C dyz
155 1.766261 6 C s 173 1.503596 6 C dyz
86 -1.455939 3 C dyz 171 1.433980 6 C dxz
98 1.339740 4 C px 68 1.325890 3 C s
Vector 113 Occ=0.000000D+00 E= 1.311021D+00
MO Center= 2.6D-04, -2.5D-02, 5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 17.387199 2 C px 127 -17.138361 5 C px
97 9.550193 4 C s 10 9.282289 1 C s
155 -9.327998 6 C s 68 -9.176541 3 C s
128 9.166606 5 C py 41 -8.099648 2 C py
11 8.022114 1 C px 98 -7.908599 4 C px
Vector 114 Occ=0.000000D+00 E= 1.345844D+00
MO Center= -1.0D-03, -3.6D-03, 7.7D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.721163 2 C dxz 142 2.717823 5 C dxz
84 1.601589 3 C dxz 171 1.535040 6 C dxz
113 1.464763 4 C dxz 26 1.392089 1 C dxz
144 -1.365783 5 C dyz 57 -1.347829 2 C dyz
39 0.999621 2 C s 126 -0.983616 5 C s
Vector 115 Occ=0.000000D+00 E= 1.355890D+00
MO Center= 8.4D-02, -3.3D-02, 3.0D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.968140 2 C s 130 -15.884000 5 C s
39 15.584813 2 C s 126 15.465549 5 C s
97 -9.769959 4 C s 68 -9.700475 3 C s
10 -8.989465 1 C s 155 -8.959583 6 C s
159 7.849807 6 C s 14 7.766465 1 C s
Vector 116 Occ=0.000000D+00 E= 1.372051D+00
MO Center= -4.8D-02, 1.9D-02, 1.6D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 27.628479 1 C s 155 -27.688560 6 C s
68 -26.897440 3 C s 97 26.923539 4 C s
40 13.829870 2 C px 127 -13.834679 5 C px
69 9.592831 3 C px 156 -9.638500 6 C px
12 -8.364140 1 C py 99 8.029831 4 C py
Vector 117 Occ=0.000000D+00 E= 1.437239D+00
MO Center= 6.8D-02, -5.8D-02, 1.9D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.158421 5 C s 39 9.459368 2 C s
69 2.657616 3 C px 156 -2.518817 6 C px
98 2.162306 4 C px 207 -1.997869 10 H s
197 -1.952244 9 H s 99 -1.921502 4 C py
177 -1.919540 7 H s 187 -1.870941 8 H s
Vector 118 Occ=0.000000D+00 E= 1.458798D+00
MO Center= -9.3D-02, 6.8D-02, 2.8D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.038561 2 C s 126 -11.894978 5 C s
12 5.375937 1 C py 99 5.072770 4 C py
156 4.597252 6 C px 69 4.498281 3 C px
177 -3.643904 7 H s 43 -3.616783 2 C s
160 3.608479 6 C px 130 3.581622 5 C s
Vector 119 Occ=0.000000D+00 E= 1.488924D+00
MO Center= 3.8D-02, -1.6D-02, -3.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 35.035134 2 C s 126 -34.911283 5 C s
68 -22.554903 3 C s 97 22.561935 4 C s
10 -22.059187 1 C s 155 22.081052 6 C s
69 6.934524 3 C px 99 6.570336 4 C py
35 -6.460858 2 C s 122 6.474701 5 C s
Vector 120 Occ=0.000000D+00 E= 1.499847D+00
MO Center= 7.2D-02, -3.5D-02, 2.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.511159 4 C dyz 28 2.392152 1 C dyz
84 2.274964 3 C dxz 171 2.075395 6 C dxz
46 -1.811393 2 C pz 133 1.810879 5 C pz
42 1.639396 2 C pz 129 -1.641247 5 C pz
57 -1.540159 2 C dyz 144 -1.398858 5 C dyz
Vector 121 Occ=0.000000D+00 E= 1.523526D+00
MO Center= 2.9D-02, -1.1D-02, 1.7D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.486316 4 C s 68 -4.272312 3 C s
155 4.211830 6 C s 10 4.139868 1 C s
187 2.551708 8 H s 197 2.550723 9 H s
177 -2.490121 7 H s 207 -2.498650 10 H s
103 1.949463 4 C py 73 -1.869804 3 C px
Vector 122 Occ=0.000000D+00 E= 1.543568D+00
MO Center= 6.4D-01, -3.2D-01, 9.8D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.867087 3 C s 97 11.775193 4 C s
39 11.506709 2 C s 126 -11.455525 5 C s
44 9.231073 2 C px 10 -7.991148 1 C s
155 7.959838 6 C s 103 -7.419042 4 C py
74 -6.840550 3 C py 131 -6.754429 5 C px
Vector 123 Occ=0.000000D+00 E= 1.548146D+00
MO Center= -6.0D-01, 2.6D-01, 1.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.923374 5 C px 44 -11.546016 2 C px
10 -10.539148 1 C s 155 9.669708 6 C s
16 -9.511716 1 C py 161 -8.033027 6 C py
45 7.384429 2 C py 39 6.873456 2 C s
103 6.859003 4 C py 126 -6.796742 5 C s
Vector 124 Occ=0.000000D+00 E= 1.548987D+00
MO Center= -9.5D-03, 4.5D-02, -2.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.607262 2 C px 127 5.907468 5 C px
155 5.552440 6 C s 68 -5.014599 3 C s
97 -4.655897 4 C s 10 3.924760 1 C s
41 -3.571999 2 C py 128 -3.377785 5 C py
186 2.857384 8 H s 27 2.729521 1 C dyy
Vector 125 Occ=0.000000D+00 E= 1.551469D+00
MO Center= -7.8D-02, 4.5D-02, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.332234 2 C dxz 142 -3.254220 5 C dxz
171 -2.518952 6 C dxz 84 2.357102 3 C dxz
26 2.040389 1 C dxz 113 -1.954988 4 C dxz
144 1.697347 5 C dyz 28 -1.646680 1 C dyz
57 -1.589083 2 C dyz 115 1.444660 4 C dyz
Vector 126 Occ=0.000000D+00 E= 1.627525D+00
MO Center= 1.1D+00, -5.8D-01, 1.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.459695 2 C s 126 -17.512750 5 C s
10 -11.154519 1 C s 155 11.209824 6 C s
68 -9.937558 3 C s 97 9.955641 4 C s
99 5.244020 4 C py 69 5.124256 3 C px
156 4.764389 6 C px 12 4.561190 1 C py
Vector 127 Occ=0.000000D+00 E= 1.642551D+00
MO Center= 5.6D-03, -2.3D-03, -6.9D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.608718 2 C s 130 11.517844 5 C s
159 -4.181041 6 C s 14 -4.104476 1 C s
97 3.628975 4 C s 68 3.589226 3 C s
10 3.442224 1 C s 155 3.456513 6 C s
101 -3.417929 4 C s 72 -3.340767 3 C s
Vector 128 Occ=0.000000D+00 E= 1.651538D+00
MO Center= -1.2D+00, 5.8D-01, 4.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.363690 2 C s 126 -7.361925 5 C s
97 6.203804 4 C s 68 -6.166704 3 C s
170 -4.463453 6 C dxy 127 -3.501532 5 C px
10 -3.089448 1 C s 155 3.028197 6 C s
41 -2.820750 2 C py 12 2.791875 1 C py
Vector 129 Occ=0.000000D+00 E= 1.807995D+00
MO Center= -1.0D-01, 5.5D-02, -5.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.775156 9 H s 186 3.752744 8 H s
114 -3.281744 4 C dyy 82 -3.058116 3 C dxx
43 2.413179 2 C s 130 2.411943 5 C s
27 -2.346358 1 C dyy 206 2.161321 10 H s
176 2.150493 7 H s 56 1.966478 2 C dyy
Vector 130 Occ=0.000000D+00 E= 1.829566D+00
MO Center= 8.6D-02, -7.6D-02, 4.5D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 4.141813 10 H s 176 4.102973 7 H s
169 -3.668865 6 C dxx 25 3.551102 1 C dxy
112 -3.514031 4 C dxy 68 3.486692 3 C s
40 -3.346661 2 C px 97 3.219969 4 C s
10 -3.133483 1 C s 127 -2.960784 5 C px
Vector 131 Occ=0.000000D+00 E= 1.883145D+00
MO Center= 1.2D-02, 1.6D-02, -1.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.683321 6 C s 97 7.548670 4 C s
10 7.484927 1 C s 68 -7.333575 3 C s
127 -7.342543 5 C px 40 7.231028 2 C px
156 -4.440175 6 C px 69 4.268667 3 C px
128 3.771851 5 C py 41 -3.503695 2 C py
Vector 132 Occ=0.000000D+00 E= 2.074450D+00
MO Center= -2.6D-02, -3.0D-05, 2.8D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.059351 2 C dxx 140 4.015743 5 C dxx
141 -3.720106 5 C dxy 54 -3.518167 2 C dxy
43 3.475079 2 C s 130 3.451352 5 C s
93 -2.497370 4 C s 64 -2.416938 3 C s
151 -2.399909 6 C s 6 -2.317630 1 C s
Vector 133 Occ=0.000000D+00 E= 2.227942D+00
MO Center= 7.0D-02, -1.9D-02, 3.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.234658 3 C s 82 7.186949 3 C dxx
93 -7.150794 4 C s 114 -7.145798 4 C dyy
6 6.456725 1 C s 151 -6.376684 6 C s
186 -6.392685 8 H s 196 6.339710 9 H s
27 6.053495 1 C dyy 169 -5.984256 6 C dxx
Vector 134 Occ=0.000000D+00 E= 2.264769D+00
MO Center= -9.6D-02, 4.9D-02, -4.6D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -11.583285 6 C dxx 176 -11.599945 7 H s
206 11.522926 10 H s 27 11.151477 1 C dyy
186 10.339457 8 H s 196 -10.265474 9 H s
82 -10.205389 3 C dxx 114 9.669330 4 C dyy
6 8.076382 1 C s 151 -8.059820 6 C s
Vector 135 Occ=0.000000D+00 E= 2.519285D+00
MO Center= -1.2D-02, 8.7D-03, -1.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.072001 2 C s 126 -15.065971 5 C s
10 -10.817556 1 C s 155 10.818590 6 C s
68 -9.901695 3 C s 97 9.903131 4 C s
176 -7.251620 7 H s 206 7.274642 10 H s
186 -7.171308 8 H s 196 7.185831 9 H s
Vector 136 Occ=0.000000D+00 E= 2.629552D+00
MO Center= 6.3D-03, -6.4D-03, 1.2D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.633579 2 C pz 125 0.635932 5 C pz
96 0.622814 4 C pz 9 0.617842 1 C pz
67 0.619970 3 C pz 154 0.620852 6 C pz
34 -0.541577 2 C pz 121 -0.543789 5 C pz
63 -0.532226 3 C pz 92 -0.534445 4 C pz
Vector 137 Occ=0.000000D+00 E= 2.713414D+00
MO Center= 6.1D-03, 4.5D-03, 2.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.119577 7 H s 186 -2.118848 8 H s
196 -2.117894 9 H s 206 2.094510 10 H s
68 -1.692681 3 C s 10 1.559017 1 C s
69 1.530116 3 C px 97 -1.468410 4 C s
99 -1.316151 4 C py 156 1.313983 6 C px
Vector 138 Occ=0.000000D+00 E= 2.722419D+00
MO Center= 6.0D-03, 6.2D-04, 3.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.686367 2 C pz 125 -0.687532 5 C pz
9 0.644755 1 C pz 154 -0.640263 6 C pz
67 0.635716 3 C pz 96 -0.631134 4 C pz
34 -0.570662 2 C pz 121 0.571237 5 C pz
63 -0.523868 3 C pz 5 -0.519822 1 C pz
Vector 139 Occ=0.000000D+00 E= 2.754841D+00
MO Center= -1.0D-01, 5.2D-02, 7.0D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.988106 2 C pz 125 0.985434 5 C pz
34 -0.745296 2 C pz 121 -0.743196 5 C pz
10 0.561527 1 C s 155 -0.553468 6 C s
9 -0.543412 1 C pz 154 -0.545409 6 C pz
42 -0.520844 2 C pz 129 -0.521889 5 C pz
Vector 140 Occ=0.000000D+00 E= 2.808210D+00
MO Center= 9.8D-02, -4.8D-02, 9.8D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.887534 3 C pz 96 -0.889667 4 C pz
9 0.816347 1 C pz 154 0.818426 6 C pz
63 0.649862 3 C pz 92 0.651235 4 C pz
55 0.619199 2 C dxz 142 0.609243 5 C dxz
5 -0.602225 1 C pz 150 -0.603572 6 C pz
Vector 141 Occ=0.000000D+00 E= 2.809333D+00
MO Center= 6.9D-03, -1.4D-02, 1.2D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.087025 2 C s 126 1.865351 5 C s
176 -1.830678 7 H s 186 -1.763232 8 H s
206 -1.752225 10 H s 196 -1.698859 9 H s
43 -1.663478 2 C s 130 -1.649727 5 C s
12 1.335340 1 C py 69 1.319945 3 C px
Vector 142 Occ=0.000000D+00 E= 2.994919D+00
MO Center= 2.2D-01, -1.1D-01, 7.7D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.032507 4 C s 68 2.021530 3 C s
170 -1.054215 6 C dxy 39 -1.026512 2 C s
99 1.007575 4 C py 126 -1.009417 5 C s
155 -0.978401 6 C s 10 -0.960686 1 C s
83 0.917635 3 C dxy 69 -0.893418 3 C px
Vector 143 Occ=0.000000D+00 E= 3.021731D+00
MO Center= -2.2D-01, 1.1D-01, -5.3D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.005300 2 C s 126 5.963841 5 C s
155 -2.846290 6 C s 10 -2.819261 1 C s
97 -2.652380 4 C s 68 -2.623294 3 C s
12 2.518796 1 C py 156 -2.423037 6 C px
69 2.388443 3 C px 99 -2.355150 4 C py
Vector 144 Occ=0.000000D+00 E= 3.117463D+00
MO Center= -1.3D-01, 5.3D-02, -7.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.678262 2 C dxz 142 -1.564525 5 C dxz
171 -1.229800 6 C dxz 9 1.177136 1 C pz
154 -1.151030 6 C pz 67 -1.060804 3 C pz
84 1.048020 3 C dxz 96 1.034945 4 C pz
28 -0.976916 1 C dyz 115 0.869145 4 C dyz
Vector 145 Occ=0.000000D+00 E= 3.125381D+00
MO Center= -2.4D-01, 1.3D-01, 4.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.969641 2 C s 126 -2.947253 5 C s
10 -2.090163 1 C s 155 2.049665 6 C s
68 -1.959715 3 C s 97 1.933863 4 C s
176 -1.154105 7 H s 12 1.134234 1 C py
69 1.112869 3 C px 186 -1.115503 8 H s
Vector 146 Occ=0.000000D+00 E= 3.151653D+00
MO Center= 5.8D-02, -2.6D-02, -5.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.278266 2 C s 130 4.257247 5 C s
159 -1.942759 6 C s 14 -1.926167 1 C s
101 -1.629018 4 C s 141 1.632840 5 C dxy
54 1.603958 2 C dxy 72 -1.603509 3 C s
83 1.513766 3 C dxy 170 1.391661 6 C dxy
Vector 147 Occ=0.000000D+00 E= 3.158186D+00
MO Center= -4.5D-01, 2.3D-01, -2.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.828013 8 H s 196 1.833656 9 H s
176 1.746394 7 H s 206 1.708642 10 H s
53 1.439621 2 C dxx 140 1.252802 5 C dxx
155 -1.117839 6 C s 35 1.109462 2 C s
122 1.091023 5 C s 27 -1.036080 1 C dyy
Vector 148 Occ=0.000000D+00 E= 3.164780D+00
MO Center= 1.3D-01, -6.8D-02, -6.7D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.223548 2 C pz 125 -1.222306 5 C pz
84 0.960935 3 C dxz 115 0.933690 4 C dyz
28 0.779028 1 C dyz 96 0.751296 4 C pz
34 -0.744282 2 C pz 67 -0.747931 3 C pz
121 0.744510 5 C pz 171 0.699673 6 C dxz
Vector 149 Occ=0.000000D+00 E= 3.181445D+00
MO Center= -3.7D-01, 1.9D-01, -3.1D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.327640 4 C s 68 1.282819 3 C s
167 0.948921 6 C dyz 126 0.919357 5 C s
39 -0.880568 2 C s 99 -0.839407 4 C py
196 -0.748759 9 H s 69 -0.737788 3 C px
22 -0.718380 1 C dyz 186 0.700753 8 H s
Vector 150 Occ=0.000000D+00 E= 3.210910D+00
MO Center= 4.4D-01, -2.3D-01, 3.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.764537 4 C s 186 -1.210406 8 H s
155 -1.043205 6 C s 10 -1.021615 1 C s
39 1.026155 2 C s 123 -0.989935 5 C px
156 -0.941036 6 C px 40 -0.925944 2 C px
140 -0.878448 5 C dxx 36 -0.764514 2 C px
Vector 151 Occ=0.000000D+00 E= 3.214630D+00
MO Center= 6.1D-01, -3.0D-01, -3.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.358623 5 C s 39 4.262059 2 C s
68 -3.865836 3 C s 97 3.695211 4 C s
69 2.354045 3 C px 99 2.324120 4 C py
196 2.192925 9 H s 186 -2.037687 8 H s
155 1.545834 6 C s 93 -1.416445 4 C s
Vector 152 Occ=0.000000D+00 E= 3.230949D+00
MO Center= 2.4D-01, -1.1D-01, 1.6D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.253668 3 C s 97 -4.166234 4 C s
196 -3.133839 9 H s 99 -3.114084 4 C py
186 3.079244 8 H s 10 -3.030348 1 C s
69 -3.040220 3 C px 155 2.950129 6 C s
176 -2.730616 7 H s 206 2.732115 10 H s
Vector 153 Occ=0.000000D+00 E= 3.257952D+00
MO Center= -2.3D-01, 1.2D-01, -2.7D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 25.177845 2 C s 126 -25.185892 5 C s
10 -15.522412 1 C s 155 15.564958 6 C s
68 -13.373104 3 C s 97 13.407008 4 C s
156 8.612909 6 C px 12 8.333303 1 C py
69 7.543510 3 C px 99 7.427885 4 C py
Vector 154 Occ=0.000000D+00 E= 3.273491D+00
MO Center= 9.7D-02, -4.7D-02, 9.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.828456 4 C dxz 84 0.735127 3 C dxz
20 -0.723890 1 C dxz 171 -0.719733 6 C dxz
136 -0.700529 5 C dxz 49 0.685109 2 C dxz
78 -0.687584 3 C dxz 165 0.611378 6 C dxz
142 0.604668 5 C dxz 28 -0.590223 1 C dyz
Vector 155 Occ=0.000000D+00 E= 3.344353D+00
MO Center= 2.3D-01, -1.0D-01, 2.8D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.760472 3 C s 93 1.631913 4 C s
6 1.522809 1 C s 68 -1.492087 3 C s
151 1.384206 6 C s 53 -1.149006 2 C dxx
10 -1.106420 1 C s 186 -1.075273 8 H s
140 -1.056829 5 C dxx 141 1.021387 5 C dxy
Vector 156 Occ=0.000000D+00 E= 3.382206D+00
MO Center= -1.7D-01, 7.1D-02, -5.1D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.209716 3 C s 10 3.947191 1 C s
40 3.944012 2 C px 127 3.588979 5 C px
155 3.292475 6 C s 97 -3.238189 4 C s
41 -1.982420 2 C py 128 -1.775072 5 C py
11 1.716742 1 C px 69 1.594084 3 C px
Vector 157 Occ=0.000000D+00 E= 3.390210D+00
MO Center= 5.5D-02, -4.3D-02, -4.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.079413 5 C dyz 51 1.068348 2 C dyz
57 -0.865398 2 C dyz 144 -0.853259 5 C dyz
136 0.549707 5 C dxz 115 -0.531726 4 C dyz
49 0.524585 2 C dxz 84 -0.503838 3 C dxz
109 0.497160 4 C dyz 171 -0.466379 6 C dxz
Vector 158 Occ=0.000000D+00 E= 3.399830D+00
MO Center= -2.1D-01, 7.6D-02, 1.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.334001 4 C s 10 -4.509040 1 C s
127 -3.702063 5 C px 155 -3.608257 6 C s
40 -3.268622 2 C px 68 2.247851 3 C s
128 1.834166 5 C py 98 -1.617859 4 C px
156 -1.516731 6 C px 11 -1.502544 1 C px
Vector 159 Occ=0.000000D+00 E= 3.401478D+00
MO Center= 4.5D-01, -1.8D-01, -1.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.694569 3 C s 97 -10.962238 4 C s
99 -5.230208 4 C py 69 -5.138185 3 C px
39 -4.605719 2 C s 126 4.621603 5 C s
155 -3.414947 6 C s 10 2.619041 1 C s
151 2.440039 6 C s 6 -2.221483 1 C s
Vector 160 Occ=0.000000D+00 E= 3.405331D+00
MO Center= -3.3D-01, 1.8D-01, 4.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.545346 6 C s 10 10.319999 1 C s
12 -5.054662 1 C py 156 -4.569867 6 C px
39 -3.951907 2 C s 126 3.905223 5 C s
68 2.754519 3 C s 97 -2.478219 4 C s
93 2.391876 4 C s 64 -2.365145 3 C s
Vector 161 Occ=0.000000D+00 E= 3.419570D+00
MO Center= -6.2D-02, 3.6D-02, -1.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.859111 1 C dxz 10 0.830604 1 C s
107 -0.812094 4 C dxz 155 -0.800786 6 C s
51 -0.714797 2 C dyz 167 -0.685238 6 C dyz
80 0.673303 3 C dyz 26 -0.609635 1 C dxz
138 0.587884 5 C dyz 129 0.566208 5 C pz
Vector 162 Occ=0.000000D+00 E= 3.464429D+00
MO Center= -3.6D-02, 2.2D-02, 1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.015150 3 C s 97 -1.017217 4 C s
138 0.863609 5 C dyz 171 0.808843 6 C dxz
51 -0.791086 2 C dyz 84 -0.765890 3 C dxz
155 0.714636 6 C s 165 -0.710531 6 C dxz
10 -0.704868 1 C s 127 0.703917 5 C px
Vector 163 Occ=0.000000D+00 E= 3.476505D+00
MO Center= -9.9D-02, 4.8D-02, 2.8D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.481138 4 C s 68 7.427134 3 C s
155 6.582213 6 C s 10 -6.533585 1 C s
99 -4.141100 4 C py 69 -3.917330 3 C px
12 3.835567 1 C py 156 3.638128 6 C px
127 3.447218 5 C px 40 -3.141080 2 C px
Vector 164 Occ=0.000000D+00 E= 3.495588D+00
MO Center= 5.8D-01, -2.8D-01, 7.4D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.194760 3 C dyz 86 -1.164682 3 C dyz
115 -0.911982 4 C dyz 107 0.855831 4 C dxz
109 0.836394 4 C dyz 113 -0.760674 4 C dxz
171 0.745667 6 C dxz 165 -0.659961 6 C dxz
20 0.554511 1 C dxz 26 -0.543342 1 C dxz
Vector 165 Occ=0.000000D+00 E= 3.521708D+00
MO Center= -1.7D-01, 1.2D-01, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.310130 2 C s 126 -9.867248 5 C s
68 -9.665575 3 C s 97 9.397693 4 C s
10 -7.826583 1 C s 155 7.636564 6 C s
69 3.564188 3 C px 12 3.430046 1 C py
6 3.346796 1 C s 41 -3.358970 2 C py
Vector 166 Occ=0.000000D+00 E= 3.522139D+00
MO Center= -3.3D-01, 1.4D-01, -1.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.871285 5 C s 39 8.589695 2 C s
97 8.286832 4 C s 68 -8.114196 3 C s
155 6.783381 6 C s 10 -6.681797 1 C s
12 2.988399 1 C py 69 2.986808 3 C px
151 -2.885223 6 C s 6 2.849065 1 C s
Vector 167 Occ=0.000000D+00 E= 3.574755D+00
MO Center= -7.6D-02, 5.7D-02, -5.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.419752 1 C s 155 -9.163711 6 C s
39 -6.212047 2 C s 40 5.826709 2 C px
126 5.724273 5 C s 82 -5.121204 3 C dxx
186 4.898949 8 H s 196 -4.872669 9 H s
112 -4.312407 4 C dxy 127 -4.175435 5 C px
Vector 168 Occ=0.000000D+00 E= 3.580516D+00
MO Center= 4.3D-02, -5.0D-02, 5.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.806503 5 C s 39 3.216670 2 C s
155 -2.736610 6 C s 43 -2.395618 2 C s
97 -2.289856 4 C s 130 -2.263562 5 C s
122 -1.719937 5 C s 35 -1.569123 2 C s
68 -1.472066 3 C s 145 -1.411004 5 C dzz
Vector 169 Occ=0.000000D+00 E= 3.619858D+00
MO Center= -2.1D-01, 1.0D-01, -4.7D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.606573 6 C dxz 28 1.592464 1 C dyz
115 1.354428 4 C dyz 42 1.322971 2 C pz
129 -1.319799 5 C pz 84 1.253203 3 C dxz
144 -1.153727 5 C dyz 158 1.046688 6 C pz
13 -1.039665 1 C pz 165 -0.937199 6 C dxz
Vector 170 Occ=0.000000D+00 E= 3.631593D+00
MO Center= 1.4D-01, -7.8D-02, 5.7D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.757642 2 C s 126 -1.765166 5 C s
142 1.452304 5 C dxz 55 1.435891 2 C dxz
136 -1.167876 5 C dxz 49 -1.159808 2 C dxz
113 0.710230 4 C dxz 57 -0.706195 2 C dyz
144 -0.702123 5 C dyz 84 0.633927 3 C dxz
Vector 171 Occ=0.000000D+00 E= 3.659460D+00
MO Center= -4.2D-02, 2.2D-02, 1.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.279845 2 C s 126 -6.256867 5 C s
27 -4.370840 1 C dyy 169 3.954068 6 C dxx
6 -3.769906 1 C s 151 3.782186 6 C s
176 3.755404 7 H s 206 -3.747737 10 H s
114 3.629697 4 C dyy 82 -3.245792 3 C dxx
Vector 172 Occ=0.000000D+00 E= 3.693657D+00
MO Center= 1.5D-01, -7.0D-02, 3.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 -1.986968 5 C dxz 55 1.911923 2 C dxz
136 1.149676 5 C dxz 49 -1.103548 2 C dxz
57 -1.069701 2 C dyz 84 1.046050 3 C dxz
113 -1.037507 4 C dxz 43 -1.018747 2 C s
130 -1.005780 5 C s 144 0.874318 5 C dyz
Vector 173 Occ=0.000000D+00 E= 3.703316D+00
MO Center= -5.0D-02, -1.1D-02, 2.6D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.064918 2 C s 130 4.986457 5 C s
140 4.025237 5 C dxx 53 3.840767 2 C dxx
54 -3.628964 2 C dxy 141 -3.419603 5 C dxy
93 -3.032252 4 C s 39 2.971935 2 C s
64 -2.856910 3 C s 151 -2.589311 6 C s
Vector 174 Occ=0.000000D+00 E= 3.719393D+00
MO Center= -3.1D-01, 1.9D-01, -4.0D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.698872 5 C s 39 10.594750 2 C s
10 -7.059426 1 C s 155 7.068967 6 C s
68 -6.450787 3 C s 97 6.320641 4 C s
169 -6.288975 6 C dxx 25 -5.843327 1 C dxy
206 5.704235 10 H s 176 -5.664445 7 H s
Vector 175 Occ=0.000000D+00 E= 3.735840D+00
MO Center= 8.4D-02, -1.1D-01, 4.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.445223 4 C dxy 169 2.384203 6 C dxx
97 2.363832 4 C s 196 2.317941 9 H s
206 -2.298073 10 H s 141 2.166834 5 C dxy
114 -1.956290 4 C dyy 25 -1.922540 1 C dxy
176 -1.808712 7 H s 155 -1.614669 6 C s
Vector 176 Occ=0.000000D+00 E= 3.757975D+00
MO Center= 1.1D-01, 3.3D-02, -9.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.811909 3 C s 97 -8.499428 4 C s
10 -7.354798 1 C s 155 7.095315 6 C s
82 -6.149735 3 C dxx 114 5.700733 4 C dyy
186 5.405486 8 H s 196 -4.940555 9 H s
27 4.793211 1 C dyy 40 -4.644456 2 C px
Vector 177 Occ=0.000000D+00 E= 3.899602D+00
MO Center= 8.0D-02, -4.1D-02, -9.0D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.009272 2 C s 126 -6.020048 5 C s
141 4.978372 5 C dxy 54 -4.905659 2 C dxy
83 4.727107 3 C dxy 53 4.416244 2 C dxx
140 -4.318892 5 C dxx 170 -4.229173 6 C dxy
186 -4.174646 8 H s 196 4.194089 9 H s
Vector 178 Occ=0.000000D+00 E= 3.941350D+00
MO Center= -5.3D-01, 2.6D-01, -8.9D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.138509 2 C s 126 -1.140315 5 C s
181 0.647696 7 H pz 211 0.649291 10 H pz
68 -0.559965 3 C s 97 0.553904 4 C s
184 -0.528939 7 H pz 214 -0.529734 10 H pz
171 -0.515297 6 C dxz 196 0.505548 9 H s
Vector 179 Occ=0.000000D+00 E= 3.964014D+00
MO Center= 4.9D-01, -2.5D-01, 1.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -0.651330 9 H pz 191 -0.642861 8 H pz
27 0.618045 1 C dyy 206 0.612769 10 H s
176 -0.609666 7 H s 204 0.571430 9 H pz
169 -0.563071 6 C dxx 194 0.563743 8 H pz
109 -0.543848 4 C dyz 115 0.519710 4 C dyz
Vector 180 Occ=0.000000D+00 E= 3.975917D+00
MO Center= -2.1D-02, -7.8D-02, -1.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.649897 1 C dyy 206 5.649661 10 H s
176 -5.609268 7 H s 196 -5.255894 9 H s
114 5.198900 4 C dyy 186 5.112889 8 H s
169 -4.865644 6 C dxx 82 -4.543345 3 C dxx
6 3.891960 1 C s 64 -3.800162 3 C s
Vector 181 Occ=0.000000D+00 E= 3.981774D+00
MO Center= 1.4D-01, -5.9D-02, 4.9D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.616513 3 C dxz 171 -0.603824 6 C dxz
191 0.605634 8 H pz 201 -0.597489 9 H pz
194 -0.557752 8 H pz 115 0.551826 4 C dyz
181 -0.549804 7 H pz 204 0.549973 9 H pz
211 0.552273 10 H pz 28 -0.546948 1 C dyz
Vector 182 Occ=0.000000D+00 E= 3.984195D+00
MO Center= -5.7D-02, 1.2D-01, 1.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.447359 3 C s 10 4.418883 1 C s
155 4.124200 6 C s 97 -3.972067 4 C s
40 2.877455 2 C px 127 2.285261 5 C px
41 -1.474987 2 C py 11 1.346110 1 C px
151 -1.351610 6 C s 186 1.298892 8 H s
Vector 183 Occ=0.000000D+00 E= 4.007074D+00
MO Center= -1.4D-01, 7.7D-02, 5.6D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.629829 7 H pz 211 -0.629538 10 H pz
191 0.588878 8 H pz 184 -0.584344 7 H pz
201 -0.585915 9 H pz 214 0.583911 10 H pz
194 -0.542808 8 H pz 204 0.540129 9 H pz
28 0.455731 1 C dyz 171 0.452155 6 C dxz
Vector 184 Occ=0.000000D+00 E= 4.030797D+00
MO Center= 5.1D-01, -2.6D-01, 1.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 4.236369 8 H s 196 4.256445 9 H s
114 -3.163181 4 C dyy 82 -3.023596 3 C dxx
206 2.485826 10 H s 39 -2.438007 2 C s
126 -2.432088 5 C s 176 2.430790 7 H s
169 -2.174600 6 C dxx 27 -2.084232 1 C dyy
Vector 185 Occ=0.000000D+00 E= 4.048770D+00
MO Center= -4.4D-01, 2.3D-01, -7.3D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.865395 7 H s 206 3.823063 10 H s
27 -2.394438 1 C dyy 169 -2.253507 6 C dxx
152 2.033927 6 C px 8 -2.002963 1 C py
170 -1.691093 6 C dxy 6 -1.430281 1 C s
151 -1.403383 6 C s 212 1.399110 10 H px
Vector 186 Occ=0.000000D+00 E= 4.086284D+00
MO Center= -4.5D-02, 3.2D-02, 4.8D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.529365 1 C s 68 2.522716 3 C s
97 2.515582 4 C s 155 2.527994 6 C s
39 -2.178656 2 C s 126 -2.096420 5 C s
43 2.073524 2 C s 130 2.040471 5 C s
140 1.656959 5 C dxx 53 1.591599 2 C dxx
Vector 187 Occ=0.000000D+00 E= 4.182535D+00
MO Center= -5.9D-01, 2.9D-01, -6.0D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.994721 4 C s 68 2.978295 3 C s
127 2.446456 5 C px 157 -2.446964 6 C py
11 -2.296891 1 C px 41 2.104197 2 C py
186 1.779985 8 H s 196 -1.781213 9 H s
114 1.692514 4 C dyy 83 -1.666911 3 C dxy
Vector 188 Occ=0.000000D+00 E= 4.195739D+00
MO Center= 9.2D-01, -4.7D-01, 1.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.332301 4 C s 68 -8.286063 3 C s
40 8.138899 2 C px 127 -7.912716 5 C px
155 -6.397883 6 C s 10 6.351507 1 C s
98 -4.799718 4 C px 82 4.335972 3 C dxx
186 -4.344892 8 H s 196 4.330659 9 H s
Vector 189 Occ=0.000000D+00 E= 4.214788D+00
MO Center= -2.8D-01, 1.3D-01, 6.7D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.163960 2 C s 126 6.149872 5 C s
169 5.910382 6 C dxx 10 5.825895 1 C s
155 -5.836644 6 C s 176 5.840983 7 H s
206 -5.794852 10 H s 27 -5.742375 1 C dyy
6 -4.693901 1 C s 151 4.679826 6 C s
Vector 190 Occ=0.000000D+00 E= 4.251778D+00
MO Center= -5.0D-02, 2.7D-02, -8.0D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.891288 6 C dxx 82 -1.833877 3 C dxx
123 1.733372 5 C px 36 1.704560 2 C px
196 1.614737 9 H s 186 1.564113 8 H s
114 -1.502440 4 C dyy 206 -1.469084 10 H s
151 1.433249 6 C s 112 1.418472 4 C dxy
Vector 191 Occ=0.000000D+00 E= 4.447277D+00
MO Center= 4.0D-01, -2.1D-01, 3.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.270288 2 C s 126 -5.277314 5 C s
97 4.282063 4 C s 68 -4.259576 3 C s
10 -2.882126 1 C s 155 2.890663 6 C s
196 -2.360732 9 H s 186 2.321101 8 H s
95 -2.139851 4 C py 112 -1.781874 4 C dxy
Vector 192 Occ=0.000000D+00 E= 4.516348D+00
MO Center= -4.7D-01, 2.3D-01, -4.3D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.587547 2 C px 155 -3.531240 6 C s
10 3.492276 1 C s 131 -3.368324 5 C px
206 2.759040 10 H s 176 -2.704277 7 H s
97 2.293183 4 C s 68 -2.273332 3 C s
8 2.255220 1 C py 103 -2.112197 4 C py
Vector 193 Occ=0.000000D+00 E= 4.624226D+00
MO Center= 8.2D-02, -3.7D-02, 8.2D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.348013 2 C s 130 4.338629 5 C s
68 2.088206 3 C s 97 2.066584 4 C s
10 1.969839 1 C s 155 1.909785 6 C s
39 -1.839866 2 C s 176 -1.820256 7 H s
126 -1.798583 5 C s 206 -1.797213 10 H s
Vector 194 Occ=0.000000D+00 E= 4.835039D+00
MO Center= 1.0D-01, -5.2D-02, 5.0D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.229299 2 C px 131 -3.188723 5 C px
169 2.989361 6 C dxx 36 -2.871122 2 C px
25 2.830170 1 C dxy 123 2.772914 5 C px
112 2.276462 4 C dxy 103 -2.161516 4 C py
82 2.147064 3 C dxx 16 2.047994 1 C py
Vector 195 Occ=0.000000D+00 E= 4.904693D+00
MO Center= -8.4D-01, 4.3D-01, -3.0D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.906740 3 C s 97 2.828647 4 C s
40 -2.360565 2 C px 10 -2.346923 1 C s
127 -2.346043 5 C px 155 -2.264045 6 C s
169 -1.467953 6 C dxx 41 1.229789 2 C py
141 -1.195086 5 C dxy 25 1.186576 1 C dxy
Vector 196 Occ=0.000000D+00 E= 4.932408D+00
MO Center= 8.2D-01, -4.2D-01, 1.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.532721 5 C dxx 53 2.290345 2 C dxx
54 -2.078488 2 C dxy 122 1.891703 5 C s
35 1.877892 2 C s 141 -1.754791 5 C dxy
93 -1.701178 4 C s 64 -1.689492 3 C s
65 1.650978 3 C px 94 1.572425 4 C px
Vector 197 Occ=0.000000D+00 E= 4.994186D+00
MO Center= 6.0D-01, -3.0D-01, 6.6D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -4.719733 4 C dyy 82 4.367934 3 C dxx
186 -3.965121 8 H s 196 3.949325 9 H s
83 3.140721 3 C dxy 64 2.736739 3 C s
93 -2.747338 4 C s 112 2.188819 4 C dxy
126 -2.131711 5 C s 39 2.117356 2 C s
Vector 198 Occ=0.000000D+00 E= 5.038549D+00
MO Center= -8.6D-01, 4.2D-01, -3.8D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.837134 1 C dyy 169 -4.718155 6 C dxx
176 -3.812376 7 H s 206 3.795190 10 H s
40 3.587163 2 C px 127 -3.484154 5 C px
6 3.384271 1 C s 151 -3.387936 6 C s
170 -2.777899 6 C dxy 25 -2.506880 1 C dxy
Vector 199 Occ=0.000000D+00 E= 5.100475D+00
MO Center= 1.0D-01, -3.9D-02, 1.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.981171 2 C dxx 140 -3.912805 5 C dxx
54 -3.874233 2 C dxy 141 3.850075 5 C dxy
64 -2.494971 3 C s 93 2.447336 4 C s
6 -2.223850 1 C s 151 2.176000 6 C s
35 2.148506 2 C s 94 -2.099371 4 C px
Vector 200 Occ=0.000000D+00 E= 8.478264D+00
MO Center= -9.4D-02, 4.9D-02, -1.0D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.410427 1 C s 151 3.397833 6 C s
64 3.084819 3 C s 93 3.073949 4 C s
35 3.051676 2 C s 122 3.046771 5 C s
39 1.943761 2 C s 126 1.928766 5 C s
43 -1.773650 2 C s 130 -1.768230 5 C s
Vector 201 Occ=0.000000D+00 E= 8.700132D+00
MO Center= -2.4D-02, 1.2D-02, -6.3D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.541214 3 C s 93 -3.556548 4 C s
6 3.515288 1 C s 151 3.492303 6 C s
10 2.928197 1 C s 155 2.938204 6 C s
97 -2.735662 4 C s 68 -2.718216 3 C s
21 -1.627720 1 C dyy 23 -1.621284 1 C dzz
Vector 202 Occ=0.000000D+00 E= 8.715526D+00
MO Center= 1.6D-01, -7.8D-02, 8.3D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.618522 2 C s 126 -4.602555 5 C s
35 3.921870 2 C s 122 -3.915794 5 C s
64 2.550458 3 C s 93 -2.526297 4 C s
151 -1.919588 6 C s 52 -1.895414 2 C dzz
139 1.891667 5 C dzz 6 1.876670 1 C s
Vector 203 Occ=0.000000D+00 E= 8.910807D+00
MO Center= 4.2D-02, -2.0D-02, -1.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.908851 3 C s 97 -4.900373 4 C s
10 -4.228881 1 C s 155 4.233114 6 C s
44 -3.734222 2 C px 131 3.669647 5 C px
64 3.057268 3 C s 93 -3.053395 4 C s
6 -3.013781 1 C s 151 3.020196 6 C s
Vector 204 Occ=0.000000D+00 E= 8.962980D+00
MO Center= -2.1D-01, 9.0D-02, -7.4D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.534371 5 C s 39 6.438458 2 C s
155 5.604098 6 C s 10 -5.558032 1 C s
97 4.743239 4 C s 68 -4.676852 3 C s
151 3.126055 6 C s 6 -3.095936 1 C s
93 2.492358 4 C s 64 -2.446018 3 C s
Vector 205 Occ=0.000000D+00 E= 9.021741D+00
MO Center= 1.2D-01, -4.5D-02, 1.8D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.788222 2 C s 130 5.787668 5 C s
39 -5.173616 2 C s 126 -5.058620 5 C s
35 -3.694838 2 C s 122 -3.661056 5 C s
68 3.276056 3 C s 97 3.193472 4 C s
14 -2.701219 1 C s 159 -2.711244 6 C s
Vector 206 Occ=0.000000D+00 E= 3.424419D+01
MO Center= -2.2D-02, 8.4D-03, 7.6D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.545857 2 C s 130 4.542666 5 C s
39 -3.986722 2 C s 126 -3.949935 5 C s
35 -3.156770 2 C s 122 -3.165217 5 C s
31 2.533664 2 C s 118 2.535144 5 C s
6 -2.462595 1 C s 151 -2.467683 6 C s
Vector 207 Occ=0.000000D+00 E= 3.478537D+01
MO Center= -2.9D-02, 1.7D-02, -1.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.166078 1 C s 10 3.165862 1 C s
64 -3.170362 3 C s 93 -3.165761 4 C s
151 3.163404 6 C s 155 3.176092 6 C s
68 -3.060123 3 C s 97 -3.068308 4 C s
2 -2.263031 1 C s 147 -2.258446 6 C s
Vector 208 Occ=0.000000D+00 E= 3.594071D+01
MO Center= 8.6D-02, -4.2D-02, 1.9D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.647570 2 C s 122 -3.634612 5 C s
39 3.527127 2 C s 126 -3.502502 5 C s
31 -2.510012 2 C s 118 2.498642 5 C s
97 -2.439018 4 C s 68 2.424069 3 C s
64 2.315497 3 C s 93 -2.310451 4 C s
Vector 209 Occ=0.000000D+00 E= 3.642053D+01
MO Center= 3.9D-02, -3.3D-02, 1.6D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.571828 2 C s 130 -5.569277 5 C s
126 5.387921 5 C s 39 5.296097 2 C s
97 -3.855366 4 C s 68 -3.828658 3 C s
155 -3.523628 6 C s 10 -3.423570 1 C s
64 -3.269467 3 C s 93 -3.284829 4 C s
Vector 210 Occ=0.000000D+00 E= 3.648616D+01
MO Center= -9.3D-02, 4.6D-02, -1.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.945796 1 C s 155 -4.913980 6 C s
97 4.575647 4 C s 68 -4.550888 3 C s
6 3.893300 1 C s 44 3.856863 2 C px
151 -3.873921 6 C s 131 -3.776484 5 C px
93 3.618511 4 C s 64 -3.588096 3 C s
Vector 211 Occ=0.000000D+00 E= 3.718129D+01
MO Center= 5.5D-03, 1.1D-02, -1.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.639913 2 C s 126 -6.556738 5 C s
68 -4.351989 3 C s 10 -4.280833 1 C s
97 4.290985 4 C s 155 4.220213 6 C s
6 -3.812477 1 C s 64 -3.777589 3 C s
151 3.736710 6 C s 93 3.701365 4 C s
center of mass
--------------
x = -0.00440178 y = 0.00278246 z = 0.00001075
moments of inertia (a.u.)
------------------
218.430525381715 90.535409190841 0.358174336726
90.535409190841 354.598785291043 1.329666943236
0.358174336726 1.329666943236 572.907816449892
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.043930 0.075123 0.075123 -0.194175
1 0 1 0 0.028591 -0.048742 -0.048742 0.126075
1 0 0 1 0.000690 -0.001125 -0.001125 0.002940
2 2 0 0 -22.595909 -114.892971 -114.892971 207.190032
2 1 1 0 -1.150030 25.713025 25.713025 -52.576080
2 1 0 1 -0.004093 0.100286 0.100286 -0.204665
2 0 2 0 -24.323852 -76.218319 -76.218319 128.112786
2 0 1 1 -0.018050 0.374957 0.374957 -0.767965
2 0 0 2 -28.463069 -14.250100 -14.250100 0.037131
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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=C6H4 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.763482 2.380063 0.015778 -0.012977 -0.009269 0.002377
2 C 0.674828 1.324473 -0.011787 0.010516 -0.003727 -0.000252
3 C 2.957092 0.070342 -0.037052 -0.003502 0.002523 -0.002601
4 C 1.724237 -2.402322 0.040211 -0.004023 0.001775 0.002462
5 C -0.654943 -1.340835 0.012252 0.009102 -0.007166 0.000408
6 C -2.961079 -0.017529 -0.019762 -0.000197 0.016475 -0.002525
7 H -2.465205 4.304948 0.035480 0.000255 0.000736 -0.000203
8 H 4.915806 0.681288 -0.069530 0.001184 0.000914 0.000385
9 H 2.417346 -4.333967 0.077721 0.000012 -0.001597 -0.000320
10 H -4.922047 -0.611353 -0.038567 -0.000371 -0.000664 0.000269
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.08 | 54.83 |
----------------------------------------
| WALL | 0.08 | 54.82 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -230.88587263 -1.8D-02 0.00864 0.00216 0.04947 0.09289 721.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40610 0.00776
2 Stretch 1 6 1.41835 -0.00864
3 Stretch 1 7 1.08423 0.00060
4 Stretch 2 3 1.37812 -0.00369
5 Stretch 2 5 1.57627 -0.00211
6 Stretch 3 4 1.46267 0.00090
7 Stretch 3 8 1.08589 0.00140
8 Stretch 4 5 1.37871 -0.00364
9 Stretch 4 9 1.08618 0.00150
10 Stretch 5 6 1.40710 0.00793
11 Stretch 6 10 1.08428 0.00055
12 Bend 1 2 3 174.61954 -0.00084
13 Bend 1 2 5 86.88872 -0.00188
14 Bend 1 6 5 93.29623 0.00204
15 Bend 1 6 10 133.39213 -0.00074
16 Bend 2 1 6 93.12508 0.00197
17 Bend 2 1 7 133.44063 -0.00125
18 Bend 2 3 4 92.27218 -0.00101
19 Bend 2 3 8 133.89010 0.00023
20 Bend 2 5 4 87.53411 0.00092
21 Bend 2 5 6 86.66217 -0.00215
22 Bend 3 2 5 87.73082 0.00104
23 Bend 3 4 5 92.43789 -0.00096
24 Bend 3 4 9 133.77049 0.00076
25 Bend 4 3 8 133.83063 0.00078
26 Bend 4 5 6 174.19622 -0.00122
27 Bend 5 4 9 133.78648 0.00020
28 Bend 5 6 10 133.30701 -0.00130
29 Bend 6 1 7 133.43118 -0.00072
30 Torsion 1 2 3 4 -1.18824 -0.00038
31 Torsion 1 2 3 8 179.71330 -0.00007
32 Torsion 1 2 5 4 -178.79448 0.00031
33 Torsion 1 2 5 6 1.23421 0.00030
34 Torsion 1 6 5 2 -1.22377 -0.00055
35 Torsion 1 6 5 4 -1.50729 -0.00041
36 Torsion 2 1 6 5 1.37162 0.00045
37 Torsion 2 1 6 10 -179.35781 0.00003
38 Torsion 2 3 4 5 1.30398 0.00030
39 Torsion 2 3 4 9 -179.46422 0.00000
40 Torsion 2 5 4 3 -1.14019 -0.00024
41 Torsion 2 5 4 9 179.62821 0.00005
42 Torsion 2 5 6 10 179.50463 -0.00013
43 Torsion 3 2 1 6 -1.17628 -0.00041
44 Torsion 3 2 1 7 179.42116 -0.00001
45 Torsion 3 2 5 4 1.21001 0.00032
46 Torsion 3 2 5 6 -178.76129 0.00031
47 Torsion 3 4 5 6 -0.85689 -0.00037
48 Torsion 4 3 2 5 -1.14038 -0.00024
49 Torsion 4 5 6 10 179.22111 -0.00000
50 Torsion 5 2 1 6 -1.22417 -0.00055
51 Torsion 5 2 1 7 179.37328 -0.00015
52 Torsion 5 2 3 8 179.76115 0.00007
53 Torsion 5 4 3 8 -179.59666 -0.00002
54 Torsion 5 6 1 7 -179.22573 0.00005
55 Torsion 6 5 4 9 179.91150 -0.00008
56 Torsion 7 1 6 10 0.04484 -0.00037
57 Torsion 8 3 4 9 -0.36486 -0.00031
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.01914E-06
Largest S eigenvalue : 8.53184E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.02D-06 1.94D-06 8.53D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 721.9
Time prior to 1st pass: 721.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230738
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.8861387959 -4.21D+02 2.66D-04 1.67D-03 742.3
d= 0,ls=0.0,diis 2 -230.8864220924 -2.83D-04 7.17D-05 1.27D-04 762.6
d= 0,ls=0.0,diis 3 -230.8864005210 2.16D-05 5.29D-05 2.89D-04 783.0
d= 0,ls=0.0,diis 4 -230.8864330073 -3.25D-05 1.87D-05 5.35D-05 803.3
d= 0,ls=0.0,diis 5 -230.8864401889 -7.18D-06 6.70D-06 4.90D-06 823.7
d= 0,ls=0.0,diis 6 -230.8864408327 -6.44D-07 2.36D-06 2.95D-07 844.0
Total DFT energy = -230.886440832652
One electron energy = -686.181024529058
Coulomb energy = 298.902532480036
Exchange-Corr. energy = -33.961875202898
Nuclear repulsion energy = 190.353926419269
Numeric. integr. density = 40.000015006921
Total iterative time = 122.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.021321D+01
MO Center= -1.4D+00, 3.7D-01, -2.7D-03, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.471463 6 C s 147 0.377842 6 C s
1 0.311470 1 C s 2 0.249777 1 C s
151 0.037573 6 C s 155 0.036949 6 C s
Vector 2 Occ=2.000000D+00 E=-1.021277D+01
MO Center= -1.1D+00, 8.7D-01, 7.1D-04, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.471579 1 C s 2 0.377563 1 C s
146 -0.311671 6 C s 147 -0.249380 6 C s
6 0.043464 1 C s 10 0.043331 1 C s
155 -0.031361 6 C s 151 -0.031107 6 C s
Vector 3 Occ=2.000000D+00 E=-1.021218D+01
MO Center= 1.1D+00, -9.1D-01, 7.8D-03, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.481303 4 C s 89 0.385724 4 C s
59 0.296040 3 C s 60 0.237427 3 C s
93 0.038580 4 C s 97 0.037925 4 C s
Vector 4 Occ=2.000000D+00 E=-1.021181D+01
MO Center= 1.4D+00, -3.2D-01, -6.0D-03, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.481414 3 C s 60 0.385461 3 C s
88 -0.296230 4 C s 89 -0.237012 4 C s
64 0.043847 3 C s 68 0.043311 3 C s
93 -0.029525 4 C s 97 -0.029372 4 C s
Vector 5 Occ=2.000000D+00 E=-1.019052D+01
MO Center= 3.1D-01, 6.1D-01, -5.2D-03, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.546592 2 C s 31 0.438023 2 C s
117 0.143118 5 C s 118 0.115117 5 C s
39 0.056480 2 C s 43 -0.049414 2 C s
35 0.036749 2 C s 130 -0.036009 5 C s
Vector 6 Occ=2.000000D+00 E=-1.019025D+01
MO Center= -3.1D-01, -6.2D-01, 5.6D-03, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.546639 5 C s 118 0.437822 5 C s
30 -0.143277 2 C s 31 -0.114330 2 C s
126 0.052845 5 C s 122 0.039536 5 C s
130 -0.036356 5 C s
Vector 7 Occ=2.000000D+00 E=-9.277353D-01
MO Center= -2.0D-02, 1.1D-02, 4.6D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.247989 2 C s 122 0.247434 5 C s
6 0.180988 1 C s 151 0.181124 6 C s
64 0.175392 3 C s 93 0.175545 4 C s
31 -0.094035 2 C s 118 -0.093867 5 C s
2 -0.065714 1 C s 147 -0.065707 6 C s
Vector 8 Occ=2.000000D+00 E=-8.121068D-01
MO Center= -9.7D-03, 6.3D-03, 5.3D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.240398 1 C s 64 -0.239720 3 C s
93 -0.239862 4 C s 151 0.240502 6 C s
36 -0.102705 2 C px 123 -0.103023 5 C px
10 0.090297 1 C s 155 0.089607 6 C s
68 -0.088689 3 C s 2 -0.088214 1 C s
Vector 9 Occ=2.000000D+00 E=-6.754912D-01
MO Center= 4.5D-02, -2.1D-02, 1.5D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.270617 2 C s 122 -0.271207 5 C s
64 0.183308 3 C s 93 -0.182894 4 C s
6 0.171231 1 C s 151 -0.170839 6 C s
68 0.103848 3 C s 97 -0.103633 4 C s
10 0.100681 1 C s 155 -0.100470 6 C s
Vector 10 Occ=2.000000D+00 E=-6.079462D-01
MO Center= -7.2D-02, 3.6D-02, 1.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.237204 1 C s 151 -0.237652 6 C s
64 -0.228429 3 C s 93 0.228360 4 C s
123 0.108195 5 C px 36 -0.107217 2 C px
10 0.098777 1 C s 155 -0.099033 6 C s
68 -0.094785 3 C s 97 0.094769 4 C s
Vector 11 Occ=2.000000D+00 E=-5.996908D-01
MO Center= -4.1D-02, 2.1D-02, 1.7D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.168171 2 C s 64 0.167630 3 C s
93 0.168209 4 C s 122 -0.167177 5 C s
6 0.164773 1 C s 151 0.164658 6 C s
176 0.103709 7 H s 206 0.103887 10 H s
186 0.099973 8 H s 196 0.100407 9 H s
Vector 12 Occ=2.000000D+00 E=-5.211041D-01
MO Center= 5.0D-02, -2.1D-02, 2.4D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.143677 3 C px 152 0.140556 6 C px
186 0.134319 8 H s 196 0.134558 9 H s
176 -0.129546 7 H s 206 -0.129751 10 H s
61 0.109644 3 C px 148 0.106868 6 C px
95 -0.104723 4 C py 8 -0.103339 1 C py
Vector 13 Occ=2.000000D+00 E=-4.672406D-01
MO Center= -2.8D-02, 9.7D-02, -2.2D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.226880 5 C s 153 -0.164176 6 C py
8 0.159242 1 C py 66 0.147503 3 C py
149 -0.119932 6 C py 4 0.115785 1 C py
94 -0.114593 4 C px 176 0.111593 7 H s
186 0.108449 8 H s 62 0.106888 3 C py
Vector 14 Occ=2.000000D+00 E=-4.669988D-01
MO Center= 2.8D-02, -9.4D-02, 5.7D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277796 2 C s 122 -0.192252 5 C s
152 -0.135700 6 C px 95 -0.131022 4 C py
64 -0.121131 3 C s 65 -0.119098 3 C px
196 0.119558 9 H s 206 0.117697 10 H s
6 -0.115837 1 C s 7 0.107820 1 C px
Vector 15 Occ=2.000000D+00 E=-4.086590D-01
MO Center= -1.9D-02, 1.1D-02, -1.3D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.181923 2 C pz 125 0.181535 5 C pz
9 0.144098 1 C pz 154 0.144027 6 C pz
67 0.140443 3 C pz 96 0.140384 4 C pz
34 0.117151 2 C pz 121 0.116896 5 C pz
42 0.102116 2 C pz 129 0.101976 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.025563D-01
MO Center= -5.8D-02, 2.3D-02, 2.0D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.181430 5 C px 36 0.172483 2 C px
152 0.155348 6 C px 65 -0.152718 3 C px
94 0.133833 4 C px 7 -0.127062 1 C px
119 -0.122558 5 C px 32 0.116653 2 C px
148 0.110856 6 C px 61 -0.108452 3 C px
Vector 17 Occ=2.000000D+00 E=-3.977957D-01
MO Center= 4.9D-02, -1.9D-02, 8.0D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.207482 3 C py 153 0.195828 6 C py
94 -0.152570 4 C px 7 -0.151716 1 C px
62 0.145110 3 C py 95 -0.137063 4 C py
149 0.137351 6 C py 8 -0.129528 1 C py
36 0.119090 2 C px 3 -0.106596 1 C px
Vector 18 Occ=2.000000D+00 E=-2.805954D-01
MO Center= -1.9D-02, 1.1D-02, -2.5D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.199432 1 C pz 154 0.199471 6 C pz
67 -0.195943 3 C pz 96 -0.195977 4 C pz
13 0.162531 1 C pz 158 0.162556 6 C pz
71 -0.159451 3 C pz 100 -0.159466 4 C pz
5 0.133155 1 C pz 150 0.133158 6 C pz
Vector 19 Occ=2.000000D+00 E=-2.490365D-01
MO Center= 2.2D-02, -1.4D-02, 2.6D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.240501 2 C py 124 -0.239168 5 C py
41 0.195741 2 C py 128 -0.194615 5 C py
33 0.160397 2 C py 120 -0.159488 5 C py
97 0.148500 4 C s 68 0.147588 3 C s
155 0.144435 6 C s 10 0.143554 1 C s
Vector 20 Occ=2.000000D+00 E=-2.165029D-01
MO Center= 3.4D-02, -1.8D-02, 6.1D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.222063 2 C pz 125 -0.222390 5 C pz
42 0.192742 2 C pz 129 -0.193075 5 C pz
71 0.153089 3 C pz 100 -0.153119 4 C pz
67 0.152135 3 C pz 96 -0.152169 4 C pz
13 0.145434 1 C pz 34 0.145037 2 C pz
Vector 21 Occ=0.000000D+00 E=-4.565151D-02
MO Center= -4.5D-02, 2.4D-02, -4.1D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.330237 1 C pz 162 -0.330529 6 C pz
75 -0.315264 3 C pz 104 0.314759 4 C pz
13 0.289525 1 C pz 158 -0.289828 6 C pz
71 -0.278853 3 C pz 100 0.278519 4 C pz
9 0.212786 1 C pz 154 -0.213019 6 C pz
Vector 22 Occ=0.000000D+00 E=-3.284559D-02
MO Center= 3.6D-02, -1.8D-02, -2.5D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.406615 2 C pz 133 0.403993 5 C pz
42 0.313806 2 C pz 129 0.313386 5 C pz
75 -0.287790 3 C pz 104 -0.287408 4 C pz
17 -0.278687 1 C pz 162 -0.277075 6 C pz
38 0.228698 2 C pz 125 0.228381 5 C pz
Vector 23 Occ=0.000000D+00 E=-2.104231D-03
MO Center= -1.7D-01, 7.0D-02, 2.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.238506 2 C s 130 5.231993 5 C s
208 -2.238869 10 H s 178 -2.227445 7 H s
198 -2.127291 9 H s 188 -2.115737 8 H s
16 1.993034 1 C py 160 -1.987023 6 C px
103 -1.931248 4 C py 73 1.887783 3 C px
Vector 24 Occ=0.000000D+00 E= 3.100336D-03
MO Center= 1.0D-03, 2.3D-02, 4.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.941379 7 H s 188 1.932517 8 H s
198 -1.912805 9 H s 208 -1.921912 10 H s
73 -1.264890 3 C px 160 -1.250611 6 C px
15 0.951174 1 C px 159 0.932381 6 C s
14 -0.921268 1 C s 102 0.916731 4 C px
Vector 25 Occ=0.000000D+00 E= 8.144934D-03
MO Center= 1.3D-01, -6.1D-02, 1.5D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.195646 8 H s 198 -2.195470 9 H s
178 2.044735 7 H s 208 2.043022 10 H s
73 1.251869 3 C px 103 -1.227354 4 C py
160 1.089775 6 C px 16 -1.070878 1 C py
131 0.714431 5 C px 44 0.672496 2 C px
Vector 26 Occ=0.000000D+00 E= 2.945878D-02
MO Center= -5.6D-03, 2.4D-03, 1.1D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.287400 7 H s 188 4.274670 8 H s
198 -4.279201 9 H s 208 4.291242 10 H s
16 4.120652 1 C py 103 -4.119229 4 C py
44 3.886967 2 C px 131 -3.824462 5 C px
160 3.320757 6 C px 73 -3.300936 3 C px
Vector 27 Occ=0.000000D+00 E= 5.515593D-02
MO Center= 1.5D-02, 5.7D-02, 8.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.820513 2 C s 130 15.500858 5 C s
159 -7.584702 6 C s 14 -7.381615 1 C s
101 -7.005404 4 C s 72 -6.806044 3 C s
160 -3.103623 6 C px 73 2.800038 3 C px
15 -2.517271 1 C px 102 2.350600 4 C px
Vector 28 Occ=0.000000D+00 E= 5.615230D-02
MO Center= -3.9D-03, -7.1D-02, 2.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.318414 5 C s 178 -3.340590 7 H s
188 -3.353415 8 H s 198 3.315547 9 H s
208 3.298804 10 H s 43 -3.076353 2 C s
16 2.885395 1 C py 103 2.784523 4 C py
14 -2.470233 1 C s 72 -2.461646 3 C s
Vector 29 Occ=0.000000D+00 E= 5.944955D-02
MO Center= -7.7D-02, 4.5D-02, -2.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.508470 1 C pz 162 0.490130 6 C pz
75 0.483639 3 C pz 104 0.465684 4 C pz
44 0.323414 2 C px 131 -0.303524 5 C px
16 0.277504 1 C py 161 0.261809 6 C py
46 -0.227286 2 C pz 13 -0.213397 1 C pz
Vector 30 Occ=0.000000D+00 E= 6.659855D-02
MO Center= -4.0D-02, 2.0D-02, -1.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.332163 1 C s 159 1.332458 6 C s
72 1.291172 3 C s 101 1.290480 4 C s
10 -0.880197 1 C s 155 -0.881857 6 C s
68 -0.852563 3 C s 97 -0.854563 4 C s
178 -0.786985 7 H s 208 -0.786850 10 H s
Vector 31 Occ=0.000000D+00 E= 8.292853D-02
MO Center= 1.7D-02, -1.2D-02, -1.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.051790 1 C pz 75 2.048730 3 C pz
104 -2.049824 4 C pz 162 -2.055903 6 C pz
46 -1.667733 2 C pz 133 1.669041 5 C pz
42 -0.232339 2 C pz 129 0.232720 5 C pz
38 -0.131200 2 C pz 125 0.131223 5 C pz
Vector 32 Occ=0.000000D+00 E= 8.553076D-02
MO Center= 4.1D-02, -1.8D-02, -6.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.662222 1 C pz 75 -0.659631 3 C pz
104 -0.662217 4 C pz 162 0.657031 6 C pz
71 0.215581 3 C pz 100 0.215590 4 C pz
13 -0.201544 1 C pz 158 -0.201230 6 C pz
161 -0.143153 6 C py 131 0.135618 5 C px
Vector 33 Occ=0.000000D+00 E= 9.703155D-02
MO Center= 2.1D-02, -9.8D-03, 4.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.706224 7 H s 208 1.701151 10 H s
188 -1.557263 8 H s 198 -1.554562 9 H s
15 1.525035 1 C px 102 1.434493 4 C px
160 1.387560 6 C px 73 1.185949 3 C px
74 -0.905862 3 C py 161 -0.870882 6 C py
Vector 34 Occ=0.000000D+00 E= 1.071461D-01
MO Center= -8.8D-02, 4.7D-02, -3.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.782664 5 C s 43 17.658156 2 C s
160 -5.584498 6 C px 16 5.346766 1 C py
73 5.299891 3 C px 103 -5.097844 4 C py
178 -4.400172 7 H s 208 -4.405345 10 H s
188 -4.285790 8 H s 198 -4.292945 9 H s
Vector 35 Occ=0.000000D+00 E= 1.191976D-01
MO Center= 1.4D-01, -5.1D-02, 1.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.573489 2 C s 15 -5.498574 1 C px
159 -5.365476 6 C s 14 5.311017 1 C s
130 -5.259715 5 C s 161 -5.021201 6 C py
73 4.306610 3 C px 188 -3.891896 8 H s
198 3.830104 9 H s 102 -3.754174 4 C px
Vector 36 Occ=0.000000D+00 E= 1.197863D-01
MO Center= 1.2D-01, -5.5D-02, -3.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.445370 3 C px 103 -3.338069 4 C py
188 -3.329040 8 H s 198 -3.299773 9 H s
160 2.946739 6 C px 178 2.951418 7 H s
208 2.956765 10 H s 16 -2.892616 1 C py
102 1.249491 4 C px 15 1.039690 1 C px
Vector 37 Occ=0.000000D+00 E= 1.222453D-01
MO Center= -2.8D-01, 1.3D-01, 9.1D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.787058 2 C px 131 -15.254199 5 C px
16 12.270899 1 C py 103 -11.988752 4 C py
74 -11.077952 3 C py 161 10.140053 6 C py
132 8.290545 5 C py 178 -8.171712 7 H s
208 8.177512 10 H s 160 7.753193 6 C px
Vector 38 Occ=0.000000D+00 E= 1.330453D-01
MO Center= -3.2D-02, 1.6D-02, -2.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.186819 1 C pz 162 -2.187470 6 C pz
75 -2.071850 3 C pz 104 2.071681 4 C pz
13 -0.343640 1 C pz 71 0.345030 3 C pz
100 -0.345006 4 C pz 158 0.343793 6 C pz
178 -0.282059 7 H s 16 0.278041 1 C py
Vector 39 Occ=0.000000D+00 E= 1.334750D-01
MO Center= -1.7D-01, 9.1D-02, 1.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.350809 7 H s 208 3.336659 10 H s
188 -2.952598 8 H s 198 -2.933040 9 H s
16 -2.323226 1 C py 44 2.235385 2 C px
160 2.160835 6 C px 131 1.945740 5 C px
73 1.757964 3 C px 103 -1.743083 4 C py
Vector 40 Occ=0.000000D+00 E= 1.410021D-01
MO Center= -3.6D-02, -1.6D-02, 3.9D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -3.750014 5 C pz 46 3.636410 2 C pz
104 1.676220 4 C pz 162 1.672406 6 C pz
17 -1.613702 1 C pz 75 -1.614951 3 C pz
178 -0.580715 7 H s 208 -0.574749 10 H s
16 0.518738 1 C py 132 0.489354 5 C py
Vector 41 Occ=0.000000D+00 E= 1.413630D-01
MO Center= 1.3D-01, -8.0D-02, 1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.620905 2 C py 132 -5.460586 5 C py
103 5.168254 4 C py 16 -4.832671 1 C py
43 -4.016743 2 C s 130 -3.925212 5 C s
73 -3.853933 3 C px 160 3.676210 6 C px
74 -3.375866 3 C py 161 3.258210 6 C py
Vector 42 Occ=0.000000D+00 E= 1.423340D-01
MO Center= 4.1D-02, 1.3D-02, 6.2D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.841145 2 C pz 133 2.680377 5 C pz
75 -1.492629 3 C pz 17 -1.462219 1 C pz
104 -1.428626 4 C pz 162 -1.393942 6 C pz
73 1.081462 3 C px 160 -0.985008 6 C px
198 0.870283 9 H s 188 -0.844819 8 H s
Vector 43 Occ=0.000000D+00 E= 1.454201D-01
MO Center= 1.8D-01, -8.9D-02, 1.7D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.445943 3 C px 15 6.140420 1 C px
102 -5.857376 4 C px 160 -5.399132 6 C px
188 -4.479843 8 H s 198 4.487898 9 H s
103 3.673503 4 C py 161 3.618301 6 C py
178 3.183975 7 H s 208 -3.187141 10 H s
Vector 44 Occ=0.000000D+00 E= 1.501062D-01
MO Center= -3.2D-02, 9.2D-03, -1.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.006118 2 C s 130 -13.810244 5 C s
101 -9.247590 4 C s 72 9.168553 3 C s
159 -8.953761 6 C s 14 8.869854 1 C s
16 -7.498071 1 C py 103 -7.010729 4 C py
74 -6.341438 3 C py 161 -5.639725 6 C py
Vector 45 Occ=0.000000D+00 E= 1.567375D-01
MO Center= -1.7D-03, -2.1D-03, -1.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.012126 5 C s 43 8.885656 2 C s
14 7.787519 1 C s 159 -7.725745 6 C s
72 7.338271 3 C s 101 -7.281285 4 C s
132 -3.769064 5 C py 45 -3.359518 2 C py
44 -2.236929 2 C px 178 -1.782143 7 H s
Vector 46 Occ=0.000000D+00 E= 1.863241D-01
MO Center= -3.7D-02, 1.9D-02, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.946734 5 C s 43 11.808751 2 C s
14 -5.091521 1 C s 159 -5.013259 6 C s
72 -4.651913 3 C s 101 -4.569592 4 C s
45 3.378356 2 C py 132 -3.255103 5 C py
161 2.844712 6 C py 15 -2.762258 1 C px
Vector 47 Occ=0.000000D+00 E= 1.965554D-01
MO Center= 6.9D-03, -4.6D-03, 9.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.697839 2 C pz 133 -7.693671 5 C pz
17 -4.610257 1 C pz 162 4.607150 6 C pz
75 -4.583550 3 C pz 104 4.580949 4 C pz
42 -0.708089 2 C pz 129 0.707694 5 C pz
13 0.427449 1 C pz 71 0.428210 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.033258D-01
MO Center= -2.0D-02, 1.3D-02, -2.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.376182 2 C s 130 48.272872 5 C s
159 -24.014795 6 C s 14 -23.893233 1 C s
72 -22.120507 3 C s 101 -22.209261 4 C s
160 -7.827088 6 C px 73 7.442684 3 C px
15 -5.804200 1 C px 16 5.439806 1 C py
Vector 49 Occ=0.000000D+00 E= 2.100660D-01
MO Center= 3.5D-02, -1.9D-02, 1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 21.095884 2 C px 131 -19.518979 5 C px
74 -12.133464 3 C py 132 11.727316 5 C py
161 10.209397 6 C py 102 -8.689072 4 C px
103 -8.682161 4 C py 14 -8.507787 1 C s
45 -8.536803 2 C py 159 8.473156 6 C s
Vector 50 Occ=0.000000D+00 E= 2.130521D-01
MO Center= -8.6D-02, 4.5D-02, -1.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 19.330659 2 C py 161 -17.216877 6 C py
15 -16.833242 1 C px 132 16.579379 5 C py
102 -14.597612 4 C px 74 -14.142096 3 C py
131 11.554827 5 C px 130 -8.218699 5 C s
43 7.961424 2 C s 44 6.376041 2 C px
Vector 51 Occ=0.000000D+00 E= 2.512343D-01
MO Center= -9.3D-02, 5.6D-02, -2.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.055064 1 C py 160 -5.894564 6 C px
73 -5.720939 3 C px 103 5.632475 4 C py
178 -4.669505 7 H s 208 -4.622396 10 H s
188 4.448291 8 H s 198 4.403061 9 H s
10 3.324044 1 C s 155 3.312488 6 C s
Vector 52 Occ=0.000000D+00 E= 2.620889D-01
MO Center= 4.4D-01, -2.2D-01, 4.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.772099 2 C px 131 -13.039750 5 C px
74 -12.180816 3 C py 103 -10.745084 4 C py
16 9.866206 1 C py 132 9.906253 5 C py
161 7.211709 6 C py 102 -7.160545 4 C px
160 7.050625 6 C px 72 6.085555 3 C s
Vector 53 Occ=0.000000D+00 E= 2.691003D-01
MO Center= -2.1D-01, 1.1D-01, 2.1D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.604954 1 C px 45 -7.096644 2 C py
131 -6.912729 5 C px 161 6.943548 6 C py
73 -6.799879 3 C px 103 -5.032227 4 C py
102 4.716516 4 C px 198 -4.477970 9 H s
188 4.449091 8 H s 160 -3.443160 6 C px
Vector 54 Occ=0.000000D+00 E= 2.719990D-01
MO Center= 9.7D-02, -3.2D-02, -1.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.679121 2 C s 130 13.684520 5 C s
103 -8.233154 4 C py 16 8.026772 1 C py
73 7.197838 3 C px 160 -6.905758 6 C px
132 6.561012 5 C py 45 -6.450989 2 C py
188 -4.431652 8 H s 198 -4.392496 9 H s
Vector 55 Occ=0.000000D+00 E= 2.925927D-01
MO Center= -3.1D-01, 1.5D-01, 1.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.863432 2 C s 130 -13.799596 5 C s
16 -11.252744 1 C py 161 -9.446009 6 C py
103 -9.090841 4 C py 14 8.199629 1 C s
159 -8.200338 6 C s 74 -7.393654 3 C py
72 7.105122 3 C s 101 -7.108019 4 C s
Vector 56 Occ=0.000000D+00 E= 3.228293D-01
MO Center= 4.3D-02, -2.2D-02, -2.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.759144 2 C px 131 -22.503788 5 C px
103 -16.473240 4 C py 16 16.175985 1 C py
73 -12.686958 3 C px 160 12.485992 6 C px
132 11.566431 5 C py 45 -11.027268 2 C py
74 -10.452819 3 C py 161 10.380326 6 C py
Vector 57 Occ=0.000000D+00 E= 3.379113D-01
MO Center= 7.4D-02, -4.3D-02, 2.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.396504 3 C s 97 -6.342813 4 C s
10 6.228690 1 C s 155 6.172028 6 C s
40 5.175117 2 C px 127 5.107572 5 C px
98 2.892349 4 C px 11 2.778149 1 C px
69 2.605137 3 C px 41 -2.559453 2 C py
Vector 58 Occ=0.000000D+00 E= 4.030864D-01
MO Center= -1.4D-01, 7.1D-02, 1.7D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.981057 2 C s 130 15.944357 5 C s
16 5.372939 1 C py 103 -5.177967 4 C py
160 -5.182722 6 C px 132 4.969177 5 C py
73 4.891496 3 C px 45 -4.763153 2 C py
159 -3.437272 6 C s 14 -3.383883 1 C s
Vector 59 Occ=0.000000D+00 E= 4.183533D-01
MO Center= -2.2D-03, 6.7D-03, 6.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.383183 3 C s 97 3.301593 4 C s
10 -2.943246 1 C s 73 -2.907728 3 C px
155 -2.875350 6 C s 188 2.803808 8 H s
198 2.793036 9 H s 103 2.771988 4 C py
43 -2.473144 2 C s 130 -2.467968 5 C s
Vector 60 Occ=0.000000D+00 E= 4.268263D-01
MO Center= 8.0D-02, -3.8D-02, 2.5D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.825511 2 C s 130 21.715188 5 C s
159 -9.886474 6 C s 14 -9.793505 1 C s
101 -9.266365 4 C s 72 -9.178531 3 C s
160 -4.081379 6 C px 16 3.532575 1 C py
73 3.497623 3 C px 103 -3.124341 4 C py
Vector 61 Occ=0.000000D+00 E= 4.417242D-01
MO Center= 9.7D-02, -4.8D-02, 1.8D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.049826 3 C s 97 -6.067771 4 C s
10 5.468312 1 C s 155 -5.473862 6 C s
69 -3.877938 3 C px 99 -3.585330 4 C py
156 -3.549594 6 C px 12 -3.472650 1 C py
39 -3.399280 2 C s 126 3.385823 5 C s
Vector 62 Occ=0.000000D+00 E= 4.831443D-01
MO Center= -1.1D-01, 6.1D-02, 1.6D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.878105 1 C s 155 -11.926632 6 C s
68 -10.981070 3 C s 97 11.035890 4 C s
40 6.311526 2 C px 127 -6.288087 5 C px
156 -4.745881 6 C px 69 4.472503 3 C px
160 -3.622546 6 C px 12 -3.467739 1 C py
Vector 63 Occ=0.000000D+00 E= 4.872190D-01
MO Center= -1.2D-01, 6.1D-02, -1.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.521853 6 C s 10 4.496502 1 C s
68 -4.148375 3 C s 97 4.162725 4 C s
40 2.295993 2 C px 127 -2.299603 5 C px
156 -1.754952 6 C px 69 1.642752 3 C px
160 -1.641329 6 C px 73 1.616420 3 C px
Vector 64 Occ=0.000000D+00 E= 5.081106D-01
MO Center= 7.8D-02, -3.5D-02, -9.0D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.398042 2 C s 126 -2.403171 5 C s
130 0.880595 5 C s 43 -0.866387 2 C s
160 0.794532 6 C px 73 0.747281 3 C px
155 0.706967 6 C s 10 -0.687391 1 C s
71 -0.684711 3 C pz 100 -0.681286 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.184471D-01
MO Center= -7.0D-02, -5.0D-02, 5.0D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.620323 5 C s 39 10.883147 2 C s
160 5.982799 6 C px 130 5.625795 5 C s
73 5.349803 3 C px 43 -4.928759 2 C s
103 4.765353 4 C py 16 4.196389 1 C py
72 -3.987041 3 C s 14 -3.892304 1 C s
Vector 66 Occ=0.000000D+00 E= 5.187397D-01
MO Center= 4.1D-02, 5.9D-02, -5.4D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.801787 6 C s 101 4.686223 4 C s
39 4.064574 2 C s 14 3.853332 1 C s
72 3.702204 3 C s 43 -2.786533 2 C s
188 -2.771560 8 H s 178 -2.753080 7 H s
16 2.490083 1 C py 73 2.422723 3 C px
Vector 67 Occ=0.000000D+00 E= 5.319608D-01
MO Center= 8.2D-02, -3.6D-02, -1.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.005855 3 C s 97 -9.021325 4 C s
10 8.051409 1 C s 155 -8.060107 6 C s
43 -7.046031 2 C s 130 7.016847 5 C s
101 5.621046 4 C s 72 -5.570747 3 C s
159 5.299480 6 C s 14 -5.247474 1 C s
Vector 68 Occ=0.000000D+00 E= 5.371290D-01
MO Center= -2.3D-02, 6.2D-04, -9.7D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.673892 4 C s 10 5.643760 1 C s
68 -5.642226 3 C s 155 5.667269 6 C s
16 4.219795 1 C py 103 4.103702 4 C py
160 -4.114068 6 C px 73 -4.002249 3 C px
208 -2.975363 10 H s 178 -2.951763 7 H s
Vector 69 Occ=0.000000D+00 E= 5.510882D-01
MO Center= 3.7D-02, -1.4D-02, 9.6D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.910342 3 C pz 100 -0.904580 4 C pz
13 0.893659 1 C pz 158 -0.888683 6 C pz
46 -0.551680 2 C pz 133 0.549124 5 C pz
97 -0.525139 4 C s 155 0.524673 6 C s
10 0.514310 1 C s 68 -0.515926 3 C s
Vector 70 Occ=0.000000D+00 E= 5.571318D-01
MO Center= 5.3D-02, -3.0D-02, 4.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.442109 4 C pz 71 0.429778 3 C pz
158 0.431542 6 C pz 13 0.424545 1 C pz
57 -0.369520 2 C dyz 144 0.367654 5 C dyz
96 -0.325485 4 C pz 67 -0.320000 3 C pz
154 -0.318641 6 C pz 9 -0.314550 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.650602D-01
MO Center= -5.5D-02, 2.6D-02, -1.8D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.303970 1 C pz 158 -1.307085 6 C pz
71 -1.250645 3 C pz 100 1.251266 4 C pz
17 -1.215622 1 C pz 162 1.216867 6 C pz
75 1.160642 3 C pz 104 -1.161381 4 C pz
55 0.664130 2 C dxz 142 -0.660114 5 C dxz
Vector 72 Occ=0.000000D+00 E= 5.886962D-01
MO Center= -9.4D-02, 5.4D-02, 1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.659022 1 C s 155 3.437997 6 C s
68 -3.263970 3 C s 97 -3.180447 4 C s
177 -2.938779 7 H s 207 -2.896157 10 H s
187 2.698534 8 H s 197 2.703146 9 H s
156 -2.105083 6 C px 69 -1.995803 3 C px
Vector 73 Occ=0.000000D+00 E= 5.935695D-01
MO Center= -1.2D-01, 6.5D-02, -2.9D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.640082 5 C s 39 9.591079 2 C s
155 7.918709 6 C s 10 -7.867955 1 C s
68 -6.548101 3 C s 97 6.489011 4 C s
43 2.926776 2 C s 130 -2.888159 5 C s
35 -2.758359 2 C s 122 2.765234 5 C s
Vector 74 Occ=0.000000D+00 E= 6.004645D-01
MO Center= -7.6D-02, 3.9D-02, -6.5D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.903230 1 C s 155 -2.870901 6 C s
126 2.691349 5 C s 39 -2.654118 2 C s
97 -1.709207 4 C s 68 1.674348 3 C s
43 -1.457717 2 C s 161 1.462486 6 C py
130 1.435828 5 C s 131 -1.280205 5 C px
Vector 75 Occ=0.000000D+00 E= 6.048532D-01
MO Center= 2.1D-01, -1.0D-01, 7.8D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.299521 2 C px 131 -10.544500 5 C px
74 -7.835451 3 C py 97 7.104783 4 C s
68 -7.018903 3 C s 161 6.987322 6 C py
132 6.202790 5 C py 155 -6.143989 6 C s
10 6.083378 1 C s 103 -5.653653 4 C py
Vector 76 Occ=0.000000D+00 E= 6.090989D-01
MO Center= -6.5D-02, 2.3D-02, 1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.507215 2 C s 126 12.464987 5 C s
130 -9.020817 5 C s 43 -8.901501 2 C s
14 6.561081 1 C s 159 6.528502 6 C s
72 6.192089 3 C s 101 6.081106 4 C s
10 -3.632586 1 C s 155 -3.617380 6 C s
Vector 77 Occ=0.000000D+00 E= 6.136210D-01
MO Center= 4.7D-02, -2.2D-02, -1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.773335 4 C s 68 -1.710835 3 C s
44 1.683655 2 C px 10 1.649393 1 C s
131 -1.596270 5 C px 155 -1.584318 6 C s
46 -1.428996 2 C pz 133 -1.422539 5 C pz
42 1.351393 2 C pz 129 1.348295 5 C pz
Vector 78 Occ=0.000000D+00 E= 6.272970D-01
MO Center= 6.3D-02, -3.3D-02, -1.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.751631 2 C s 130 31.662635 5 C s
159 -12.141439 6 C s 14 -12.040811 1 C s
101 -11.028006 4 C s 72 -10.936209 3 C s
39 -9.303551 2 C s 126 -9.303695 5 C s
68 8.425722 3 C s 97 8.453370 4 C s
Vector 79 Occ=0.000000D+00 E= 6.479685D-01
MO Center= -6.6D-02, 3.3D-02, -3.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.599710 3 C px 173 0.599685 6 C dyz
68 0.596068 3 C s 97 -0.595870 4 C s
99 -0.598428 4 C py 86 0.577948 3 C dyz
26 -0.531753 1 C dxz 113 -0.516925 4 C dxz
127 0.303928 5 C px 131 -0.299303 5 C px
Vector 80 Occ=0.000000D+00 E= 6.509592D-01
MO Center= -2.4D-03, -4.4D-05, 2.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.872757 2 C pz 133 -3.871958 5 C pz
42 -2.281686 2 C pz 129 2.281840 5 C pz
17 -2.220830 1 C pz 75 -2.215617 3 C pz
104 2.214618 4 C pz 162 2.220692 6 C pz
71 1.096944 3 C pz 100 -1.096916 4 C pz
Vector 81 Occ=0.000000D+00 E= 6.625396D-01
MO Center= 3.2D-02, -1.3D-02, -8.8D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.034733 2 C s 126 -8.999459 5 C s
74 8.727646 3 C py 43 -7.622048 2 C s
130 7.658582 5 C s 132 -7.548343 5 C py
161 6.857243 6 C py 15 6.324395 1 C px
103 6.264857 4 C py 102 6.185628 4 C px
Vector 82 Occ=0.000000D+00 E= 6.660784D-01
MO Center= -1.3D-01, 5.7D-02, -4.3D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.163538 1 C s 155 -12.937422 6 C s
68 -12.442256 3 C s 97 12.188696 4 C s
131 11.919281 5 C px 127 -11.514921 5 C px
40 11.044265 2 C px 44 -10.244903 2 C px
16 -8.612168 1 C py 156 -8.461881 6 C px
Vector 83 Occ=0.000000D+00 E= 6.849813D-01
MO Center= 1.4D-01, 7.1D-02, -1.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.094402 3 C s 10 12.433260 1 C s
40 8.358389 2 C px 44 6.539823 2 C px
131 -6.184149 5 C px 16 4.927019 1 C py
41 -4.143002 2 C py 73 -4.124649 3 C px
11 3.834644 1 C px 69 3.832606 3 C px
Vector 84 Occ=0.000000D+00 E= 6.854842D-01
MO Center= -2.1D-02, -1.4D-01, 5.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 19.588405 4 C s 155 -19.233856 6 C s
44 18.878390 2 C px 131 -18.668652 5 C px
10 14.549394 1 C s 68 -14.494559 3 C s
103 -12.990676 4 C py 16 12.290641 1 C py
127 -9.843410 5 C px 132 9.692616 5 C py
Vector 85 Occ=0.000000D+00 E= 7.480598D-01
MO Center= -3.6D-03, 3.3D-03, -3.8D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.711105 1 C pz 158 -0.711030 6 C pz
71 -0.693291 3 C pz 100 0.692632 4 C pz
26 0.559781 1 C dxz 113 -0.555349 4 C dxz
86 -0.412110 3 C dyz 173 0.408251 6 C dyz
184 -0.385362 7 H pz 204 -0.385150 9 H pz
Vector 86 Occ=0.000000D+00 E= 7.720190D-01
MO Center= -6.6D-02, 3.5D-02, 5.4D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.308478 2 C s 126 -17.261581 5 C s
10 -8.272201 1 C s 155 8.257372 6 C s
68 -7.692554 3 C s 97 7.690673 4 C s
160 4.498441 6 C px 16 4.197818 1 C py
73 4.099285 3 C px 12 3.842596 1 C py
Vector 87 Occ=0.000000D+00 E= 7.997496D-01
MO Center= -9.5D-03, 6.9D-03, -1.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.769343 3 C s 97 -0.745940 4 C s
57 -0.593691 2 C dyz 144 0.593138 5 C dyz
42 0.521349 2 C pz 129 0.515531 5 C pz
184 0.464317 7 H pz 214 0.464134 10 H pz
127 0.458533 5 C px 194 0.460333 8 H pz
Vector 88 Occ=0.000000D+00 E= 8.088976D-01
MO Center= 1.0D-02, -5.7D-03, 1.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.935326 5 C s 39 5.733356 2 C s
156 -3.128168 6 C px 99 -3.053918 4 C py
12 2.995403 1 C py 69 2.980815 3 C px
43 2.258382 2 C s 130 2.245097 5 C s
128 2.231518 5 C py 41 -2.065496 2 C py
Vector 89 Occ=0.000000D+00 E= 8.356220D-01
MO Center= -8.2D-03, 2.4D-03, 1.2D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.486039 3 C s 10 9.205937 1 C s
97 -9.110657 4 C s 40 9.001737 2 C px
155 8.835486 6 C s 127 8.770216 5 C px
41 -4.495796 2 C py 128 -4.374142 5 C py
98 2.508642 4 C px 11 2.491664 1 C px
Vector 90 Occ=0.000000D+00 E= 8.487216D-01
MO Center= 3.2D-02, -9.7D-03, 3.8D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.335644 4 C s 68 -16.175136 3 C s
155 -16.089092 6 C s 10 15.939188 1 C s
127 -10.318746 5 C px 40 10.174955 2 C px
69 7.439097 3 C px 156 -7.327986 6 C px
12 -5.694353 1 C py 99 5.695760 4 C py
Vector 91 Occ=0.000000D+00 E= 9.472045D-01
MO Center= 9.2D-03, 3.2D-02, 3.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -6.749163 5 C px 40 6.661907 2 C px
97 4.056640 4 C s 155 -3.882719 6 C s
68 -3.794478 3 C s 10 3.651719 1 C s
128 3.457582 5 C py 41 -3.227620 2 C py
12 2.240813 1 C py 99 -2.145535 4 C py
Vector 92 Occ=0.000000D+00 E= 9.508958D-01
MO Center= 2.2D-01, -1.5D-01, 3.5D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.089516 3 C s 97 -3.812962 4 C s
10 3.733379 1 C s 40 2.978116 2 C px
155 2.978290 6 C s 127 2.424375 5 C px
16 2.245357 1 C py 160 -2.248427 6 C px
73 -2.107014 3 C px 103 2.091560 4 C py
Vector 93 Occ=0.000000D+00 E= 9.568213D-01
MO Center= 5.2D-02, -4.3D-02, -1.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -1.541885 4 C pz 71 1.507282 3 C pz
158 -1.506273 6 C pz 13 1.487341 1 C pz
68 -1.061549 3 C s 129 0.917315 5 C pz
42 -0.877681 2 C pz 155 0.879081 6 C s
126 -0.787710 5 C s 39 0.727827 2 C s
Vector 94 Occ=0.000000D+00 E= 9.631992D-01
MO Center= 3.1D-02, -2.5D-02, -1.6D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.488465 6 C s 156 2.009511 6 C px
99 1.988994 4 C py 10 1.929378 1 C s
39 1.919642 2 C s 151 -1.616955 6 C s
12 -1.518706 1 C py 93 -1.499907 4 C s
6 -1.476754 1 C s 64 -1.349942 3 C s
Vector 95 Occ=0.000000D+00 E= 9.749984D-01
MO Center= 3.2D-02, -1.5D-03, 8.6D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.387698 1 C s 155 -1.340844 6 C s
42 1.238158 2 C pz 129 1.208703 5 C pz
126 1.190354 5 C s 39 -1.184183 2 C s
113 1.061876 4 C dxz 26 -1.039622 1 C dxz
71 -0.838418 3 C pz 86 -0.828288 3 C dyz
Vector 96 Occ=0.000000D+00 E= 9.798963D-01
MO Center= -5.1D-03, 1.8D-02, 1.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 46.956600 2 C s 126 -46.967707 5 C s
10 -31.593978 1 C s 155 31.437683 6 C s
68 -30.774795 3 C s 97 30.753809 4 C s
12 15.532321 1 C py 99 15.136752 4 C py
156 14.753623 6 C px 69 14.645726 3 C px
Vector 97 Occ=0.000000D+00 E= 1.007398D+00
MO Center= -2.3D-01, 1.2D-01, -1.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.207284 2 C px 127 4.125680 5 C px
68 -4.073827 3 C s 97 -3.749814 4 C s
155 3.408253 6 C s 10 3.265632 1 C s
41 -2.145940 2 C py 128 -2.110182 5 C py
157 -1.824764 6 C py 98 1.697636 4 C px
Vector 98 Occ=0.000000D+00 E= 1.023690D+00
MO Center= -1.9D-02, 1.4D-02, 2.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.639512 2 C s 126 -5.639234 5 C s
10 -3.667054 1 C s 155 3.605321 6 C s
97 3.564618 4 C s 68 -3.502076 3 C s
12 1.811219 1 C py 99 1.737987 4 C py
156 1.729381 6 C px 69 1.675571 3 C px
Vector 99 Occ=0.000000D+00 E= 1.050615D+00
MO Center= -3.7D-02, 1.6D-02, 6.4D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.129430 3 C dyz 13 1.118984 1 C pz
158 -1.121848 6 C pz 173 -1.084561 6 C dyz
113 1.002067 4 C dxz 71 -0.953084 3 C pz
100 0.955733 4 C pz 26 -0.946343 1 C dxz
28 -0.553444 1 C dyz 115 0.541061 4 C dyz
Vector 100 Occ=0.000000D+00 E= 1.090561D+00
MO Center= -6.4D-02, 3.1D-02, -8.2D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.543596 2 C s 130 7.518300 5 C s
159 -4.088794 6 C s 14 -4.062467 1 C s
101 -3.799977 4 C s 72 -3.771968 3 C s
126 2.733316 5 C s 39 2.588616 2 C s
156 -2.347811 6 C px 53 2.305894 2 C dxx
Vector 101 Occ=0.000000D+00 E= 1.091947D+00
MO Center= 1.5D-03, -5.4D-04, -1.3D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.261452 2 C pz 129 -2.259994 5 C pz
173 -1.136681 6 C dyz 57 -1.062346 2 C dyz
86 -1.039163 3 C dyz 144 -1.042881 5 C dyz
71 -1.006465 3 C pz 100 1.004169 4 C pz
26 -0.984677 1 C dxz 46 -0.940287 2 C pz
Vector 102 Occ=0.000000D+00 E= 1.130393D+00
MO Center= -4.1D-02, 1.9D-02, 2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.900374 2 C s 130 6.871131 5 C s
10 -4.604076 1 C s 155 -4.543861 6 C s
68 -4.324270 3 C s 97 -4.264436 4 C s
132 2.406051 5 C py 16 2.358523 1 C py
103 -2.368368 4 C py 45 -2.343431 2 C py
Vector 103 Occ=0.000000D+00 E= 1.189961D+00
MO Center= 1.8D-02, -5.0D-03, 3.8D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.900330 1 C s 155 -11.891116 6 C s
68 11.706167 3 C s 97 -11.707939 4 C s
69 -5.890808 3 C px 156 -5.895609 6 C px
39 -5.357842 2 C s 126 5.367514 5 C s
11 4.259759 1 C px 98 4.248282 4 C px
Vector 104 Occ=0.000000D+00 E= 1.204573D+00
MO Center= -3.8D-02, 2.6D-02, -3.7D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.860007 1 C s 68 -12.672578 3 C s
155 12.699166 6 C s 97 -12.509932 4 C s
40 7.600176 2 C px 127 7.338357 5 C px
156 4.005649 6 C px 69 3.910864 3 C px
128 -3.802206 5 C py 41 -3.650830 2 C py
Vector 105 Occ=0.000000D+00 E= 1.229383D+00
MO Center= 2.0D-01, -9.2D-02, -4.4D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.963530 2 C s 126 -9.939772 5 C s
68 4.902463 3 C s 97 -4.896500 4 C s
10 4.420586 1 C s 155 -4.439698 6 C s
70 -3.724793 3 C py 130 3.473196 5 C s
43 -3.408536 2 C s 157 -2.969133 6 C py
Vector 106 Occ=0.000000D+00 E= 1.236920D+00
MO Center= -1.6D-01, 7.4D-02, -1.3D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.069958 1 C px 27 -2.910148 1 C dyy
157 2.850318 6 C py 6 -2.779637 1 C s
114 -2.777196 4 C dyy 151 2.790576 6 C s
64 2.644231 3 C s 93 -2.656271 4 C s
98 -2.441512 4 C px 155 -2.332447 6 C s
Vector 107 Occ=0.000000D+00 E= 1.251872D+00
MO Center= 3.2D-02, -1.9D-02, 5.5D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.058603 2 C s 130 4.996718 5 C s
126 4.765913 5 C s 39 4.629082 2 C s
103 -2.991959 4 C py 16 2.944946 1 C py
73 2.652891 3 C px 160 -2.640789 6 C px
97 -2.594581 4 C s 68 -2.540158 3 C s
Vector 108 Occ=0.000000D+00 E= 1.265282D+00
MO Center= -4.8D-03, 1.8D-02, -8.3D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.770374 2 C px 68 -1.750926 3 C s
127 -1.692613 5 C px 97 1.617544 4 C s
10 1.582712 1 C s 155 -1.555083 6 C s
84 -1.270839 3 C dxz 28 -1.209385 1 C dyz
115 1.214740 4 C dyz 171 1.193430 6 C dxz
Vector 109 Occ=0.000000D+00 E= 1.271568D+00
MO Center= -1.3D-02, -6.7D-03, -8.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.494109 2 C dyz 144 1.432903 5 C dyz
113 -1.272752 4 C dxz 26 -1.219713 1 C dxz
86 -1.045751 3 C dyz 173 -1.013945 6 C dyz
97 0.950592 4 C s 155 -0.820567 6 C s
68 0.791608 3 C s 55 0.781697 2 C dxz
Vector 110 Occ=0.000000D+00 E= 1.302636D+00
MO Center= -6.4D-02, 6.4D-02, -1.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.214492 2 C px 68 -3.461642 3 C s
127 2.898632 5 C px 11 2.621162 1 C px
97 -2.585293 4 C s 10 2.413538 1 C s
41 -2.235667 2 C py 98 2.103951 4 C px
69 2.089310 3 C px 170 -1.873806 6 C dxy
Vector 111 Occ=0.000000D+00 E= 1.303859D+00
MO Center= 7.1D-02, -4.0D-02, 2.4D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.166285 5 C s 39 6.131458 2 C s
98 -3.515805 4 C px 11 -3.256413 1 C px
70 -3.254812 3 C py 130 3.190417 5 C s
43 -3.103780 2 C s 157 -2.924503 6 C py
128 2.544856 5 C py 14 -2.306010 1 C s
Vector 112 Occ=0.000000D+00 E= 1.307473D+00
MO Center= -1.9D-02, 5.6D-03, -3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.105489 5 C px 28 1.992148 1 C dyz
115 -1.920736 4 C dyz 40 -1.779981 2 C px
173 1.496979 6 C dyz 86 -1.454251 3 C dyz
171 1.402410 6 C dxz 84 -1.348334 3 C dxz
155 1.262028 6 C s 97 -1.057717 4 C s
Vector 113 Occ=0.000000D+00 E= 1.310284D+00
MO Center= -9.9D-02, 2.7D-02, 3.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 17.413918 2 C px 127 -17.452052 5 C px
97 9.645046 4 C s 68 -9.376834 3 C s
155 -9.404210 6 C s 10 9.286234 1 C s
128 8.959339 5 C py 41 -8.463003 2 C py
11 8.158822 1 C px 98 -7.836717 4 C px
Vector 114 Occ=0.000000D+00 E= 1.347647D+00
MO Center= 5.6D-05, -2.4D-03, 7.2D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.738350 2 C dxz 142 2.737063 5 C dxz
84 1.600786 3 C dxz 171 1.555750 6 C dxz
113 1.458131 4 C dxz 26 1.413903 1 C dxz
144 -1.372770 5 C dyz 57 -1.361093 2 C dyz
115 -0.916273 4 C dyz 28 -0.874003 1 C dyz
Vector 115 Occ=0.000000D+00 E= 1.357013D+00
MO Center= 5.1D-02, -2.0D-02, 3.1D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.155457 2 C s 130 -16.104707 5 C s
39 15.732130 2 C s 126 15.647770 5 C s
68 -9.616669 3 C s 97 -9.603501 4 C s
10 -9.234850 1 C s 155 -9.257815 6 C s
159 7.665237 6 C s 14 7.614069 1 C s
Vector 116 Occ=0.000000D+00 E= 1.370415D+00
MO Center= -2.4D-02, 8.3D-03, 2.4D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 27.607824 1 C s 155 -27.633311 6 C s
68 -27.314937 3 C s 97 27.352355 4 C s
40 14.107372 2 C px 127 -14.148262 5 C px
69 9.739192 3 C px 156 -9.699924 6 C px
12 -8.293758 1 C py 99 8.180284 4 C py
Vector 117 Occ=0.000000D+00 E= 1.438290D+00
MO Center= 2.8D-02, -2.9D-02, 1.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.909611 5 C s 39 9.461306 2 C s
69 2.623138 3 C px 156 -2.576082 6 C px
98 2.065344 4 C px 207 -2.010338 10 H s
177 -1.959764 7 H s 197 -1.968808 9 H s
187 -1.917500 8 H s 99 -1.860206 4 C py
Vector 118 Occ=0.000000D+00 E= 1.459646D+00
MO Center= -6.2D-02, 4.5D-02, 2.7D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.275954 2 C s 126 -12.185837 5 C s
12 5.377412 1 C py 99 5.151170 4 C py
156 4.654208 6 C px 69 4.545691 3 C px
177 -3.610834 7 H s 207 3.582669 10 H s
160 3.557882 6 C px 43 -3.531486 2 C s
Vector 119 Occ=0.000000D+00 E= 1.488828D+00
MO Center= 1.7D-02, -6.1D-03, -2.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 35.145255 2 C s 126 -35.069970 5 C s
10 -22.289699 1 C s 68 -22.296756 3 C s
97 22.305584 4 C s 155 22.302566 6 C s
69 6.762363 3 C px 35 -6.503283 2 C s
122 6.513202 5 C s 156 6.504162 6 C px
Vector 120 Occ=0.000000D+00 E= 1.500847D+00
MO Center= 2.9D-02, -1.4D-02, 1.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.478502 4 C dyz 28 2.437627 1 C dyz
84 2.222921 3 C dxz 171 2.142350 6 C dxz
46 -1.822201 2 C pz 133 1.821844 5 C pz
42 1.643094 2 C pz 129 -1.644345 5 C pz
57 -1.511685 2 C dyz 144 -1.447072 5 C dyz
Vector 121 Occ=0.000000D+00 E= 1.524986D+00
MO Center= 2.4D-02, -9.2D-03, 2.1D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.385997 4 C s 68 -4.293615 3 C s
155 4.258054 6 C s 10 4.175163 1 C s
187 2.550090 8 H s 197 2.553447 9 H s
177 -2.504887 7 H s 207 -2.504836 10 H s
103 1.912091 4 C py 73 -1.845414 3 C px
Vector 122 Occ=0.000000D+00 E= 1.545265D+00
MO Center= 4.2D-01, -2.1D-01, 9.2D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.715708 2 C s 126 -12.682221 5 C s
68 -11.939352 3 C s 97 11.898034 4 C s
10 -9.893790 1 C s 155 9.850694 6 C s
128 -6.622333 5 C py 12 6.191868 1 C py
44 6.103366 2 C px 74 -5.598037 3 C py
Vector 123 Occ=0.000000D+00 E= 1.546589D+00
MO Center= -1.7D-02, 7.2D-03, -4.2D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.468221 2 C px 127 6.494055 5 C px
10 4.927122 1 C s 68 -4.835333 3 C s
97 -4.761194 4 C s 155 4.640235 6 C s
128 -3.257608 5 C py 41 -3.141493 2 C py
196 2.776555 9 H s 186 2.719307 8 H s
Vector 124 Occ=0.000000D+00 E= 1.549169D+00
MO Center= -3.9D-01, 2.0D-01, 1.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -14.193773 5 C px 44 13.427778 2 C px
16 10.127733 1 C py 103 -8.571946 4 C py
161 8.050828 6 C py 155 -7.877136 6 C s
10 7.762470 1 C s 45 -7.670624 2 C py
160 6.646875 6 C px 73 -6.380001 3 C px
Vector 125 Occ=0.000000D+00 E= 1.552005D+00
MO Center= -3.8D-02, 2.3D-02, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.330545 2 C dxz 142 -3.294831 5 C dxz
171 -2.478557 6 C dxz 84 2.418330 3 C dxz
26 2.027662 1 C dxz 113 -1.972634 4 C dxz
144 1.672137 5 C dyz 57 -1.633379 2 C dyz
28 -1.594971 1 C dyz 115 1.519639 4 C dyz
Vector 126 Occ=0.000000D+00 E= 1.629543D+00
MO Center= 9.6D-01, -4.8D-01, 1.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.354258 2 C s 126 -18.389905 5 C s
10 -11.679432 1 C s 155 11.715695 6 C s
68 -10.432063 3 C s 97 10.444689 4 C s
99 5.406066 4 C py 69 5.271180 3 C px
156 5.080388 6 C px 12 4.903713 1 C py
Vector 127 Occ=0.000000D+00 E= 1.644488D+00
MO Center= 4.6D-03, -2.8D-03, -2.8D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.585885 2 C s 130 11.535484 5 C s
159 -3.975399 6 C s 14 -3.940719 1 C s
101 -3.595726 4 C s 97 3.575217 4 C s
72 -3.541861 3 C s 68 3.515548 3 C s
10 3.432993 1 C s 155 3.445277 6 C s
Vector 128 Occ=0.000000D+00 E= 1.648568D+00
MO Center= -9.8D-01, 4.9D-01, 5.5D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.155020 2 C s 126 -6.126420 5 C s
68 -5.502231 3 C s 97 5.495712 4 C s
170 -4.296270 6 C dxy 127 -3.459738 5 C px
41 -2.600782 2 C py 12 2.425463 1 C py
40 2.254560 2 C px 10 -2.161880 1 C s
Vector 129 Occ=0.000000D+00 E= 1.807841D+00
MO Center= -5.2D-02, 2.9D-02, -3.5D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.385292 8 H s 196 3.399089 9 H s
114 -3.072518 4 C dyy 82 -2.699519 3 C dxx
206 2.688600 10 H s 27 -2.668547 1 C dyy
176 2.680481 7 H s 43 2.485389 2 C s
130 2.486305 5 C s 169 -2.039120 6 C dxx
Vector 130 Occ=0.000000D+00 E= 1.829009D+00
MO Center= 3.5D-02, -3.7D-02, 3.2D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 3.854549 10 H s 176 3.834523 7 H s
25 3.641579 1 C dxy 112 -3.635950 4 C dxy
169 -3.484545 6 C dxx 68 3.434625 3 C s
40 -3.361611 2 C px 10 -3.273586 1 C s
97 3.286608 4 C s 186 -3.226670 8 H s
Vector 131 Occ=0.000000D+00 E= 1.883479D+00
MO Center= 4.6D-03, 9.9D-03, -3.6D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.782941 6 C s 10 7.660664 1 C s
97 7.651605 4 C s 68 -7.523313 3 C s
127 -7.447810 5 C px 40 7.393794 2 C px
156 -4.484774 6 C px 69 4.363923 3 C px
128 3.796886 5 C py 41 -3.609230 2 C py
Vector 132 Occ=0.000000D+00 E= 2.078055D+00
MO Center= -1.8D-02, 1.4D-03, 2.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.065040 2 C dxx 140 4.053351 5 C dxx
141 -3.696784 5 C dxy 54 -3.595063 2 C dxy
43 3.479684 2 C s 130 3.464812 5 C s
93 -2.499161 4 C s 64 -2.448043 3 C s
151 -2.434435 6 C s 6 -2.385006 1 C s
Vector 133 Occ=0.000000D+00 E= 2.230722D+00
MO Center= 3.4D-02, -6.9D-03, 3.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.076813 3 C s 93 -7.024426 4 C s
82 6.954496 3 C dxx 114 -6.919144 4 C dyy
6 6.685776 1 C s 151 -6.633784 6 C s
27 6.350824 1 C dyy 169 -6.312390 6 C dxx
186 -6.148316 8 H s 196 6.116227 9 H s
Vector 134 Occ=0.000000D+00 E= 2.266147D+00
MO Center= -5.2D-02, 2.7D-02, -3.4D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -11.331532 7 H s 169 -11.268256 6 C dxx
206 11.281452 10 H s 27 10.784287 1 C dyy
186 10.642328 8 H s 196 -10.593650 9 H s
82 -10.508845 3 C dxx 114 9.965295 4 C dyy
6 7.708319 1 C s 25 -7.683553 1 C dxy
Vector 135 Occ=0.000000D+00 E= 2.522016D+00
MO Center= -9.8D-03, 7.1D-03, -8.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.215438 2 C s 126 -15.210621 5 C s
10 -10.656608 1 C s 155 10.655231 6 C s
68 -9.975480 3 C s 97 9.976809 4 C s
176 -7.228845 7 H s 206 7.240562 10 H s
186 -7.115071 8 H s 196 7.126455 9 H s
Vector 136 Occ=0.000000D+00 E= 2.629799D+00
MO Center= 3.1D-03, -3.0D-03, 4.7D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.630794 2 C pz 125 0.632009 5 C pz
96 0.624768 4 C pz 9 0.620522 1 C pz
67 0.623127 3 C pz 154 0.622225 6 C pz
34 -0.539478 2 C pz 121 -0.540694 5 C pz
63 -0.533831 3 C pz 92 -0.535087 4 C pz
Vector 137 Occ=0.000000D+00 E= 2.712733D+00
MO Center= 1.8D-02, -4.1D-03, 2.4D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -2.124955 8 H s 196 -2.120077 9 H s
176 2.100913 7 H s 206 2.094011 10 H s
68 -1.684498 3 C s 10 1.579026 1 C s
69 1.520680 3 C px 97 -1.523385 4 C s
155 1.430037 6 C s 156 1.370945 6 C px
Vector 138 Occ=0.000000D+00 E= 2.722091D+00
MO Center= 2.2D-03, 1.4D-03, 3.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.683082 2 C pz 125 -0.683355 5 C pz
9 0.641991 1 C pz 67 0.637500 3 C pz
154 -0.639814 6 C pz 96 -0.634892 4 C pz
34 -0.568233 2 C pz 121 0.568275 5 C pz
63 -0.524215 3 C pz 5 -0.521276 1 C pz
Vector 139 Occ=0.000000D+00 E= 2.754579D+00
MO Center= -5.6D-02, 2.8D-02, 1.4D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.993335 2 C pz 125 0.991880 5 C pz
34 -0.748644 2 C pz 121 -0.747554 5 C pz
9 -0.516843 1 C pz 42 -0.517440 2 C pz
129 -0.518121 5 C pz 154 -0.517613 6 C pz
46 0.461676 2 C pz 67 -0.460896 3 C pz
Vector 140 Occ=0.000000D+00 E= 2.808322D+00
MO Center= 4.7D-02, -2.3D-02, 3.7D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.872860 3 C pz 96 -0.874183 4 C pz
9 0.836535 1 C pz 154 0.837698 6 C pz
63 0.639374 3 C pz 92 0.640240 4 C pz
55 0.621551 2 C dxz 5 -0.615321 1 C pz
142 0.616321 5 C dxz 150 -0.616065 6 C pz
Vector 141 Occ=0.000000D+00 E= 2.809260D+00
MO Center= -1.6D-02, 1.4D-03, 1.6D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.062008 2 C s 126 1.919097 5 C s
176 -1.807609 7 H s 206 -1.759488 10 H s
186 -1.748781 8 H s 196 -1.701602 9 H s
43 -1.670246 2 C s 130 -1.660640 5 C s
12 1.334918 1 C py 69 1.302359 3 C px
Vector 142 Occ=0.000000D+00 E= 2.995215D+00
MO Center= 2.2D-01, -1.1D-01, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.075065 4 C s 68 2.058510 3 C s
39 -1.093126 2 C s 126 -1.087640 5 C s
99 1.035830 4 C py 170 -1.040365 6 C dxy
155 -0.999963 6 C s 10 -0.992886 1 C s
83 0.928236 3 C dxy 69 -0.915844 3 C px
Vector 143 Occ=0.000000D+00 E= 3.018279D+00
MO Center= -2.3D-01, 1.2D-01, -4.4D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.987668 2 C s 126 5.959983 5 C s
155 -2.964730 6 C s 10 -2.947480 1 C s
97 -2.573890 4 C s 68 -2.557157 3 C s
12 2.533852 1 C py 156 -2.469171 6 C px
69 2.371438 3 C px 99 -2.335380 4 C py
Vector 144 Occ=0.000000D+00 E= 3.120628D+00
MO Center= -4.7D-02, 1.8D-02, -1.7D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.682861 2 C dxz 142 -1.621413 5 C dxz
171 -1.199390 6 C dxz 9 1.147737 1 C pz
84 1.130458 3 C dxz 154 -1.130278 6 C pz
67 -1.107220 3 C pz 96 1.089625 4 C pz
28 -0.959059 1 C dyz 115 0.931187 4 C dyz
Vector 145 Occ=0.000000D+00 E= 3.128273D+00
MO Center= -1.3D-01, 6.6D-02, 1.1D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.729235 2 C s 126 -1.718924 5 C s
10 -1.165750 1 C s 68 -1.169640 3 C s
97 1.160746 4 C s 155 1.145652 6 C s
165 0.852595 6 C dxz 22 -0.816907 1 C dyz
78 0.786976 3 C dxz 69 0.670713 3 C px
Vector 146 Occ=0.000000D+00 E= 3.151110D+00
MO Center= 3.3D-02, -1.4D-02, -3.6D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.382481 2 C s 130 4.369393 5 C s
14 -1.886265 1 C s 159 -1.895359 6 C s
101 -1.735948 4 C s 72 -1.717860 3 C s
141 1.627519 5 C dxy 54 1.601702 2 C dxy
83 1.472199 3 C dxy 170 1.407033 6 C dxy
Vector 147 Occ=0.000000D+00 E= 3.162243D+00
MO Center= -2.6D-01, 1.3D-01, 3.5D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 2.023043 8 H s 196 2.002633 9 H s
176 1.964430 7 H s 206 1.936443 10 H s
53 1.592333 2 C dxx 140 1.475272 5 C dxx
35 1.245121 2 C s 122 1.224958 5 C s
64 -1.194807 3 C s 93 -1.171550 4 C s
Vector 148 Occ=0.000000D+00 E= 3.163663D+00
MO Center= 3.2D-02, -1.7D-02, 7.9D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.188757 2 C pz 125 -1.188031 5 C pz
84 0.850911 3 C dxz 115 0.843062 4 C dyz
28 0.798851 1 C dyz 171 0.753618 6 C dxz
196 -0.747449 9 H s 34 -0.724036 2 C pz
121 0.724128 5 C pz 186 -0.715414 8 H s
Vector 149 Occ=0.000000D+00 E= 3.188213D+00
MO Center= -3.5D-01, 1.8D-01, -2.6D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.907410 6 C dyz 22 -0.765230 1 C dyz
97 -0.733684 4 C s 68 0.706072 3 C s
51 -0.698327 2 C dyz 109 0.585568 4 C dyz
20 -0.563803 1 C dxz 138 0.560374 5 C dyz
28 0.556259 1 C dyz 99 -0.479752 4 C py
Vector 150 Occ=0.000000D+00 E= 3.211529D+00
MO Center= 2.7D-01, -1.4D-01, 8.5D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.431287 4 C s 155 -1.230746 6 C s
10 -1.063654 1 C s 123 -0.986328 5 C px
68 0.973071 3 C s 156 -0.962380 6 C px
40 -0.853224 2 C px 36 -0.848207 2 C px
186 -0.774433 8 H s 12 0.666140 1 C py
Vector 151 Occ=0.000000D+00 E= 3.217683D+00
MO Center= 4.7D-01, -2.3D-01, -5.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.249835 5 C s 39 3.229748 2 C s
68 -2.656658 3 C s 97 2.630784 4 C s
69 1.623850 3 C px 99 1.616644 4 C py
196 1.470945 9 H s 186 -1.437407 8 H s
155 1.240333 6 C s 10 -1.206148 1 C s
Vector 152 Occ=0.000000D+00 E= 3.228721D+00
MO Center= 2.5D-01, -1.2D-01, -1.0D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.894302 3 C s 97 -4.819999 4 C s
99 -3.493009 4 C py 196 -3.469282 9 H s
69 -3.433441 3 C px 186 3.428414 8 H s
10 -2.623763 1 C s 176 -2.586327 7 H s
206 2.587417 10 H s 155 2.548493 6 C s
Vector 153 Occ=0.000000D+00 E= 3.254741D+00
MO Center= -2.5D-01, 1.3D-01, -2.1D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 25.507514 2 C s 126 -25.509745 5 C s
10 -15.314575 1 C s 155 15.337267 6 C s
68 -13.622199 3 C s 97 13.646477 4 C s
156 8.580818 6 C px 12 8.318139 1 C py
69 7.677741 3 C px 99 7.511852 4 C py
Vector 154 Occ=0.000000D+00 E= 3.270429D+00
MO Center= 4.8D-02, -2.2D-02, 8.4D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -0.808624 4 C dxz 20 0.753584 1 C dxz
171 0.717105 6 C dxz 84 -0.706754 3 C dxz
136 0.694847 5 C dxz 49 -0.690094 2 C dxz
78 0.669872 3 C dxz 165 -0.630508 6 C dxz
142 -0.619052 5 C dxz 55 0.609292 2 C dxz
Vector 155 Occ=0.000000D+00 E= 3.344177D+00
MO Center= 1.1D-01, -5.0D-02, 2.0D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.705422 3 C s 93 1.624166 4 C s
6 1.572832 1 C s 151 1.490099 6 C s
68 -1.301848 3 C s 53 -1.148841 2 C dxx
10 -1.116191 1 C s 140 -1.099637 5 C dxx
186 -1.029272 8 H s 141 0.987554 5 C dxy
Vector 156 Occ=0.000000D+00 E= 3.381992D+00
MO Center= -9.9D-02, 4.1D-02, -2.9D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.979119 3 C s 40 3.920539 2 C px
10 3.866467 1 C s 127 3.734418 5 C px
97 -3.491812 4 C s 155 3.483720 6 C s
41 -1.968355 2 C py 128 -1.848026 5 C py
11 1.719002 1 C px 98 1.659366 4 C px
Vector 157 Occ=0.000000D+00 E= 3.388770D+00
MO Center= 4.3D-02, -2.9D-02, -5.6D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.079493 2 C dyz 138 1.082832 5 C dyz
57 -0.864827 2 C dyz 144 -0.855039 5 C dyz
10 -0.566993 1 C s 136 0.548788 5 C dxz
115 -0.534677 4 C dyz 49 0.530540 2 C dxz
97 0.517893 4 C s 84 -0.512371 3 C dxz
Vector 158 Occ=0.000000D+00 E= 3.399981D+00
MO Center= -1.1D-01, 5.4D-02, 4.7D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.190697 1 C s 97 -4.164945 4 C s
155 3.765607 6 C s 68 -3.488584 3 C s
40 3.411216 2 C px 127 3.426970 5 C px
128 -1.727457 5 C py 41 -1.629103 2 C py
156 1.536466 6 C px 11 1.506108 1 C px
Vector 159 Occ=0.000000D+00 E= 3.401702D+00
MO Center= 1.7D-01, -8.5D-02, 3.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.195321 3 C s 97 -11.008338 4 C s
155 -8.963999 6 C s 10 8.794884 1 C s
39 -6.641757 2 C s 126 6.624036 5 C s
99 -5.132836 4 C py 69 -4.660369 3 C px
12 -4.134990 1 C py 156 -3.571121 6 C px
Vector 160 Occ=0.000000D+00 E= 3.408921D+00
MO Center= -1.1D-01, 6.9D-02, -1.4D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.468022 6 C s 10 7.343306 1 C s
97 4.486698 4 C s 68 -4.346769 3 C s
12 -3.635043 1 C py 156 -3.508986 6 C px
40 2.543395 2 C px 127 -2.546441 5 C px
69 2.327615 3 C px 99 2.229580 4 C py
Vector 161 Occ=0.000000D+00 E= 3.422091D+00
MO Center= -3.3D-02, 2.0D-02, -5.0D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.857205 1 C dxz 107 -0.836760 4 C dxz
80 0.688713 3 C dyz 167 -0.691658 6 C dyz
51 -0.684564 2 C dyz 138 0.614294 5 C dyz
26 -0.590258 1 C dxz 129 0.576366 5 C pz
42 0.572969 2 C pz 10 0.562935 1 C s
Vector 162 Occ=0.000000D+00 E= 3.465172D+00
MO Center= -1.3D-02, 9.5D-03, 1.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.858964 5 C dyz 68 -0.853861 3 C s
97 0.855269 4 C s 51 0.822611 2 C dyz
171 -0.794988 6 C dxz 84 0.779175 3 C dxz
165 0.699878 6 C dxz 78 -0.689981 3 C dxz
115 -0.687896 4 C dyz 28 0.682583 1 C dyz
Vector 163 Occ=0.000000D+00 E= 3.477747D+00
MO Center= -6.0D-02, 2.9D-02, 3.8D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.050147 3 C s 97 7.082465 4 C s
10 6.580723 1 C s 155 -6.609386 6 C s
99 3.976316 4 C py 12 -3.819035 1 C py
69 3.759766 3 C px 156 -3.620890 6 C px
127 -3.326323 5 C px 40 3.156789 2 C px
Vector 164 Occ=0.000000D+00 E= 3.495653D+00
MO Center= 6.4D-01, -3.2D-01, 1.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.206686 3 C dyz 86 -1.180694 3 C dyz
115 -0.930976 4 C dyz 109 0.867083 4 C dyz
107 0.852678 4 C dxz 113 -0.771342 4 C dxz
171 0.702984 6 C dxz 165 -0.644296 6 C dxz
28 0.532084 1 C dyz 20 0.470920 1 C dxz
Vector 165 Occ=0.000000D+00 E= 3.512282D+00
MO Center= -7.2D-01, 3.6D-01, -6.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.243845 6 C dyz 173 -1.174993 6 C dyz
20 0.931323 1 C dxz 26 -0.876950 1 C dxz
22 0.835517 1 C dyz 28 -0.793956 1 C dyz
84 0.653876 3 C dxz 78 -0.611979 3 C dxz
115 0.506561 4 C dyz 107 0.473897 4 C dxz
Vector 166 Occ=0.000000D+00 E= 3.524465D+00
MO Center= 1.7D-01, -8.0D-02, 2.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.086962 2 C s 126 -13.990356 5 C s
68 -12.726374 3 C s 97 12.669347 4 C s
10 -10.956650 1 C s 155 10.906733 6 C s
69 4.748721 3 C px 12 4.624640 1 C py
6 4.390349 1 C s 41 -4.350358 2 C py
Vector 167 Occ=0.000000D+00 E= 3.565312D+00
MO Center= -9.6D-02, 5.2D-02, -3.2D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.003408 1 C s 155 -7.948423 6 C s
40 5.841552 2 C px 82 -4.837409 3 C dxx
127 -4.678944 5 C px 186 4.625192 8 H s
196 -4.615114 9 H s 112 -4.331157 4 C dxy
25 -4.297577 1 C dxy 39 -4.293998 2 C s
Vector 168 Occ=0.000000D+00 E= 3.583420D+00
MO Center= 3.0D-02, -2.4D-02, 2.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.389151 5 C s 39 3.748983 2 C s
43 -2.389800 2 C s 130 -2.347375 5 C s
155 -2.186817 6 C s 97 -2.114366 4 C s
68 -1.680644 3 C s 122 -1.672284 5 C s
35 -1.624047 2 C s 10 -1.612996 1 C s
Vector 169 Occ=0.000000D+00 E= 3.618535D+00
MO Center= -1.3D-01, 6.4D-02, -2.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.551603 1 C dyz 171 1.543942 6 C dxz
115 1.407614 4 C dyz 42 1.353257 2 C pz
129 -1.352958 5 C pz 84 1.343677 3 C dxz
144 -1.084150 5 C dyz 13 -1.005015 1 C pz
158 1.006530 6 C pz 57 -0.929490 2 C dyz
Vector 170 Occ=0.000000D+00 E= 3.631794D+00
MO Center= 7.4D-02, -4.2D-02, 3.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.462446 5 C dxz 55 1.451123 2 C dxz
49 -1.168011 2 C dxz 136 -1.173231 5 C dxz
39 1.017473 2 C s 126 -1.018766 5 C s
144 -0.725946 5 C dyz 57 -0.721560 2 C dyz
113 0.670881 4 C dxz 84 0.608979 3 C dxz
Vector 171 Occ=0.000000D+00 E= 3.659535D+00
MO Center= -2.7D-02, 1.4D-02, 1.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.509563 2 C s 126 -6.497540 5 C s
27 -4.165545 1 C dyy 169 3.746559 6 C dxx
114 3.717043 4 C dyy 6 -3.627092 1 C s
151 3.633183 6 C s 176 3.557168 7 H s
206 -3.550489 10 H s 82 -3.304628 3 C dxx
Vector 172 Occ=0.000000D+00 E= 3.693536D+00
MO Center= 8.0D-02, -3.5D-02, 3.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 -2.003841 5 C dxz 55 1.966626 2 C dxz
136 1.159399 5 C dxz 49 -1.136207 2 C dxz
57 -1.042296 2 C dyz 113 -1.015205 4 C dxz
84 0.976008 3 C dxz 26 0.935195 1 C dxz
144 0.938415 5 C dyz 171 -0.756565 6 C dxz
Vector 173 Occ=0.000000D+00 E= 3.704722D+00
MO Center= -2.9D-02, -1.5D-02, 2.6D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.257669 2 C s 130 5.198999 5 C s
140 4.054301 5 C dxx 53 3.968734 2 C dxx
54 -3.609842 2 C dxy 141 -3.540929 5 C dxy
93 -2.980252 4 C s 39 2.911593 2 C s
64 -2.849724 3 C s 151 -2.759842 6 C s
Vector 174 Occ=0.000000D+00 E= 3.717365D+00
MO Center= -1.8D-01, 1.2D-01, -2.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.195374 5 C s 39 11.087597 2 C s
10 -7.468511 1 C s 155 7.441669 6 C s
68 -6.913906 3 C s 97 6.857879 4 C s
169 -6.022832 6 C dxx 25 -5.545238 1 C dxy
176 -5.537262 7 H s 206 5.489010 10 H s
Vector 175 Occ=0.000000D+00 E= 3.739836D+00
MO Center= 2.6D-02, -7.1D-02, 3.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.317307 6 C dxx 112 2.284383 4 C dxy
206 -2.262479 10 H s 196 2.166763 9 H s
141 1.972765 5 C dxy 97 1.891951 4 C s
25 -1.811561 1 C dxy 114 -1.792636 4 C dyy
176 -1.674307 7 H s 155 -1.627573 6 C s
Vector 176 Occ=0.000000D+00 E= 3.760240D+00
MO Center= 8.1D-02, 2.5D-02, -7.2D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.610759 3 C s 97 -8.401081 4 C s
10 -7.528220 1 C s 155 7.338380 6 C s
82 -5.921517 3 C dxx 114 5.599267 4 C dyy
186 5.213028 8 H s 27 5.037458 1 C dyy
196 -4.879706 9 H s 169 -4.632529 6 C dxx
Vector 177 Occ=0.000000D+00 E= 3.899606D+00
MO Center= 4.6D-02, -2.2D-02, -7.0D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.170441 2 C s 126 -6.175945 5 C s
141 4.976474 5 C dxy 54 -4.892310 2 C dxy
83 4.554176 3 C dxy 53 4.414505 2 C dxx
170 -4.357755 6 C dxy 140 -4.326817 5 C dxx
186 -3.980407 8 H s 196 3.986828 9 H s
Vector 178 Occ=0.000000D+00 E= 3.943855D+00
MO Center= -3.7D-01, 1.8D-01, 5.8D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.624010 7 H pz 211 0.626435 10 H pz
214 -0.511015 10 H pz 171 -0.506900 6 C dxz
184 -0.509267 7 H pz 191 -0.505643 8 H pz
201 -0.507552 9 H pz 165 0.490409 6 C dxz
22 -0.470338 1 C dyz 28 0.449023 1 C dyz
Vector 179 Occ=0.000000D+00 E= 3.966237D+00
MO Center= 3.4D-01, -1.7D-01, 7.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.624388 8 H pz 201 0.625835 9 H pz
27 -0.564896 1 C dyy 206 -0.562701 10 H s
176 0.559110 7 H s 194 -0.550098 8 H pz
204 -0.551588 9 H pz 109 0.526791 4 C dyz
181 0.515159 7 H pz 211 0.516011 10 H pz
Vector 180 Occ=0.000000D+00 E= 3.974776D+00
MO Center= -1.3D-02, -4.2D-02, -2.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.582255 1 C dyy 176 -5.571828 7 H s
206 5.595991 10 H s 196 -5.490320 9 H s
114 5.426383 4 C dyy 186 5.434070 8 H s
169 -4.854454 6 C dxx 82 -4.772046 3 C dxx
6 3.876340 1 C s 64 -3.819457 3 C s
Vector 181 Occ=0.000000D+00 E= 3.983151D+00
MO Center= 4.7D-02, -1.8D-02, 7.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.615765 3 C dxz 171 -0.612658 6 C dxz
191 0.587233 8 H pz 201 -0.586377 9 H pz
181 -0.569114 7 H pz 211 0.566834 10 H pz
28 -0.555307 1 C dyz 115 0.554803 4 C dyz
194 -0.544024 8 H pz 204 0.542655 9 H pz
Vector 182 Occ=0.000000D+00 E= 3.984692D+00
MO Center= -2.3D-02, 6.0D-02, 1.9D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.388012 1 C s 68 -4.408624 3 C s
97 -4.176600 4 C s 155 4.194285 6 C s
40 2.792137 2 C px 127 2.456411 5 C px
41 -1.399905 2 C py 11 1.312636 1 C px
128 -1.222917 5 C py 98 1.174632 4 C px
Vector 183 Occ=0.000000D+00 E= 4.008032D+00
MO Center= -5.5D-02, 3.1D-02, 5.9D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.617360 7 H pz 211 -0.616168 10 H pz
191 0.601946 8 H pz 201 -0.600842 9 H pz
184 -0.572718 7 H pz 214 0.571558 10 H pz
194 -0.556713 8 H pz 204 0.555642 9 H pz
28 0.441214 1 C dyz 13 0.437799 1 C pz
Vector 184 Occ=0.000000D+00 E= 4.030975D+00
MO Center= 4.0D-01, -2.0D-01, 1.0D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 4.197248 8 H s 196 4.210751 9 H s
114 -3.142785 4 C dyy 82 -3.044585 3 C dxx
206 2.735873 10 H s 176 2.694009 7 H s
39 -2.562544 2 C s 126 -2.565138 5 C s
169 -2.334311 6 C dxx 27 -2.270409 1 C dyy
Vector 185 Occ=0.000000D+00 E= 4.046587D+00
MO Center= -3.7D-01, 1.9D-01, -4.5D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.650278 7 H s 206 3.618008 10 H s
27 -2.239301 1 C dyy 169 -2.103577 6 C dxx
152 1.925046 6 C px 8 -1.903489 1 C py
170 -1.568257 6 C dxy 6 -1.409905 1 C s
186 -1.405995 8 H s 151 -1.392104 6 C s
Vector 186 Occ=0.000000D+00 E= 4.088510D+00
MO Center= -2.4D-02, 1.8D-02, 4.1D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.526181 1 C s 155 2.530843 6 C s
68 2.502534 3 C s 97 2.491018 4 C s
39 -2.116816 2 C s 43 2.077359 2 C s
126 -2.063594 5 C s 130 2.056340 5 C s
140 1.630473 5 C dxx 53 1.596289 2 C dxx
Vector 187 Occ=0.000000D+00 E= 4.183568D+00
MO Center= -3.7D-01, 1.8D-01, 1.4D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.264948 3 C s 97 -2.270057 4 C s
157 -2.222461 6 C py 11 -1.943511 1 C px
41 1.767237 2 C py 127 1.729739 5 C px
141 -1.500095 5 C dxy 83 -1.483855 3 C dxy
70 -1.458504 3 C py 99 -1.438408 4 C py
Vector 188 Occ=0.000000D+00 E= 4.195265D+00
MO Center= 6.2D-01, -3.2D-01, 9.0D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 8.690575 2 C px 68 -8.615250 3 C s
97 8.649548 4 C s 127 -8.570990 5 C px
10 7.149684 1 C s 155 -7.180827 6 C s
98 -4.886138 4 C px 128 4.450261 5 C py
41 -4.161488 2 C py 11 4.117846 1 C px
Vector 189 Occ=0.000000D+00 E= 4.211681D+00
MO Center= -2.3D-01, 1.1D-01, 1.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.817761 2 C s 126 -6.809117 5 C s
169 -5.914648 6 C dxx 176 -5.827130 7 H s
206 5.804591 10 H s 27 5.714440 1 C dyy
10 -5.104650 1 C s 155 5.108184 6 C s
6 4.749137 1 C s 151 -4.743761 6 C s
Vector 190 Occ=0.000000D+00 E= 4.255406D+00
MO Center= -3.4D-02, 1.8D-02, 6.9D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.873400 6 C dxx 82 -1.811613 3 C dxx
36 1.734636 2 C px 123 1.743019 5 C px
196 1.552540 9 H s 186 1.496220 8 H s
114 -1.479594 4 C dyy 206 -1.483037 10 H s
176 -1.435509 7 H s 27 1.424312 1 C dyy
Vector 191 Occ=0.000000D+00 E= 4.449320D+00
MO Center= 3.4D-01, -1.7D-01, 3.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.160151 2 C s 126 -5.164373 5 C s
68 -4.061747 3 C s 97 4.075526 4 C s
10 -2.949412 1 C s 155 2.954913 6 C s
196 -2.404801 9 H s 186 2.377345 8 H s
95 -2.111486 4 C py 65 -1.750746 3 C px
Vector 192 Occ=0.000000D+00 E= 4.508089D+00
MO Center= -3.8D-01, 1.9D-01, -2.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.518345 6 C s 10 3.494924 1 C s
44 3.511662 2 C px 131 -3.334942 5 C px
206 2.557052 10 H s 176 -2.528027 7 H s
97 2.434823 4 C s 68 -2.420656 3 C s
8 2.191020 1 C py 103 -2.099407 4 C py
Vector 193 Occ=0.000000D+00 E= 4.633773D+00
MO Center= 3.6D-02, -1.6D-02, 7.9D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.350934 2 C s 130 4.344156 5 C s
68 2.014581 3 C s 10 1.994753 1 C s
97 1.997957 4 C s 155 1.965863 6 C s
39 -1.813243 2 C s 176 -1.812569 7 H s
126 -1.790976 5 C s 206 -1.798128 10 H s
Vector 194 Occ=0.000000D+00 E= 4.832392D+00
MO Center= 8.3D-02, -4.2D-02, 8.2D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.324353 2 C px 131 -3.292501 5 C px
36 -2.893920 2 C px 169 2.878671 6 C dxx
123 2.814687 5 C px 25 2.740521 1 C dxy
112 2.375882 4 C dxy 82 2.329753 3 C dxx
103 -2.221282 4 C py 16 2.144575 1 C py
Vector 195 Occ=0.000000D+00 E= 4.911351D+00
MO Center= -5.9D-01, 3.0D-01, -1.5D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.871516 3 C s 97 2.818693 4 C s
10 -2.477667 1 C s 40 -2.432918 2 C px
127 -2.421994 5 C px 155 -2.420859 6 C s
169 -1.420016 6 C dxx 41 1.248305 2 C py
25 1.199191 1 C dxy 36 -1.197952 2 C px
Vector 196 Occ=0.000000D+00 E= 4.934556D+00
MO Center= 5.8D-01, -2.9D-01, 7.9D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.568985 5 C dxx 53 2.408490 2 C dxx
54 -2.092828 2 C dxy 35 1.932525 2 C s
122 1.940872 5 C s 141 -1.869278 5 C dxy
64 -1.684494 3 C s 93 -1.686678 4 C s
65 1.619678 3 C px 126 -1.559283 5 C s
Vector 197 Occ=0.000000D+00 E= 4.996125D+00
MO Center= 3.7D-01, -1.8D-01, 4.5D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.381168 4 C dyy 82 -3.974693 3 C dxx
186 3.729825 8 H s 196 -3.721313 9 H s
83 -2.996655 3 C dxy 64 -2.473221 3 C s
93 2.479102 4 C s 27 -2.395548 1 C dyy
39 -2.275197 2 C s 126 2.282805 5 C s
Vector 198 Occ=0.000000D+00 E= 5.034122D+00
MO Center= -5.4D-01, 2.7D-01, -8.0D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.443413 1 C dyy 169 -4.443107 6 C dxx
40 3.938479 2 C px 127 -3.869295 5 C px
176 -3.527961 7 H s 206 3.517193 10 H s
6 3.101393 1 C s 151 -3.100798 6 C s
82 -2.789470 3 C dxx 114 2.526467 4 C dyy
Vector 199 Occ=0.000000D+00 E= 5.102560D+00
MO Center= 5.2D-02, -1.9D-02, 1.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.984465 2 C dxx 140 -3.932136 5 C dxx
54 -3.867074 2 C dxy 141 3.868845 5 C dxy
64 -2.443056 3 C s 93 2.413683 4 C s
6 -2.322920 1 C s 151 2.293712 6 C s
35 2.144423 2 C s 122 -2.117498 5 C s
Vector 200 Occ=0.000000D+00 E= 8.480569D+00
MO Center= -7.0D-02, 3.7D-02, -2.8D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.360304 1 C s 151 3.352861 6 C s
64 3.120448 3 C s 93 3.112843 4 C s
35 3.076265 2 C s 122 3.072642 5 C s
39 1.974033 2 C s 126 1.964311 5 C s
43 -1.826887 2 C s 130 -1.823442 5 C s
Vector 201 Occ=0.000000D+00 E= 8.705751D+00
MO Center= -4.1D-03, 3.0D-03, -3.8D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.564173 3 C s 93 -3.569720 4 C s
6 3.507998 1 C s 151 3.494194 6 C s
10 2.908128 1 C s 155 2.912737 6 C s
68 -2.795144 3 C s 97 -2.803991 4 C s
21 -1.623071 1 C dyy 108 1.630395 4 C dyy
Vector 202 Occ=0.000000D+00 E= 8.712977D+00
MO Center= 9.0D-02, -4.5D-02, 1.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.589711 2 C s 126 -4.580660 5 C s
35 3.918037 2 C s 122 -3.915514 5 C s
64 2.440730 3 C s 93 -2.430904 4 C s
151 -2.076094 6 C s 6 2.053145 1 C s
52 -1.890998 2 C dzz 139 1.889284 5 C dzz
Vector 203 Occ=0.000000D+00 E= 8.904555D+00
MO Center= 6.7D-02, -3.3D-02, -4.9D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.867596 3 C s 97 -4.865219 4 C s
10 -4.264804 1 C s 155 4.265217 6 C s
44 -3.722623 2 C px 131 3.694165 5 C px
64 3.114746 3 C s 93 -3.114956 4 C s
6 -2.974322 1 C s 151 2.976839 6 C s
Vector 204 Occ=0.000000D+00 E= 8.962477D+00
MO Center= -1.7D-01, 7.7D-02, -5.0D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.618222 5 C s 39 6.568942 2 C s
10 -5.487612 1 C s 155 5.513429 6 C s
97 4.784010 4 C s 68 -4.751835 3 C s
151 3.023308 6 C s 6 -3.006574 1 C s
93 2.518097 4 C s 64 -2.495814 3 C s
Vector 205 Occ=0.000000D+00 E= 9.026550D+00
MO Center= 6.9D-02, -2.7D-02, 7.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.827125 2 C s 130 5.825892 5 C s
39 -5.155048 2 C s 126 -5.095790 5 C s
35 -3.678095 2 C s 122 -3.660944 5 C s
68 3.151711 3 C s 97 3.106662 4 C s
10 2.794835 1 C s 155 2.738089 6 C s
Vector 206 Occ=0.000000D+00 E= 3.424933D+01
MO Center= -1.7D-02, 7.4D-03, 1.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.588654 2 C s 130 4.586828 5 C s
39 -3.993745 2 C s 126 -3.970747 5 C s
35 -3.158498 2 C s 122 -3.163734 5 C s
31 2.536462 2 C s 118 2.537409 5 C s
6 -2.453642 1 C s 151 -2.456556 6 C s
Vector 207 Occ=0.000000D+00 E= 3.478788D+01
MO Center= -1.1D-02, 7.8D-03, -9.3D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.182010 3 C s 93 -3.179969 4 C s
6 3.159339 1 C s 10 3.155154 1 C s
151 3.156156 6 C s 155 3.162680 6 C s
68 -3.114986 3 C s 97 -3.119384 4 C s
2 -2.249205 1 C s 60 2.239807 3 C s
Vector 208 Occ=0.000000D+00 E= 3.594047D+01
MO Center= 5.6D-02, -2.7D-02, 5.7D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.644098 2 C s 122 -3.636204 5 C s
39 3.493446 2 C s 126 -3.478924 5 C s
31 -2.500342 2 C s 118 2.493477 5 C s
68 2.396358 3 C s 97 -2.405002 4 C s
140 2.303794 5 C dxx 53 -2.288267 2 C dxx
Vector 209 Occ=0.000000D+00 E= 3.643725D+01
MO Center= 1.6D-02, -1.6D-02, 5.4D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.578593 2 C s 130 -5.576948 5 C s
126 5.376959 5 C s 39 5.317542 2 C s
68 -3.752289 3 C s 97 -3.761336 4 C s
155 -3.599123 6 C s 10 -3.525682 1 C s
64 -3.252543 3 C s 93 -3.255562 4 C s
Vector 210 Occ=0.000000D+00 E= 3.648302D+01
MO Center= -5.2D-02, 2.6D-02, -4.9D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.835059 1 C s 155 -4.807079 6 C s
68 -4.605051 3 C s 97 4.627234 4 C s
44 3.854605 2 C px 6 3.818400 1 C s
131 -3.809476 5 C px 151 -3.799355 6 C s
93 3.684676 4 C s 64 -3.659301 3 C s
Vector 211 Occ=0.000000D+00 E= 3.718936D+01
MO Center= -1.0D-02, 1.4D-02, -4.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.642976 2 C s 126 -6.589760 5 C s
10 -4.299440 1 C s 68 -4.264762 3 C s
155 4.261052 6 C s 97 4.225532 4 C s
6 -3.820757 1 C s 151 3.771457 6 C s
64 -3.747612 3 C s 93 3.698718 4 C s
center of mass
--------------
x = -0.00581520 y = 0.00391491 z = 0.00009712
moments of inertia (a.u.)
------------------
218.871283332014 89.723844008398 0.345590663919
89.723844008398 353.912209219691 1.300597290285
0.345590663919 1.300597290285 572.717569421303
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.024925 0.109066 0.109066 -0.243057
1 0 1 0 0.015904 -0.074668 -0.074668 0.165240
1 0 0 1 0.000580 -0.002674 -0.002674 0.005928
2 2 0 0 -22.606610 -114.714173 -114.714173 206.821737
2 1 1 0 -1.128150 25.507073 25.507073 -52.142295
2 1 0 1 -0.005397 0.096359 0.096359 -0.198115
2 0 2 0 -24.306445 -76.325210 -76.325210 128.343975
2 0 1 1 -0.020634 0.365914 0.365914 -0.752462
2 0 0 2 -28.464393 -14.242372 -14.242372 0.020350
Line search:
step= 1.00 grad=-7.8D-04 hess= 2.1D-04 energy= -230.886441 mode=downhill
new step= 1.84 predicted energy= -230.886590
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.92238860 1.26823097 -0.00085834
2 C 6.0000 0.34934655 0.70774686 -0.00590007
3 C 6.0000 1.56311165 0.03681214 -0.01000819
4 C 6.0000 0.91121156 -1.26943892 0.01190146
5 C 6.0000 -0.35564525 -0.70443592 0.00626808
6 C 6.0000 -1.56750495 -0.02378109 -0.00101252
7 H 1.0000 -1.29482444 2.28449117 0.00364962
8 H 1.0000 2.59780149 0.35208189 -0.02214542
9 H 1.0000 1.28170415 -2.28560434 0.02617728
10 H 1.0000 -2.60379465 -0.33694025 -0.00556189
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 190.3366669036
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2840782242 0.1981049878 0.0084320870
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00374E-06
Largest S eigenvalue : 8.38137E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.00D-06 1.94D-06 8.38D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 846.0
Time prior to 1st pass: 846.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230738
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.8863820068 -4.21D+02 2.24D-04 1.17D-03 866.3
d= 0,ls=0.0,diis 2 -230.8865807827 -1.99D-04 5.99D-05 8.83D-05 886.6
d= 0,ls=0.0,diis 3 -230.8865658952 1.49D-05 4.43D-05 2.00D-04 907.0
d= 0,ls=0.0,diis 4 -230.8865882959 -2.24D-05 1.57D-05 3.78D-05 927.3
d= 0,ls=0.0,diis 5 -230.8865934195 -5.12D-06 5.50D-06 3.26D-06 947.6
d= 0,ls=0.0,diis 6 -230.8865938455 -4.26D-07 1.97D-06 2.03D-07 967.9
Total DFT energy = -230.886593845541
One electron energy = -686.148514992359
Coulomb energy = 298.887563869933
Exchange-Corr. energy = -33.962309626682
Nuclear repulsion energy = 190.336666903567
Numeric. integr. density = 40.000015749917
Total iterative time = 122.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.021278D+01
MO Center= 1.1D+00, -7.7D-01, 3.6D-03, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.444920 4 C s 89 0.356588 4 C s
59 0.344808 3 C s 60 0.276452 3 C s
146 0.039183 6 C s 93 0.035660 4 C s
97 0.034510 4 C s 1 0.031522 1 C s
147 0.031185 6 C s 64 0.026142 3 C s
Vector 2 Occ=2.000000D+00 E=-1.021259D+01
MO Center= -1.3D+00, 4.4D-01, -9.0D-04, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.448220 6 C s 147 0.359259 6 C s
1 0.340468 1 C s 2 0.273009 1 C s
88 -0.042431 4 C s 151 0.034917 6 C s
155 0.034542 6 C s 89 -0.034226 4 C s
59 -0.027324 3 C s
Vector 3 Occ=2.000000D+00 E=-1.021244D+01
MO Center= 1.3D+00, -4.5D-01, -1.8D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.446731 3 C s 60 0.357651 3 C s
88 -0.345828 4 C s 89 -0.276763 4 C s
64 0.041500 3 C s 68 0.040623 3 C s
93 -0.033711 4 C s 97 -0.033037 4 C s
Vector 4 Occ=2.000000D+00 E=-1.021221D+01
MO Center= -1.2D+00, 7.9D-01, -9.2D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.449875 1 C s 2 0.360162 1 C s
146 -0.341754 6 C s 147 -0.273489 6 C s
6 0.041685 1 C s 10 0.041574 1 C s
151 -0.033390 6 C s 155 -0.033497 6 C s
Vector 5 Occ=2.000000D+00 E=-1.019030D+01
MO Center= 2.2D-01, 4.4D-01, -3.6D-03, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.509177 2 C s 31 0.408129 2 C s
117 0.244861 5 C s 118 0.196596 5 C s
39 0.053949 2 C s 43 -0.051100 2 C s
130 -0.042454 5 C s 35 0.033275 2 C s
126 0.030652 5 C s
Vector 6 Occ=2.000000D+00 E=-1.019014D+01
MO Center= -2.2D-01, -4.4D-01, 4.0D-03, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.509251 5 C s 118 0.407778 5 C s
30 -0.245009 2 C s 31 -0.195861 2 C s
126 0.047862 5 C s 122 0.038153 5 C s
130 -0.028676 5 C s
Vector 7 Occ=2.000000D+00 E=-9.272663D-01
MO Center= -2.2D-02, 1.2D-02, 8.5D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.248256 2 C s 122 0.247990 5 C s
6 0.180949 1 C s 151 0.181010 6 C s
64 0.175331 3 C s 93 0.175437 4 C s
31 -0.094208 2 C s 118 -0.094128 5 C s
2 -0.065622 1 C s 147 -0.065621 6 C s
Vector 8 Occ=2.000000D+00 E=-8.111202D-01
MO Center= 5.9D-03, -1.8D-03, 1.0D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.241074 3 C s 93 -0.241133 4 C s
6 0.238839 1 C s 151 0.238932 6 C s
36 -0.103159 2 C px 123 -0.103546 5 C px
68 -0.089680 3 C s 10 0.089197 1 C s
97 -0.089182 4 C s 155 0.088959 6 C s
Vector 9 Occ=2.000000D+00 E=-6.764365D-01
MO Center= 1.0D-02, -4.0D-03, 1.5D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.271082 2 C s 122 -0.271389 5 C s
64 0.179171 3 C s 93 -0.179031 4 C s
6 0.175541 1 C s 151 -0.175241 6 C s
68 0.102717 3 C s 97 -0.102643 4 C s
10 0.102067 1 C s 155 -0.101916 6 C s
Vector 10 Occ=2.000000D+00 E=-6.087143D-01
MO Center= -2.1D-02, 1.1D-02, 1.9D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.233839 1 C s 151 -0.234228 6 C s
64 -0.232149 3 C s 93 0.231923 4 C s
36 -0.107861 2 C px 123 0.108205 5 C px
10 0.096665 1 C s 155 -0.096871 6 C s
68 -0.095997 3 C s 97 0.095881 4 C s
Vector 11 Occ=2.000000D+00 E=-5.991162D-01
MO Center= -2.3D-02, 1.2D-02, 1.9D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.166712 2 C s 93 0.166795 4 C s
6 0.165665 1 C s 64 0.166294 3 C s
122 -0.166181 5 C s 151 0.165399 6 C s
176 0.103411 7 H s 206 0.103387 10 H s
186 0.101645 8 H s 196 0.101969 9 H s
Vector 12 Occ=2.000000D+00 E=-5.211767D-01
MO Center= 2.2D-02, -8.8D-03, 2.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.142968 3 C px 152 0.141336 6 C px
186 0.133062 8 H s 196 0.133187 9 H s
176 -0.130790 7 H s 206 -0.130919 10 H s
61 0.109045 3 C px 148 0.107613 6 C px
95 -0.104799 4 C py 8 -0.103610 1 C py
Vector 13 Occ=2.000000D+00 E=-4.678623D-01
MO Center= 2.8D-02, -5.2D-03, 2.2D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.246337 5 C s 35 0.238569 2 C s
65 -0.134316 3 C px 152 -0.128507 6 C px
93 0.108653 4 C s 151 0.107636 6 C s
64 -0.105831 3 C s 6 -0.104819 1 C s
186 -0.101819 8 H s 8 -0.100949 1 C py
Vector 14 Occ=2.000000D+00 E=-4.666173D-01
MO Center= -4.8D-02, 1.8D-02, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.177530 2 C s 122 0.166852 5 C s
153 -0.164696 6 C py 66 0.157512 3 C py
8 0.135011 1 C py 95 -0.133781 4 C py
149 -0.119818 6 C py 62 0.114421 3 C py
7 0.105142 1 C px 37 0.101046 2 C py
Vector 15 Occ=2.000000D+00 E=-4.084796D-01
MO Center= -1.7D-02, 9.7D-03, -5.0D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.182038 2 C pz 125 0.181845 5 C pz
9 0.143490 1 C pz 154 0.143471 6 C pz
67 0.140398 3 C pz 96 0.140381 4 C pz
34 0.117252 2 C pz 121 0.117125 5 C pz
42 0.102149 2 C pz 129 0.102084 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.038600D-01
MO Center= -3.2D-02, 1.4D-02, 1.9D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.178485 5 C px 36 0.175504 2 C px
152 0.155334 6 C px 65 -0.153548 3 C px
94 0.131008 4 C px 7 -0.129443 1 C px
119 -0.120620 5 C px 32 0.118611 2 C px
148 0.110725 6 C px 61 -0.109308 3 C px
Vector 17 Occ=2.000000D+00 E=-3.966236D-01
MO Center= 3.3D-02, -1.4D-02, 7.4D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.205362 3 C py 153 0.198640 6 C py
94 -0.153656 4 C px 7 -0.151233 1 C px
62 0.143580 3 C py 149 0.139094 6 C py
95 -0.135520 4 C py 8 -0.131216 1 C py
36 0.112860 2 C px 90 -0.107573 4 C px
Vector 18 Occ=2.000000D+00 E=-2.795895D-01
MO Center= -1.7D-03, 1.8D-03, -1.6D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.197703 1 C pz 67 -0.197534 3 C pz
96 -0.197482 4 C pz 154 0.197796 6 C pz
13 0.161435 1 C pz 71 -0.161397 3 C pz
100 -0.161340 4 C pz 158 0.161514 6 C pz
5 0.132080 1 C pz 63 -0.131998 3 C pz
Vector 19 Occ=2.000000D+00 E=-2.484933D-01
MO Center= 4.1D-03, -3.2D-03, 2.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.239925 2 C py 124 -0.239160 5 C py
41 0.195610 2 C py 128 -0.194920 5 C py
33 0.159976 2 C py 120 -0.159411 5 C py
68 0.147929 3 C s 97 0.148497 4 C s
10 0.146015 1 C s 155 0.146358 6 C s
Vector 20 Occ=2.000000D+00 E=-2.174454D-01
MO Center= 1.1D-02, -5.3D-03, 9.2D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.221931 2 C pz 125 -0.222096 5 C pz
42 0.191959 2 C pz 129 -0.192127 5 C pz
71 0.150484 3 C pz 100 -0.150603 4 C pz
67 0.149528 3 C pz 96 -0.149653 4 C pz
13 0.147662 1 C pz 158 -0.147562 6 C pz
Vector 21 Occ=0.000000D+00 E=-4.654788D-02
MO Center= -1.4D-02, 8.2D-03, -2.7D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.321308 1 C pz 162 -0.321626 6 C pz
75 -0.316809 3 C pz 104 0.316375 4 C pz
13 0.284940 1 C pz 158 -0.285224 6 C pz
71 -0.281987 3 C pz 100 0.281681 4 C pz
9 0.210695 1 C pz 154 -0.210910 6 C pz
Vector 22 Occ=0.000000D+00 E=-3.195774D-02
MO Center= 1.1D-02, -4.7D-03, -2.1D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.410644 2 C pz 133 0.409264 5 C pz
42 0.314043 2 C pz 129 0.313827 5 C pz
75 -0.288290 3 C pz 104 -0.288341 4 C pz
17 -0.285526 1 C pz 162 -0.284456 6 C pz
38 0.228328 2 C pz 125 0.228164 5 C pz
Vector 23 Occ=0.000000D+00 E=-2.071486D-03
MO Center= -6.9D-02, 2.5D-02, 2.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.300348 2 C s 130 5.296602 5 C s
178 -2.200676 7 H s 208 -2.207426 10 H s
188 -2.159096 8 H s 198 -2.165945 9 H s
16 1.978484 1 C py 160 -1.965959 6 C px
103 -1.954597 4 C py 73 1.927877 3 C px
Vector 24 Occ=0.000000D+00 E= 2.998661D-03
MO Center= 5.5D-03, 1.1D-02, 4.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.923447 7 H s 188 1.928158 8 H s
198 -1.915705 9 H s 208 -1.912995 10 H s
73 -1.256378 3 C px 160 -1.245047 6 C px
15 0.944631 1 C px 159 0.936646 6 C s
14 -0.930259 1 C s 101 0.927274 4 C s
Vector 25 Occ=0.000000D+00 E= 8.198483D-03
MO Center= 4.6D-02, -2.0D-02, 1.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.152964 8 H s 198 -2.153995 9 H s
178 2.098168 7 H s 208 2.095976 10 H s
73 1.202246 3 C px 103 -1.178298 4 C py
160 1.146173 6 C px 16 -1.122912 1 C py
131 0.702352 5 C px 44 0.689468 2 C px
Vector 26 Occ=0.000000D+00 E= 2.945304D-02
MO Center= -1.4D-02, 7.1D-03, 9.2D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.300292 7 H s 188 4.281865 8 H s
198 -4.284548 9 H s 208 4.301701 10 H s
16 4.123494 1 C py 103 -4.101594 4 C py
44 3.829955 2 C px 131 -3.800982 5 C px
160 3.335813 6 C px 73 -3.308894 3 C px
Vector 27 Occ=0.000000D+00 E= 5.515998D-02
MO Center= 1.9D-02, 4.8D-02, 9.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.854061 2 C s 130 15.584087 5 C s
159 -7.376662 6 C s 101 -7.263782 4 C s
14 -7.213387 1 C s 72 -7.095035 3 C s
160 -3.043284 6 C px 73 2.860260 3 C px
15 -2.463396 1 C px 102 2.413501 4 C px
Vector 28 Occ=0.000000D+00 E= 5.574963D-02
MO Center= -1.0D-02, -5.6D-02, 2.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.161071 5 C s 188 -3.358941 8 H s
178 -3.339497 7 H s 198 3.320407 9 H s
208 3.297265 10 H s 43 -3.037113 2 C s
16 2.870839 1 C py 103 2.769987 4 C py
14 -2.383848 1 C s 72 -2.375904 3 C s
Vector 29 Occ=0.000000D+00 E= 5.969669D-02
MO Center= -3.9D-02, 2.3D-02, -1.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.494751 1 C pz 162 0.485660 6 C pz
75 0.482359 3 C pz 104 0.473045 4 C pz
46 -0.217349 2 C pz 13 -0.214163 1 C pz
158 -0.214199 6 C pz 71 -0.212245 3 C pz
100 -0.212264 4 C pz 133 -0.205136 5 C pz
Vector 30 Occ=0.000000D+00 E= 6.687548D-02
MO Center= -1.6D-02, 8.7D-03, -1.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.284131 1 C s 159 1.284941 6 C s
72 1.278435 3 C s 101 1.276938 4 C s
10 -0.871912 1 C s 155 -0.872794 6 C s
68 -0.861414 3 C s 97 -0.862406 4 C s
188 -0.785908 8 H s 198 -0.789607 9 H s
Vector 31 Occ=0.000000D+00 E= 8.286667D-02
MO Center= -7.3D-04, -8.1D-04, -9.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.052831 1 C pz 162 -2.057974 6 C pz
75 2.042388 3 C pz 104 -2.039776 4 C pz
46 -1.673162 2 C pz 133 1.673806 5 C pz
42 -0.231595 2 C pz 129 0.231789 5 C pz
38 -0.131044 2 C pz 125 0.131058 5 C pz
Vector 32 Occ=0.000000D+00 E= 8.562822D-02
MO Center= 2.1D-02, -9.4D-03, -5.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.665892 1 C pz 104 -0.668238 4 C pz
75 -0.657890 3 C pz 162 0.654281 6 C pz
71 0.212615 3 C pz 100 0.212987 4 C pz
13 -0.206075 1 C pz 158 -0.205575 6 C pz
131 0.090649 5 C px 161 -0.089512 6 C py
Vector 33 Occ=0.000000D+00 E= 9.715195D-02
MO Center= 9.8D-03, -3.9D-03, 4.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.640120 8 H s 198 1.640275 9 H s
178 -1.630465 7 H s 208 -1.627787 10 H s
15 -1.483962 1 C px 102 -1.483301 4 C px
73 -1.296151 3 C px 160 -1.284853 6 C px
161 0.894896 6 C py 74 0.885667 3 C py
Vector 34 Occ=0.000000D+00 E= 1.074508D-01
MO Center= -4.3D-02, 2.3D-02, -2.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.992175 2 C s 130 18.052119 5 C s
160 -5.579071 6 C px 73 5.461523 3 C px
16 5.337321 1 C py 103 -5.236790 4 C py
178 -4.432948 7 H s 208 -4.437012 10 H s
188 -4.370308 8 H s 198 -4.371748 9 H s
Vector 35 Occ=0.000000D+00 E= 1.193932D-01
MO Center= 9.6D-02, -3.3D-02, 8.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.432968 2 C s 130 -5.266030 5 C s
15 -5.075341 1 C px 159 -4.919205 6 C s
14 4.883752 1 C s 102 -4.204860 4 C px
161 -4.193439 6 C py 101 -3.971918 4 C s
72 3.946459 3 C s 73 3.939028 3 C px
Vector 36 Occ=0.000000D+00 E= 1.200157D-01
MO Center= 2.6D-02, -1.9D-02, 1.9D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -3.216824 3 C px 103 3.217761 4 C py
198 3.229383 9 H s 188 3.147164 8 H s
160 -3.122162 6 C px 178 -3.104835 7 H s
208 -3.093670 10 H s 16 3.044325 1 C py
102 -1.225878 4 C px 15 -1.187318 1 C px
Vector 37 Occ=0.000000D+00 E= 1.221390D-01
MO Center= -1.4D-01, 7.7D-02, 7.1D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.612473 2 C px 131 -15.349443 5 C px
16 12.263401 1 C py 103 -12.050735 4 C py
74 -10.829641 3 C py 161 10.375487 6 C py
132 7.991498 5 C py 178 -7.989563 7 H s
208 7.982983 10 H s 160 7.543964 6 C px
Vector 38 Occ=0.000000D+00 E= 1.329592D-01
MO Center= -7.0D-03, 4.1D-03, -1.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.165081 1 C pz 162 -2.165644 6 C pz
75 -2.088784 3 C pz 104 2.088605 4 C pz
71 0.348495 3 C pz 100 -0.348464 4 C pz
13 -0.337680 1 C pz 158 0.337756 6 C pz
16 0.141835 1 C py 178 -0.129091 7 H s
Vector 39 Occ=0.000000D+00 E= 1.336276D-01
MO Center= -5.7D-02, 3.3D-02, 1.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.237530 7 H s 208 3.231852 10 H s
188 -3.101996 8 H s 198 -3.091563 9 H s
44 2.169341 2 C px 16 -2.148394 1 C py
131 2.057188 5 C px 160 2.042659 6 C px
103 -1.929781 4 C py 73 1.889127 3 C px
Vector 40 Occ=0.000000D+00 E= 1.409362D-01
MO Center= -1.3D-02, -8.8D-03, 3.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -3.763842 5 C pz 46 3.712751 2 C pz
104 1.703119 4 C pz 75 -1.675854 3 C pz
162 1.649220 6 C pz 17 -1.622549 1 C pz
13 -0.399119 1 C pz 158 0.396183 6 C pz
71 -0.383571 3 C pz 100 0.380247 4 C pz
Vector 41 Occ=0.000000D+00 E= 1.421893D-01
MO Center= 4.2D-02, -3.0D-02, 1.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.637034 2 C py 132 -5.576801 5 C py
103 5.060040 4 C py 16 -4.907585 1 C py
73 -3.760947 3 C px 160 3.681668 6 C px
43 -3.607524 2 C s 130 -3.541282 5 C s
74 -3.361892 3 C py 161 3.345442 6 C py
Vector 42 Occ=0.000000D+00 E= 1.424831D-01
MO Center= 1.2D-02, 9.4D-03, 2.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.833224 2 C pz 133 2.762137 5 C pz
75 -1.478367 3 C pz 17 -1.469517 1 C pz
104 -1.451108 4 C pz 162 -1.439757 6 C pz
73 0.640027 3 C px 160 -0.617327 6 C px
198 0.538920 9 H s 15 0.505387 1 C px
Vector 43 Occ=0.000000D+00 E= 1.453322D-01
MO Center= 6.0D-02, -3.0D-02, 1.1D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.174268 3 C px 15 6.084280 1 C px
102 -5.970849 4 C px 160 -5.874912 6 C px
188 -4.135893 8 H s 198 4.154058 9 H s
178 3.735600 7 H s 208 -3.725591 10 H s
103 3.264189 4 C py 161 3.194813 6 C py
Vector 44 Occ=0.000000D+00 E= 1.498141D-01
MO Center= -1.3D-02, 3.8D-03, -1.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.539397 2 C s 130 -13.443673 5 C s
101 -8.818099 4 C s 14 8.748810 1 C s
72 8.775923 3 C s 159 -8.792353 6 C s
16 -7.372284 1 C py 103 -7.199000 4 C py
74 -6.058157 3 C py 161 -5.884894 6 C py
Vector 45 Occ=0.000000D+00 E= 1.564322D-01
MO Center= 1.2D-03, -1.5D-03, -1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.266571 5 C s 43 9.207234 2 C s
14 7.883519 1 C s 159 -7.854549 6 C s
72 7.669224 3 C s 101 -7.642018 4 C s
132 -3.605747 5 C py 45 -3.410603 2 C py
44 -1.970645 2 C px 188 -1.690906 8 H s
Vector 46 Occ=0.000000D+00 E= 1.872504D-01
MO Center= -6.8D-03, 3.9D-03, 1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.974644 5 C s 43 11.903878 2 C s
14 -4.887121 1 C s 159 -4.844028 6 C s
72 -4.788127 3 C s 101 -4.749089 4 C s
45 3.243023 2 C py 132 -3.228497 5 C py
102 2.731402 4 C px 161 2.744309 6 C py
Vector 47 Occ=0.000000D+00 E= 1.965871D-01
MO Center= -5.8D-03, 2.8D-03, 7.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.712736 2 C pz 133 -7.710824 5 C pz
17 -4.611387 1 C pz 162 4.610224 6 C pz
75 -4.571939 3 C pz 104 4.570507 4 C pz
42 -0.708794 2 C pz 129 0.708587 5 C pz
13 0.429308 1 C pz 158 -0.429405 6 C pz
Vector 48 Occ=0.000000D+00 E= 2.033181D-01
MO Center= -5.5D-03, 4.7D-03, -8.9D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.633582 2 C s 130 48.584037 5 C s
14 -23.343401 1 C s 159 -23.392628 6 C s
72 -22.982686 3 C s 101 -23.039334 4 C s
160 -7.712248 6 C px 73 7.628883 3 C px
15 -5.650864 1 C px 102 5.517394 4 C px
Vector 49 Occ=0.000000D+00 E= 2.101085D-01
MO Center= 1.2D-02, -6.5D-03, 1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.618645 2 C px 131 -19.953273 5 C px
74 -11.517272 3 C py 132 10.800585 5 C py
161 10.787433 6 C py 45 -9.454597 2 C py
103 -8.494224 4 C py 14 -8.358636 1 C s
159 8.334241 6 C s 16 8.278141 1 C py
Vector 50 Occ=0.000000D+00 E= 2.130160D-01
MO Center= -4.3D-02, 2.3D-02, 4.0D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 18.784963 2 C py 132 17.518764 5 C py
161 -16.443569 6 C py 15 -16.253556 1 C px
102 -15.145569 4 C px 74 -14.929309 3 C py
131 10.244049 5 C px 44 7.878866 2 C px
130 -7.848404 5 C s 43 7.715494 2 C s
Vector 51 Occ=0.000000D+00 E= 2.514993D-01
MO Center= -5.0D-02, 2.9D-02, -1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.932116 1 C py 160 -5.881019 6 C px
73 -5.754499 3 C px 103 5.724839 4 C py
178 -4.597523 7 H s 208 -4.593748 10 H s
188 4.494623 8 H s 198 4.467747 9 H s
10 3.305893 1 C s 155 3.299812 6 C s
Vector 52 Occ=0.000000D+00 E= 2.610107D-01
MO Center= 2.9D-01, -1.4D-01, 4.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.179242 2 C px 131 -13.576280 5 C px
74 -11.260020 3 C py 103 -10.628106 4 C py
16 10.065690 1 C py 132 8.772274 5 C py
161 8.300046 6 C py 160 6.405252 6 C px
102 -6.093377 4 C px 72 5.713745 3 C s
Vector 53 Occ=0.000000D+00 E= 2.687352D-01
MO Center= -1.4D-01, 7.0D-02, 1.1D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.510200 1 C px 45 -6.759708 2 C py
161 6.292990 6 C py 73 -6.216679 3 C px
102 5.787220 4 C px 131 -5.435780 5 C px
160 -4.126661 6 C px 132 -4.005849 5 C py
188 3.800523 8 H s 198 -3.808312 9 H s
Vector 54 Occ=0.000000D+00 E= 2.725059D-01
MO Center= 4.1D-02, -1.6D-02, -1.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.619343 2 C s 130 13.614221 5 C s
103 -8.137142 4 C py 16 8.045758 1 C py
73 7.101081 3 C px 160 -6.978870 6 C px
45 -6.489831 2 C py 132 6.480768 5 C py
188 -4.347756 8 H s 198 -4.338793 9 H s
Vector 55 Occ=0.000000D+00 E= 2.922604D-01
MO Center= -2.0D-01, 9.5D-02, 1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.548947 2 C s 130 -13.529914 5 C s
16 -10.961766 1 C py 103 -9.440757 4 C py
161 -9.058975 6 C py 14 7.883700 1 C s
159 -7.881184 6 C s 74 -7.694969 3 C py
72 7.091461 3 C s 101 -7.088597 4 C s
Vector 56 Occ=0.000000D+00 E= 3.225524D-01
MO Center= 1.8D-02, -9.2D-03, -1.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.807637 2 C px 131 -22.639948 5 C px
103 -16.582868 4 C py 16 16.366758 1 C py
73 -12.772556 3 C px 160 12.680183 6 C px
132 11.516746 5 C py 45 -11.171492 2 C py
74 -10.550867 3 C py 161 10.397870 6 C py
Vector 57 Occ=0.000000D+00 E= 3.381738D-01
MO Center= 8.7D-03, -6.7D-03, 1.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.329153 1 C s 68 -6.354381 3 C s
97 -6.325429 4 C s 155 6.304131 6 C s
40 5.203687 2 C px 127 5.166612 5 C px
98 2.865454 4 C px 11 2.843416 1 C px
41 -2.581178 2 C py 128 -2.593224 5 C py
Vector 58 Occ=0.000000D+00 E= 4.035771D-01
MO Center= -7.5D-02, 3.9D-02, 2.2D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.457536 2 C s 130 16.436183 5 C s
16 5.401445 1 C py 103 -5.293916 4 C py
160 -5.190056 6 C px 73 5.054175 3 C px
132 4.944034 5 C py 45 -4.896475 2 C py
159 -3.452824 6 C s 14 -3.426830 1 C s
Vector 59 Occ=0.000000D+00 E= 4.186420D-01
MO Center= 6.5D-03, 1.3D-04, 5.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.241023 3 C s 97 -3.184628 4 C s
10 2.998241 1 C s 155 2.975113 6 C s
188 -2.720586 8 H s 198 -2.709734 9 H s
73 2.676881 3 C px 103 -2.536907 4 C py
178 2.462873 7 H s 208 2.464757 10 H s
Vector 60 Occ=0.000000D+00 E= 4.269987D-01
MO Center= 4.9D-02, -2.3D-02, 2.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.845577 2 C s 130 21.792230 5 C s
14 -9.605955 1 C s 159 -9.645829 6 C s
101 -9.572374 4 C s 72 -9.524225 3 C s
160 -3.900706 6 C px 73 3.639776 3 C px
16 3.389498 1 C py 103 -3.202021 4 C py
Vector 61 Occ=0.000000D+00 E= 4.411660D-01
MO Center= 5.5D-02, -2.7D-02, 1.6D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.848028 3 C s 97 -5.863286 4 C s
10 5.539430 1 C s 155 -5.535124 6 C s
69 -3.798120 3 C px 156 -3.618826 6 C px
99 -3.536925 4 C py 12 -3.474480 1 C py
39 -3.466073 2 C s 126 3.460251 5 C s
Vector 62 Occ=0.000000D+00 E= 4.830083D-01
MO Center= -5.2D-02, 2.9D-02, 1.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.361261 1 C s 155 -12.390381 6 C s
68 -11.849112 3 C s 97 11.876715 4 C s
40 6.706440 2 C px 127 -6.717850 5 C px
156 -4.946685 6 C px 69 4.813644 3 C px
73 3.885133 3 C px 160 -3.821861 6 C px
Vector 63 Occ=0.000000D+00 E= 4.870080D-01
MO Center= -7.8D-02, 4.0D-02, -1.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.566836 6 C s 10 1.557755 1 C s
68 -1.499711 3 C s 97 1.497171 4 C s
40 0.832702 2 C px 127 -0.831825 5 C px
156 -0.626469 6 C px 73 0.619276 3 C px
103 0.610095 4 C py 160 -0.612342 6 C px
Vector 64 Occ=0.000000D+00 E= 5.086655D-01
MO Center= 5.4D-02, -2.5D-02, -5.0D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.133982 2 C s 126 -1.135213 5 C s
71 -0.678121 3 C pz 100 -0.675897 4 C pz
13 0.654595 1 C pz 158 0.653744 6 C pz
142 0.429763 5 C dxz 55 0.418209 2 C dxz
17 -0.406667 1 C pz 75 0.406511 3 C pz
Vector 65 Occ=0.000000D+00 E= 5.180774D-01
MO Center= -4.5D-02, 1.5D-03, -1.1D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.753251 5 C s 39 11.580285 2 C s
160 5.949707 6 C px 73 5.663396 3 C px
130 5.567898 5 C s 43 -5.371255 2 C s
103 4.605123 4 C py 16 4.544893 1 C py
15 -3.664407 1 C px 12 3.626046 1 C py
Vector 66 Occ=0.000000D+00 E= 5.187122D-01
MO Center= 2.3D-02, 6.7D-03, 2.5D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.456871 4 C s 159 4.473671 6 C s
14 4.271432 1 C s 72 4.242279 3 C s
39 2.740031 2 C s 188 -2.425087 8 H s
178 -2.357895 7 H s 43 -2.334280 2 C s
198 -2.200658 9 H s 208 -2.119986 10 H s
Vector 67 Occ=0.000000D+00 E= 5.312754D-01
MO Center= 4.3D-02, -1.8D-02, -7.2D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.828849 3 C s 97 -8.837863 4 C s
10 8.318338 1 C s 155 -8.325111 6 C s
43 -6.911356 2 C s 130 6.892660 5 C s
101 5.494712 4 C s 72 -5.464246 3 C s
159 5.335352 6 C s 14 -5.306389 1 C s
Vector 68 Occ=0.000000D+00 E= 5.378117D-01
MO Center= -2.9D-02, 9.6D-03, -9.7D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.695731 4 C s 10 5.660069 1 C s
68 -5.685365 3 C s 155 5.685231 6 C s
16 4.225382 1 C py 103 4.113910 4 C py
160 -4.098191 6 C px 73 -3.995876 3 C px
178 -2.974861 7 H s 208 -2.970529 10 H s
Vector 69 Occ=0.000000D+00 E= 5.509394D-01
MO Center= -3.6D-03, 5.0D-03, 8.8D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.905152 1 C pz 158 -0.901714 6 C pz
71 0.892679 3 C pz 100 -0.889452 4 C pz
46 -0.557374 2 C pz 133 0.555929 5 C pz
9 -0.406914 1 C pz 67 -0.407080 3 C pz
96 0.404787 4 C pz 154 0.404548 6 C pz
Vector 70 Occ=0.000000D+00 E= 5.562849D-01
MO Center= 3.0D-02, -1.7D-02, 4.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.445296 4 C pz 71 0.439419 3 C pz
158 0.433234 6 C pz 13 0.427271 1 C pz
57 -0.365652 2 C dyz 144 0.366219 5 C dyz
96 -0.326387 4 C pz 67 -0.323532 3 C pz
154 -0.319630 6 C pz 9 -0.316718 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.649282D-01
MO Center= -6.5D-03, 3.0D-03, -1.4D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.281941 1 C pz 158 -1.282982 6 C pz
71 -1.267587 3 C pz 100 1.268346 4 C pz
17 -1.195982 1 C pz 162 1.196578 6 C pz
75 1.176409 3 C pz 104 -1.176843 4 C pz
55 0.666815 2 C dxz 142 -0.664929 5 C dxz
Vector 72 Occ=0.000000D+00 E= 5.890029D-01
MO Center= -4.8D-02, 2.8D-02, 1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.424857 1 C s 68 -3.419558 3 C s
155 3.383251 6 C s 97 -3.322300 4 C s
177 -2.873562 7 H s 207 -2.872527 10 H s
187 2.765389 8 H s 197 2.748247 9 H s
156 -2.115685 6 C px 69 -2.014864 3 C px
Vector 73 Occ=0.000000D+00 E= 5.943072D-01
MO Center= -6.6D-02, 3.6D-02, 3.9D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.687727 2 C s 126 -9.706605 5 C s
10 -7.770105 1 C s 155 7.765370 6 C s
68 -6.953080 3 C s 97 6.946831 4 C s
43 3.029873 2 C s 130 -3.023657 5 C s
35 -2.855923 2 C s 122 2.857760 5 C s
Vector 74 Occ=0.000000D+00 E= 6.009574D-01
MO Center= -1.6D-02, 8.8D-03, -6.1D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.085608 5 C s 39 -2.071601 2 C s
10 1.907988 1 C s 155 -1.867713 6 C s
97 -1.592940 4 C s 68 1.552155 3 C s
43 -0.991483 2 C s 130 0.986167 5 C s
177 -0.772091 7 H s 197 0.764971 9 H s
Vector 75 Occ=0.000000D+00 E= 6.036274D-01
MO Center= 9.9D-02, -4.7D-02, 5.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.035846 2 C px 131 -10.641581 5 C px
74 -7.614169 3 C py 161 7.194291 6 C py
97 6.942657 4 C s 68 -6.886982 3 C s
10 6.544596 1 C s 155 -6.562021 6 C s
132 5.795891 5 C py 103 -5.491072 4 C py
Vector 76 Occ=0.000000D+00 E= 6.100434D-01
MO Center= -6.8D-03, -7.1D-04, 1.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.664818 2 C s 126 12.651206 5 C s
130 -9.380268 5 C s 43 -9.320629 2 C s
14 6.541215 1 C s 159 6.533478 6 C s
72 6.482977 3 C s 101 6.418369 4 C s
155 -3.600733 6 C s 10 -3.570214 1 C s
Vector 77 Occ=0.000000D+00 E= 6.136958D-01
MO Center= 1.1D-02, -4.5D-03, -1.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.438673 2 C pz 133 -1.435139 5 C pz
42 1.369363 2 C pz 129 1.367925 5 C pz
44 0.816966 2 C px 97 0.806820 4 C s
131 -0.790248 5 C px 68 -0.734973 3 C s
75 0.737738 3 C pz 104 0.736606 4 C pz
Vector 78 Occ=0.000000D+00 E= 6.276447D-01
MO Center= 2.2D-02, -1.2D-02, -1.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.783946 2 C s 130 31.734118 5 C s
14 -11.613543 1 C s 159 -11.667367 6 C s
72 -11.399528 3 C s 101 -11.450960 4 C s
39 -9.183324 2 C s 126 -9.185566 5 C s
68 8.371776 3 C s 97 8.373990 4 C s
Vector 79 Occ=0.000000D+00 E= 6.471563D-01
MO Center= -2.9D-02, 1.5D-02, -1.2D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.600358 6 C dyz 86 0.591738 3 C dyz
26 -0.535848 1 C dxz 113 -0.531075 4 C dxz
99 -0.361991 4 C py 155 0.361780 6 C s
10 -0.357743 1 C s 69 -0.337521 3 C px
131 -0.294012 5 C px 28 -0.288358 1 C dyz
Vector 80 Occ=0.000000D+00 E= 6.510804D-01
MO Center= -3.5D-03, 1.4D-03, 2.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.879187 2 C pz 133 -3.879090 5 C pz
42 -2.283605 2 C pz 129 2.283970 5 C pz
17 -2.223436 1 C pz 162 2.223875 6 C pz
75 -2.209132 3 C pz 104 2.208578 4 C pz
13 1.091839 1 C pz 158 -1.094423 6 C pz
Vector 81 Occ=0.000000D+00 E= 6.623730D-01
MO Center= -2.8D-02, 1.6D-02, -1.2D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.995429 2 C s 126 -8.982863 5 C s
161 8.095485 6 C py 74 8.036215 3 C py
43 -7.739744 2 C s 130 7.772122 5 C s
132 -6.843205 5 C py 45 -6.777757 2 C py
15 6.679918 1 C px 102 6.373739 4 C px
Vector 82 Occ=0.000000D+00 E= 6.665673D-01
MO Center= -3.5D-02, 1.5D-02, -2.4D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.476667 1 C s 155 -13.361973 6 C s
68 -13.177492 3 C s 97 13.062943 4 C s
40 11.765239 2 C px 127 -11.822542 5 C px
131 11.499543 5 C px 44 -11.147939 2 C px
156 -8.552632 6 C px 69 8.383861 3 C px
Vector 83 Occ=0.000000D+00 E= 6.859992D-01
MO Center= 1.9D-02, 2.1D-02, -1.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.790336 2 C px 131 -19.594363 5 C px
10 18.433120 1 C s 68 -18.399958 3 C s
97 17.284739 4 C s 155 -17.320220 6 C s
16 13.332714 1 C py 103 -13.365574 4 C py
132 10.027347 5 C py 73 -9.710143 3 C px
Vector 84 Occ=0.000000D+00 E= 6.870989D-01
MO Center= 7.6D-03, -3.5D-02, 3.0D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.209952 4 C s 155 -9.129390 6 C s
127 -6.970262 5 C px 68 6.456858 3 C s
10 -6.370307 1 C s 40 -5.611979 2 C px
98 -3.496230 4 C px 128 3.488930 5 C py
156 -3.176657 6 C px 11 -2.875928 1 C px
Vector 85 Occ=0.000000D+00 E= 7.483393D-01
MO Center= -4.3D-03, 3.3D-03, 1.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.704346 1 C pz 158 -0.705007 6 C pz
71 -0.701493 3 C pz 100 0.700480 4 C pz
26 0.559678 1 C dxz 113 -0.559305 4 C dxz
86 -0.412442 3 C dyz 173 0.410610 6 C dyz
184 -0.386620 7 H pz 194 0.386259 8 H pz
Vector 86 Occ=0.000000D+00 E= 7.712069D-01
MO Center= -7.9D-03, 5.7D-03, 5.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.537569 2 C s 126 -17.515482 5 C s
68 -8.096775 3 C s 97 8.092890 4 C s
10 -7.867110 1 C s 155 7.864021 6 C s
160 4.342220 6 C px 73 4.286180 3 C px
16 4.058911 1 C py 103 4.057606 4 C py
Vector 87 Occ=0.000000D+00 E= 7.998435D-01
MO Center= -1.2D-02, 7.4D-03, -8.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.593473 2 C dyz 144 -0.594372 5 C dyz
42 -0.520181 2 C pz 68 -0.518185 3 C s
129 -0.517497 5 C pz 97 0.495512 4 C s
184 -0.464572 7 H pz 214 -0.463959 10 H pz
194 -0.460898 8 H pz 204 -0.460059 9 H pz
Vector 88 Occ=0.000000D+00 E= 8.093037D-01
MO Center= 1.0D-02, -5.1D-03, 8.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.926046 5 C s 39 5.832178 2 C s
156 -3.136120 6 C px 12 3.031927 1 C py
99 -3.032747 4 C py 69 3.000486 3 C px
43 2.263670 2 C s 128 2.255906 5 C py
130 2.256953 5 C s 41 -2.053768 2 C py
Vector 89 Occ=0.000000D+00 E= 8.360878D-01
MO Center= -1.4D-02, 6.7D-03, 1.5D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.316567 3 C s 10 9.208898 1 C s
97 -9.150261 4 C s 155 9.043537 6 C s
40 8.960610 2 C px 127 8.877825 5 C px
41 -4.499844 2 C py 128 -4.401705 5 C py
98 2.508305 4 C px 11 2.493367 1 C px
Vector 90 Occ=0.000000D+00 E= 8.497563D-01
MO Center= -7.5D-03, 7.5D-03, 3.4D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.131251 1 C s 155 -16.197631 6 C s
68 -15.993091 3 C s 97 16.061770 4 C s
40 10.288502 2 C px 127 -10.312835 5 C px
69 7.361742 3 C px 156 -7.380309 6 C px
12 -5.687022 1 C py 99 5.627328 4 C py
Vector 91 Occ=0.000000D+00 E= 9.473614D-01
MO Center= 4.1D-03, 1.7D-02, 4.6D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.750582 2 C px 127 -6.760331 5 C px
155 -4.090000 6 C s 10 3.957539 1 C s
97 3.844939 4 C s 68 -3.714819 3 C s
128 3.471840 5 C py 41 -3.271262 2 C py
99 -2.232069 4 C py 12 2.154089 1 C py
Vector 92 Occ=0.000000D+00 E= 9.511750D-01
MO Center= 1.2D-01, -7.7D-02, 4.0D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.010393 3 C s 97 -3.803380 4 C s
10 3.761473 1 C s 155 3.434779 6 C s
40 2.910379 2 C px 127 2.622621 5 C px
16 2.244867 1 C py 160 -2.241200 6 C px
73 -2.177142 3 C px 103 2.172909 4 C py
Vector 93 Occ=0.000000D+00 E= 9.566854D-01
MO Center= 2.4D-02, -1.9D-02, -1.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -1.515925 4 C pz 158 -1.504241 6 C pz
13 1.494845 1 C pz 71 1.499177 3 C pz
68 -0.973548 3 C s 129 0.898609 5 C pz
155 0.883915 6 C s 42 -0.879101 2 C pz
57 -0.715068 2 C dyz 144 -0.717382 5 C dyz
Vector 94 Occ=0.000000D+00 E= 9.626221D-01
MO Center= 8.7D-03, -9.6D-03, -9.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.648372 6 C s 99 1.911019 4 C py
10 1.796962 1 C s 156 1.736257 6 C px
12 -1.658917 1 C py 151 -1.574996 6 C s
93 -1.511863 4 C s 6 -1.497712 1 C s
97 1.494885 4 C s 64 -1.431007 3 C s
Vector 95 Occ=0.000000D+00 E= 9.762270D-01
MO Center= 1.4D-02, 5.5D-05, 7.1D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.505054 2 C s 126 -1.507888 5 C s
10 -1.356458 1 C s 155 1.327542 6 C s
42 -1.235482 2 C pz 129 -1.221720 5 C pz
113 -1.056130 4 C dxz 26 1.050132 1 C dxz
86 0.829196 3 C dyz 173 -0.824800 6 C dyz
Vector 96 Occ=0.000000D+00 E= 9.806805D-01
MO Center= -6.6D-03, 1.2D-02, 1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 47.199581 2 C s 126 -47.205421 5 C s
10 -31.439052 1 C s 155 31.358883 6 C s
68 -30.763810 3 C s 97 30.746764 4 C s
12 15.481360 1 C py 99 15.180011 4 C py
156 14.812581 6 C px 69 14.653292 3 C px
Vector 97 Occ=0.000000D+00 E= 1.007049D+00
MO Center= -1.2D-01, 6.1D-02, -1.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.238486 2 C px 127 4.190766 5 C px
68 -3.873712 3 C s 97 -3.696434 4 C s
155 3.566670 6 C s 10 3.487804 1 C s
41 -2.135187 2 C py 128 -2.124661 5 C py
157 -1.794305 6 C py 11 1.690890 1 C px
Vector 98 Occ=0.000000D+00 E= 1.023340D+00
MO Center= -1.2D-02, 8.3D-03, 1.7D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.213247 2 C s 126 -5.212368 5 C s
10 -3.412766 1 C s 155 3.360840 6 C s
97 3.319983 4 C s 68 -3.269455 3 C s
12 1.684465 1 C py 99 1.623847 4 C py
156 1.608356 6 C px 69 1.558823 3 C px
Vector 99 Occ=0.000000D+00 E= 1.050396D+00
MO Center= -1.6D-02, 8.1D-03, 5.5D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.124009 3 C dyz 173 -1.097771 6 C dyz
13 1.076646 1 C pz 158 -1.078021 6 C pz
71 -0.990376 3 C pz 100 0.991241 4 C pz
113 0.994457 4 C dxz 26 -0.961299 1 C dxz
28 -0.552241 1 C dyz 115 0.546126 4 C dyz
Vector 100 Occ=0.000000D+00 E= 1.090518D+00
MO Center= -2.8D-02, 1.4D-02, 1.2D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.626861 2 C s 130 7.615363 5 C s
14 -4.003019 1 C s 159 -4.012257 6 C s
72 -3.936187 3 C s 101 -3.953060 4 C s
126 2.703172 5 C s 39 2.640275 2 C s
53 2.305126 2 C dxx 156 -2.307482 6 C px
Vector 101 Occ=0.000000D+00 E= 1.091344D+00
MO Center= -2.4D-03, 1.6D-03, -2.8D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.272990 2 C pz 129 -2.272733 5 C pz
173 -1.107615 6 C dyz 86 -1.058495 3 C dyz
57 -1.050213 2 C dyz 144 -1.042876 5 C dyz
71 -0.994300 3 C pz 100 0.993527 4 C pz
26 -0.964725 1 C dxz 13 -0.952297 1 C pz
Vector 102 Occ=0.000000D+00 E= 1.130657D+00
MO Center= -2.8D-02, 1.4D-02, 2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.042588 2 C s 130 7.026741 5 C s
10 -4.523500 1 C s 155 -4.495147 6 C s
68 -4.376675 3 C s 97 -4.341850 4 C s
132 2.387718 5 C py 16 2.374117 1 C py
45 -2.379987 2 C py 103 -2.375742 4 C py
Vector 103 Occ=0.000000D+00 E= 1.189527D+00
MO Center= 2.5D-03, 1.1D-03, 6.3D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.729058 1 C s 155 -11.766097 6 C s
68 11.655760 3 C s 97 -11.614877 4 C s
69 -5.843448 3 C px 156 -5.860026 6 C px
39 -5.250476 2 C s 126 5.254527 5 C s
11 4.242777 1 C px 98 4.224587 4 C px
Vector 104 Occ=0.000000D+00 E= 1.205268D+00
MO Center= -1.4D-02, 1.1D-02, -2.0D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.832119 1 C s 68 -12.691620 3 C s
97 -12.647924 4 C s 155 12.702975 6 C s
40 7.578490 2 C px 127 7.434700 5 C px
156 3.986037 6 C px 69 3.942137 3 C px
128 -3.792085 5 C py 41 -3.704090 2 C py
Vector 105 Occ=0.000000D+00 E= 1.228355D+00
MO Center= 1.2D-01, -5.7D-02, -1.1D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.909130 2 C s 126 -9.898059 5 C s
68 4.790850 3 C s 97 -4.781299 4 C s
10 4.562099 1 C s 155 -4.576051 6 C s
70 -3.571133 3 C py 130 3.434307 5 C s
43 -3.401915 2 C s 157 -3.124002 6 C py
Vector 106 Occ=0.000000D+00 E= 1.237054D+00
MO Center= -1.1D-01, 5.0D-02, -3.8D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 -2.945995 1 C px 27 2.868240 1 C dyy
114 2.810780 4 C dyy 157 -2.784063 6 C py
6 2.690142 1 C s 151 -2.695201 6 C s
64 -2.671138 3 C s 93 2.676350 4 C s
98 2.540833 4 C px 70 2.311998 3 C py
Vector 107 Occ=0.000000D+00 E= 1.251930D+00
MO Center= 1.4D-02, -7.6D-03, 4.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.106261 2 C s 130 5.072660 5 C s
126 4.710024 5 C s 39 4.641873 2 C s
16 2.958068 1 C py 103 -2.971123 4 C py
73 2.655597 3 C px 160 -2.653185 6 C px
97 -2.535729 4 C s 68 -2.485445 3 C s
Vector 108 Occ=0.000000D+00 E= 1.265857D+00
MO Center= -9.3D-03, 1.2D-02, -5.9D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.258165 3 C dxz 171 -1.234302 6 C dxz
28 1.219232 1 C dyz 115 -1.213742 4 C dyz
40 -1.199226 2 C px 127 1.188976 5 C px
68 1.155017 3 C s 97 -1.088471 4 C s
155 0.998807 6 C s 10 -0.983248 1 C s
Vector 109 Occ=0.000000D+00 E= 1.272197D+00
MO Center= -1.3D-02, 1.2D-03, -7.1D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.487103 2 C dyz 144 1.462549 5 C dyz
113 -1.266428 4 C dxz 26 -1.246600 1 C dxz
86 -1.047749 3 C dyz 173 -1.032959 6 C dyz
55 0.765647 2 C dxz 171 0.742512 6 C dxz
142 0.711981 5 C dxz 84 0.678684 3 C dxz
Vector 110 Occ=0.000000D+00 E= 1.304164D+00
MO Center= 1.3D-01, -3.2D-02, 7.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.783086 2 C s 40 4.701183 2 C px
126 -4.261762 5 C s 10 3.759825 1 C s
70 -3.765956 3 C py 69 2.876733 3 C px
157 -2.774575 6 C py 97 -2.585807 4 C s
43 -2.356475 2 C s 130 2.172576 5 C s
Vector 111 Occ=0.000000D+00 E= 1.304184D+00
MO Center= 3.0D-02, -2.8D-02, -6.0D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.508895 5 C s 98 4.334521 4 C px
39 -3.917998 2 C s 11 3.732785 1 C px
155 3.338041 6 C s 128 -3.247202 5 C py
68 -3.078119 3 C s 41 -2.711914 2 C py
127 2.451752 5 C px 130 -2.234878 5 C s
Vector 112 Occ=0.000000D+00 E= 1.306566D+00
MO Center= -9.7D-03, 2.9D-03, -3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.978580 1 C dyz 115 -1.948721 4 C dyz
127 1.561338 5 C px 173 1.483938 6 C dyz
86 -1.450771 3 C dyz 40 -1.441743 2 C px
171 1.375139 6 C dxz 84 -1.361725 3 C dxz
97 -0.839493 4 C s 155 0.839778 6 C s
Vector 113 Occ=0.000000D+00 E= 1.309708D+00
MO Center= -2.1D-01, 8.9D-02, 2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -17.613792 5 C px 40 17.348192 2 C px
97 9.678300 4 C s 68 -9.513972 3 C s
155 -9.369901 6 C s 10 9.245707 1 C s
41 -8.770763 2 C py 128 8.691417 5 C py
11 8.293941 1 C px 98 -7.668482 4 C px
Vector 114 Occ=0.000000D+00 E= 1.349302D+00
MO Center= -1.1D-04, -9.1D-04, 6.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.750613 2 C dxz 142 2.751105 5 C dxz
84 1.599208 3 C dxz 171 1.574609 6 C dxz
113 1.451749 4 C dxz 26 1.432534 1 C dxz
57 -1.371054 2 C dyz 144 -1.377260 5 C dyz
115 -0.914735 4 C dyz 28 -0.889232 1 C dyz
Vector 115 Occ=0.000000D+00 E= 1.358052D+00
MO Center= 2.3D-02, -8.6D-03, 3.3D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.292343 2 C s 130 -16.267902 5 C s
39 15.861217 2 C s 126 15.814782 5 C s
68 -9.539330 3 C s 155 -9.516189 6 C s
10 -9.429147 1 C s 97 -9.450076 4 C s
14 7.471092 1 C s 159 7.496313 6 C s
Vector 116 Occ=0.000000D+00 E= 1.369072D+00
MO Center= -2.7D-03, -7.8D-05, 2.7D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 27.562832 1 C s 68 -27.644533 3 C s
97 27.690552 4 C s 155 -27.551923 6 C s
127 -14.391260 5 C px 40 14.310444 2 C px
69 9.854319 3 C px 156 -9.733164 6 C px
99 8.305296 4 C py 12 -8.222746 1 C py
Vector 117 Occ=0.000000D+00 E= 1.439309D+00
MO Center= -6.7D-03, -4.9D-03, 6.5D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.685226 5 C s 39 9.445723 2 C s
156 -2.623088 6 C px 69 2.589535 3 C px
207 -2.023380 10 H s 177 -1.994658 7 H s
98 1.983525 4 C px 197 -1.984305 9 H s
187 -1.956392 8 H s 11 -1.919229 1 C px
Vector 118 Occ=0.000000D+00 E= 1.460373D+00
MO Center= -3.7D-02, 2.7D-02, 6.3D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.482880 2 C s 126 -12.432081 5 C s
12 5.384506 1 C py 99 5.213578 4 C py
156 4.705792 6 C px 69 4.583176 3 C px
177 -3.582591 7 H s 207 3.570227 10 H s
160 3.514324 6 C px 187 -3.491203 8 H s
Vector 119 Occ=0.000000D+00 E= 1.488608D+00
MO Center= -2.6D-03, 2.7D-03, -1.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 35.220719 2 C s 126 -35.183281 5 C s
10 -22.494024 1 C s 155 22.500288 6 C s
68 -22.057666 3 C s 97 22.063360 4 C s
156 6.645517 6 C px 69 6.611255 3 C px
35 -6.531059 2 C s 122 6.536259 5 C s
Vector 120 Occ=0.000000D+00 E= 1.501565D+00
MO Center= -7.8D-03, 4.8D-03, 1.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.474458 1 C dyz 115 2.446399 4 C dyz
171 2.199154 6 C dxz 84 2.175222 3 C dxz
46 -1.830163 2 C pz 133 1.829946 5 C pz
42 1.646429 2 C pz 129 -1.647070 5 C pz
57 -1.483898 2 C dyz 144 -1.486873 5 C dyz
Vector 121 Occ=0.000000D+00 E= 1.526238D+00
MO Center= 1.9D-02, -9.1D-03, 2.2D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.317758 3 C s 97 -4.318974 4 C s
155 4.307305 6 C s 10 4.216702 1 C s
187 2.547362 8 H s 197 2.558130 9 H s
177 -2.515314 7 H s 207 -2.513267 10 H s
103 1.886701 4 C py 16 1.829034 1 C py
Vector 122 Occ=0.000000D+00 E= 1.544722D+00
MO Center= -8.5D-03, 5.3D-03, -3.0D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.513864 2 C px 127 6.499047 5 C px
10 4.837141 1 C s 68 -4.780043 3 C s
155 4.759566 6 C s 97 -4.719384 4 C s
128 -3.273423 5 C py 41 -3.219783 2 C py
196 2.750349 9 H s 186 2.727262 8 H s
Vector 123 Occ=0.000000D+00 E= 1.546131D+00
MO Center= 1.5D-01, -7.8D-02, 6.5D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.195813 2 C s 126 -13.182126 5 C s
68 -11.507692 3 C s 97 11.501446 4 C s
10 -11.037396 1 C s 155 11.003817 6 C s
128 -6.398486 5 C py 41 -5.790041 2 C py
12 5.725553 1 C py 99 4.859501 4 C py
Vector 124 Occ=0.000000D+00 E= 1.550070D+00
MO Center= -1.4D-01, 7.3D-02, 1.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -14.549575 5 C px 44 14.282007 2 C px
16 10.133554 1 C py 103 -9.533639 4 C py
161 7.594740 6 C py 45 -7.463189 2 C py
160 6.980139 6 C px 132 6.929941 5 C py
73 -6.869703 3 C px 74 -6.695284 3 C py
Vector 125 Occ=0.000000D+00 E= 1.552489D+00
MO Center= -4.8D-03, 5.3D-03, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.328416 2 C dxz 142 -3.326715 5 C dxz
84 2.466487 3 C dxz 171 -2.446191 6 C dxz
26 2.016407 1 C dxz 113 -1.987316 4 C dxz
57 -1.668129 2 C dyz 144 1.652098 5 C dyz
115 1.578318 4 C dyz 28 -1.554300 1 C dyz
Vector 126 Occ=0.000000D+00 E= 1.630831D+00
MO Center= 6.8D-01, -3.4D-01, 7.2D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.110119 2 C s 126 -19.134222 5 C s
10 -12.015456 1 C s 155 12.041860 6 C s
68 -10.915451 3 C s 97 10.926584 4 C s
99 5.500831 4 C py 69 5.388389 3 C px
156 5.349791 6 C px 12 5.212486 1 C py
Vector 127 Occ=0.000000D+00 E= 1.646211D+00
MO Center= -5.3D-03, -1.2D-02, -7.5D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.485543 2 C s 130 11.537417 5 C s
14 -3.866557 1 C s 97 3.814974 4 C s
101 -3.755093 4 C s 159 -3.707322 6 C s
72 -3.669050 3 C s 155 3.472859 6 C s
126 -3.410916 5 C s 10 3.370727 1 C s
Vector 128 Occ=0.000000D+00 E= 1.646500D+00
MO Center= -6.9D-01, 3.6D-01, 1.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.703174 3 C s 39 4.533339 2 C s
97 4.170712 4 C s 126 -4.046143 5 C s
170 -4.025921 6 C dxy 127 -3.381628 5 C px
40 2.577613 2 C px 83 -2.517061 3 C dxy
131 -2.286513 5 C px 41 -2.219580 2 C py
Vector 129 Occ=0.000000D+00 E= 1.807135D+00
MO Center= -6.9D-03, 5.1D-03, -2.1D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.088185 7 H s 206 -3.090790 10 H s
186 -3.040435 8 H s 196 -3.047514 9 H s
27 2.905260 1 C dyy 114 2.864949 4 C dyy
43 -2.530735 2 C s 130 -2.532407 5 C s
169 2.411987 6 C dxx 82 2.376687 3 C dxx
Vector 130 Occ=0.000000D+00 E= 1.829095D+00
MO Center= -1.0D-02, -3.2D-03, 2.3D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.690305 4 C dxy 25 -3.664401 1 C dxy
186 3.592847 8 H s 196 3.605504 9 H s
176 -3.567090 7 H s 206 -3.574290 10 H s
10 3.369140 1 C s 40 3.345406 2 C px
68 -3.355600 3 C s 82 -3.317955 3 C dxx
Vector 131 Occ=0.000000D+00 E= 1.883665D+00
MO Center= -1.3D-03, 5.8D-03, 5.7D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.854276 6 C s 10 7.795718 1 C s
97 7.732466 4 C s 68 -7.673202 3 C s
40 7.518986 2 C px 127 -7.529033 5 C px
156 -4.513072 6 C px 69 4.437861 3 C px
128 3.811707 5 C py 41 -3.694873 2 C py
Vector 132 Occ=0.000000D+00 E= 2.081061D+00
MO Center= -1.2D-02, 2.6D-03, 2.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.068178 2 C dxx 140 4.084289 5 C dxx
54 -3.658385 2 C dxy 141 -3.676472 5 C dxy
43 3.476370 2 C s 130 3.468694 5 C s
93 -2.500320 4 C s 64 -2.473465 3 C s
151 -2.462872 6 C s 6 -2.439367 1 C s
Vector 133 Occ=0.000000D+00 E= 2.232903D+00
MO Center= 1.0D-03, 5.0D-03, 3.3D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.885086 1 C s 64 6.915215 3 C s
93 -6.889034 4 C s 151 -6.857330 6 C s
82 6.720718 3 C dxx 114 -6.692125 4 C dyy
27 6.613663 1 C dyy 169 -6.604843 6 C dxx
186 -5.904253 8 H s 196 5.889458 9 H s
Vector 134 Occ=0.000000D+00 E= 2.267088D+00
MO Center= -1.3D-02, 7.4D-03, -2.2D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -11.081302 7 H s 206 11.052980 10 H s
169 -10.977529 6 C dxx 186 10.906788 8 H s
196 -10.880547 9 H s 82 -10.776157 3 C dxx
27 10.450225 1 C dyy 114 10.226136 4 C dyy
25 -7.560406 1 C dxy 6 7.375435 1 C s
Vector 135 Occ=0.000000D+00 E= 2.523722D+00
MO Center= -8.5D-03, 5.9D-03, -6.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.313478 2 C s 126 -15.309889 5 C s
10 -10.517232 1 C s 155 10.513947 6 C s
68 -10.020010 3 C s 97 10.021826 4 C s
176 -7.218496 7 H s 206 7.221355 10 H s
186 -7.066853 8 H s 196 7.074533 9 H s
Vector 136 Occ=0.000000D+00 E= 2.630259D+00
MO Center= 7.2D-04, -8.6D-04, 8.0D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.628053 2 C pz 67 0.625939 3 C pz
96 0.626921 4 C pz 125 0.628789 5 C pz
9 0.622340 1 C pz 154 0.623311 6 C pz
34 -0.537278 2 C pz 121 -0.538035 5 C pz
63 -0.535154 3 C pz 92 -0.535891 4 C pz
Vector 137 Occ=0.000000D+00 E= 2.712172D+00
MO Center= 2.8D-02, -1.1D-02, 2.5D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -2.130653 8 H s 196 -2.122360 9 H s
176 2.086754 7 H s 206 2.092684 10 H s
68 -1.674995 3 C s 10 1.596063 1 C s
97 -1.570371 4 C s 155 1.543377 6 C s
69 1.511389 3 C px 156 1.419265 6 C px
Vector 138 Occ=0.000000D+00 E= 2.721933D+00
MO Center= -5.5D-04, 2.2D-03, 2.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.680030 2 C pz 125 -0.680059 5 C pz
9 0.640035 1 C pz 67 0.639510 3 C pz
96 -0.637786 4 C pz 154 -0.638967 6 C pz
34 -0.566009 2 C pz 121 0.565944 5 C pz
5 -0.522711 1 C pz 63 -0.524897 3 C pz
Vector 139 Occ=0.000000D+00 E= 2.754544D+00
MO Center= -1.5D-02, 8.0D-03, 2.0D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.997024 2 C pz 125 0.996302 5 C pz
34 -0.750994 2 C pz 121 -0.750435 5 C pz
42 -0.515710 2 C pz 129 -0.515973 5 C pz
9 -0.493135 1 C pz 154 -0.493501 6 C pz
67 -0.481876 3 C pz 96 -0.482384 4 C pz
Vector 140 Occ=0.000000D+00 E= 2.808669D+00
MO Center= 3.6D-03, -8.9D-04, 6.7D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.859312 3 C pz 96 -0.860124 4 C pz
9 0.853075 1 C pz 154 0.853570 6 C pz
63 0.629507 3 C pz 92 0.630056 4 C pz
5 -0.625871 1 C pz 150 -0.626144 6 C pz
55 0.622533 2 C dxz 142 0.621396 5 C dxz
Vector 141 Occ=0.000000D+00 E= 2.809334D+00
MO Center= -3.4D-02, 1.4D-02, 1.8D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.040056 2 C s 126 1.964883 5 C s
176 -1.788227 7 H s 206 -1.767013 10 H s
186 -1.737634 8 H s 196 -1.706563 9 H s
43 -1.670348 2 C s 130 -1.664361 5 C s
12 1.335887 1 C py 156 -1.311372 6 C px
Vector 142 Occ=0.000000D+00 E= 2.995281D+00
MO Center= 2.2D-01, -1.1D-01, 1.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.089092 4 C s 68 2.069426 3 C s
39 -1.089219 2 C s 126 -1.094325 5 C s
10 -1.051127 1 C s 155 -1.048072 6 C s
99 1.033411 4 C py 170 -1.024190 6 C dxy
83 0.939454 3 C dxy 93 -0.916971 4 C s
Vector 143 Occ=0.000000D+00 E= 3.015259D+00
MO Center= -2.3D-01, 1.2D-01, -3.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.980984 2 C s 126 5.965593 5 C s
10 -3.034711 1 C s 155 -3.043532 6 C s
12 2.542340 1 C py 68 -2.518995 3 C s
97 -2.527510 4 C s 156 -2.506074 6 C px
69 2.366036 3 C px 99 -2.330344 4 C py
Vector 144 Occ=0.000000D+00 E= 3.122909D+00
MO Center= 3.7D-02, -2.0D-02, 5.7D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.674358 2 C dxz 142 -1.658886 5 C dxz
84 1.198349 3 C dxz 171 -1.166510 6 C dxz
67 -1.146832 3 C pz 96 1.134422 4 C pz
9 1.113519 1 C pz 154 -1.101483 6 C pz
115 0.988816 4 C dyz 28 -0.925742 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.129026D+00
MO Center= -5.7D-02, 2.9D-02, 9.1D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.840640 6 C dxz 78 0.811065 3 C dxz
22 -0.763514 1 C dyz 109 -0.694514 4 C dyz
142 0.612906 5 C dxz 39 0.561995 2 C s
126 -0.557301 5 C s 55 0.525663 2 C dxz
49 -0.459069 2 C dxz 136 -0.433344 5 C dxz
Vector 146 Occ=0.000000D+00 E= 3.150976D+00
MO Center= 1.1D-02, -4.0D-03, -2.3D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.452158 2 C s 130 4.446459 5 C s
14 -1.842232 1 C s 159 -1.843351 6 C s
101 -1.818627 4 C s 72 -1.807494 3 C s
141 1.638876 5 C dxy 54 1.608599 2 C dxy
83 1.438803 3 C dxy 170 1.428441 6 C dxy
Vector 147 Occ=0.000000D+00 E= 3.162864D+00
MO Center= -3.9D-02, 2.0D-02, -1.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.258236 2 C pz 125 -1.257752 5 C pz
28 0.898567 1 C dyz 171 0.879281 6 C dxz
115 0.828014 4 C dyz 84 0.813257 3 C dxz
34 -0.766261 2 C pz 121 0.766322 5 C pz
9 -0.693649 1 C pz 154 0.692709 6 C pz
Vector 148 Occ=0.000000D+00 E= 3.163914D+00
MO Center= -1.0D-01, 5.3D-02, 4.6D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 2.295481 8 H s 196 2.281509 9 H s
176 2.228538 7 H s 206 2.225463 10 H s
53 1.795782 2 C dxx 140 1.742093 5 C dxx
35 1.419593 2 C s 122 1.411175 5 C s
64 -1.376391 3 C s 93 -1.361154 4 C s
Vector 149 Occ=0.000000D+00 E= 3.192933D+00
MO Center= -2.4D-01, 1.2D-01, -1.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.823896 6 C dyz 22 0.764896 1 C dyz
51 0.702271 2 C dyz 109 -0.634271 4 C dyz
138 -0.629625 5 C dyz 28 -0.529418 1 C dyz
80 0.522228 3 C dyz 20 0.457262 1 C dxz
136 -0.404130 5 C dxz 78 0.401127 3 C dxz
Vector 150 Occ=0.000000D+00 E= 3.214234D+00
MO Center= 9.3D-02, -5.2D-02, 2.0D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.300431 4 C s 155 -1.304706 6 C s
10 -1.139072 1 C s 68 1.054826 3 C s
123 -0.971069 5 C px 156 -0.928861 6 C px
36 -0.917168 2 C px 40 -0.824805 2 C px
127 -0.744589 5 C px 69 -0.658882 3 C px
Vector 151 Occ=0.000000D+00 E= 3.220485D+00
MO Center= 2.8D-01, -1.4D-01, 3.4D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.583265 2 C s 126 -1.588364 5 C s
97 1.209173 4 C s 68 -1.199570 3 C s
80 0.999421 3 C dyz 55 -0.865907 2 C dxz
142 -0.811578 5 C dxz 167 0.785039 6 C dyz
107 -0.769866 4 C dxz 69 0.740714 3 C px
Vector 152 Occ=0.000000D+00 E= 3.227435D+00
MO Center= 2.3D-01, -1.1D-01, -1.5D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.093181 3 C s 97 -5.038020 4 C s
99 -3.620768 4 C py 196 -3.594099 9 H s
69 -3.572506 3 C px 186 3.565708 8 H s
176 -2.547792 7 H s 206 2.545369 10 H s
10 -2.523728 1 C s 64 -2.453815 3 C s
Vector 153 Occ=0.000000D+00 E= 3.252453D+00
MO Center= -2.3D-01, 1.2D-01, -1.2D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 25.690485 2 C s 126 -25.688692 5 C s
10 -15.030148 1 C s 155 15.036843 6 C s
68 -13.795643 3 C s 97 13.812096 4 C s
156 8.489311 6 C px 12 8.240209 1 C py
69 7.786709 3 C px 99 7.579108 4 C py
Vector 154 Occ=0.000000D+00 E= 3.267677D+00
MO Center= 8.6D-03, -2.4D-03, 7.3D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -0.791586 4 C dxz 20 0.776626 1 C dxz
171 0.708136 6 C dxz 49 -0.693737 2 C dxz
136 0.691048 5 C dxz 84 -0.680386 3 C dxz
78 0.654285 3 C dxz 165 -0.644974 6 C dxz
55 0.635553 2 C dxz 142 -0.637940 5 C dxz
Vector 155 Occ=0.000000D+00 E= 3.344263D+00
MO Center= 3.6D-02, -1.5D-02, 1.7D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.654567 3 C s 93 1.613533 4 C s
6 1.596376 1 C s 151 1.560587 6 C s
10 -1.140795 1 C s 53 -1.143588 2 C dxx
140 -1.121871 5 C dxx 68 -1.108829 3 C s
186 -0.989126 8 H s 155 -0.971013 6 C s
Vector 156 Occ=0.000000D+00 E= 3.382408D+00
MO Center= -4.8D-02, 2.0D-02, 4.6D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.914059 2 C px 68 -3.848280 3 C s
10 3.819600 1 C s 127 3.830532 5 C px
97 -3.636935 4 C s 155 3.626471 6 C s
41 -1.961478 2 C py 128 -1.899052 5 C py
11 1.722395 1 C px 98 1.701274 4 C px
Vector 157 Occ=0.000000D+00 E= 3.387381D+00
MO Center= 2.4D-02, -1.5D-02, -5.1D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.079465 2 C dyz 138 1.079755 5 C dyz
57 -0.856110 2 C dyz 144 -0.850650 5 C dyz
10 -0.725997 1 C s 97 0.706664 4 C s
40 -0.642394 2 C px 127 -0.632748 5 C px
136 0.544209 5 C dxz 49 0.532649 2 C dxz
Vector 158 Occ=0.000000D+00 E= 3.400406D+00
MO Center= -2.7D-02, 1.7D-02, -6.9D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.872157 6 C s 68 4.842907 3 C s
40 -3.305955 2 C px 127 -3.269789 5 C px
10 -2.845304 1 C s 97 2.777340 4 C s
156 -1.979014 6 C px 69 -1.954776 3 C px
128 1.767898 5 C py 41 1.742164 2 C py
Vector 159 Occ=0.000000D+00 E= 3.400842D+00
MO Center= 3.9D-02, -2.1D-02, 1.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -10.918839 4 C s 10 10.547437 1 C s
68 10.179941 3 C s 155 -9.780893 6 C s
39 -7.187840 2 C s 126 7.169511 5 C s
99 -4.992450 4 C py 12 -4.822844 1 C py
69 -4.201539 3 C px 156 -3.994260 6 C px
Vector 160 Occ=0.000000D+00 E= 3.413404D+00
MO Center= -2.0D-02, 1.8D-02, -3.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.597034 6 C s 10 6.529615 1 C s
97 6.009956 4 C s 68 -5.942565 3 C s
12 -3.228312 1 C py 156 -3.205190 6 C px
69 2.979369 3 C px 99 2.962899 4 C py
127 -2.737683 5 C px 40 2.705800 2 C px
Vector 161 Occ=0.000000D+00 E= 3.423723D+00
MO Center= -4.0D-03, 3.7D-03, 2.4D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.856895 1 C dxz 107 -0.860425 4 C dxz
80 0.700618 3 C dyz 167 -0.693847 6 C dyz
51 -0.648031 2 C dyz 138 0.623883 5 C dyz
42 0.586270 2 C pz 129 0.587836 5 C pz
26 -0.576375 1 C dxz 113 0.565515 4 C dxz
Vector 162 Occ=0.000000D+00 E= 3.465664D+00
MO Center= 4.1D-03, -1.3D-04, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.860713 5 C dyz 51 0.854235 2 C dyz
84 0.785514 3 C dxz 171 -0.781410 6 C dxz
68 -0.712018 3 C s 97 0.712366 4 C s
78 -0.688176 3 C dxz 115 -0.691424 4 C dyz
28 0.684139 1 C dyz 165 0.685091 6 C dxz
Vector 163 Occ=0.000000D+00 E= 3.479085D+00
MO Center= -2.8D-02, 1.5D-02, 4.6D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.688977 3 C s 97 6.704497 4 C s
10 6.597191 1 C s 155 -6.610245 6 C s
99 3.811451 4 C py 12 -3.791739 1 C py
69 3.604132 3 C px 156 -3.592264 6 C px
127 -3.209800 5 C px 40 3.152813 2 C px
Vector 164 Occ=0.000000D+00 E= 3.495388D+00
MO Center= 6.4D-01, -3.2D-01, 2.3D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.184551 3 C dyz 86 -1.169759 3 C dyz
115 -0.984348 4 C dyz 109 0.922430 4 C dyz
107 0.786581 4 C dxz 113 -0.721045 4 C dxz
171 0.680560 6 C dxz 165 -0.637012 6 C dxz
28 0.632268 1 C dyz 22 -0.562358 1 C dyz
Vector 165 Occ=0.000000D+00 E= 3.504970D+00
MO Center= -6.5D-01, 3.3D-01, -6.2D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.231831 6 C dyz 173 -1.167494 6 C dyz
20 0.967913 1 C dxz 26 -0.899047 1 C dxz
22 0.765853 1 C dyz 28 -0.750627 1 C dyz
84 0.624410 3 C dxz 107 0.614207 4 C dxz
78 -0.589757 3 C dxz 113 -0.564568 4 C dxz
Vector 166 Occ=0.000000D+00 E= 3.525415D+00
MO Center= 7.3D-02, -3.5D-02, 3.3D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.581763 2 C s 126 -14.531100 5 C s
68 -12.487716 3 C s 97 12.455372 4 C s
10 -11.702398 1 C s 155 11.678874 6 C s
69 4.712050 3 C px 12 4.665694 1 C py
99 4.545171 4 C py 156 4.398530 6 C px
Vector 167 Occ=0.000000D+00 E= 3.558533D+00
MO Center= -5.3D-02, 2.8D-02, -2.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.142489 1 C s 155 -6.123665 6 C s
40 5.729807 2 C px 127 -5.202158 5 C px
82 -4.538599 3 C dxx 25 -4.455637 1 C dxy
112 -4.386183 4 C dxy 186 4.287819 8 H s
196 -4.282055 9 H s 169 -3.975382 6 C dxx
Vector 168 Occ=0.000000D+00 E= 3.586226D+00
MO Center= 1.3D-02, -9.7D-03, 2.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.245889 5 C s 39 3.956773 2 C s
43 -2.398265 2 C s 130 -2.380406 5 C s
155 -2.054638 6 C s 97 -2.005736 4 C s
10 -1.805935 1 C s 68 -1.804822 3 C s
122 -1.656275 5 C s 35 -1.635824 2 C s
Vector 169 Occ=0.000000D+00 E= 3.617114D+00
MO Center= -6.3D-02, 3.1D-02, -9.9D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.514524 1 C dyz 171 1.484907 6 C dxz
115 1.444577 4 C dyz 84 1.413141 3 C dxz
42 1.369797 2 C pz 129 -1.369938 5 C pz
144 -1.025328 5 C dyz 57 -0.988388 2 C dyz
13 -0.972627 1 C pz 158 0.970407 6 C pz
Vector 170 Occ=0.000000D+00 E= 3.632929D+00
MO Center= 1.3D-02, -8.9D-03, 2.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.459423 2 C dxz 142 1.463353 5 C dxz
49 -1.171341 2 C dxz 136 -1.172626 5 C dxz
144 -0.737333 5 C dyz 57 -0.729854 2 C dyz
113 0.634882 4 C dxz 26 0.608392 1 C dxz
138 0.591118 5 C dyz 51 0.584100 2 C dyz
Vector 171 Occ=0.000000D+00 E= 3.659607D+00
MO Center= -1.5D-02, 8.0D-03, 2.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.635347 2 C s 126 -6.632459 5 C s
27 -4.010873 1 C dyy 114 3.782248 4 C dyy
169 3.593828 6 C dxx 6 -3.517574 1 C s
151 3.521476 6 C s 176 3.407468 7 H s
206 -3.404423 10 H s 82 -3.345846 3 C dxx
Vector 172 Occ=0.000000D+00 E= 3.694187D+00
MO Center= 9.7D-03, -1.5D-03, 3.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.993569 2 C dxz 142 -1.999106 5 C dxz
49 -1.152034 2 C dxz 136 1.155574 5 C dxz
57 -1.009584 2 C dyz 26 0.978376 1 C dxz
113 -0.979825 4 C dxz 144 0.982578 5 C dyz
84 0.902174 3 C dxz 171 -0.851046 6 C dxz
Vector 173 Occ=0.000000D+00 E= 3.705907D+00
MO Center= -8.1D-03, -1.3D-02, 2.3D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.364512 2 C s 130 5.330638 5 C s
53 4.038907 2 C dxx 140 4.041254 5 C dxx
141 -3.599691 5 C dxy 54 -3.565263 2 C dxy
93 -2.900068 4 C s 151 -2.857307 6 C s
64 -2.826894 3 C s 6 -2.779124 1 C s
Vector 174 Occ=0.000000D+00 E= 3.715669D+00
MO Center= -9.2D-02, 6.6D-02, -6.7D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.502664 5 C s 39 11.437769 2 C s
10 -7.776768 1 C s 155 7.749341 6 C s
68 -7.162416 3 C s 97 7.141931 4 C s
169 -5.866209 6 C dxx 176 -5.419037 7 H s
206 5.365408 10 H s 25 -5.293672 1 C dxy
Vector 175 Occ=0.000000D+00 E= 3.743600D+00
MO Center= -1.3D-02, -2.8D-02, 2.5D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.162945 4 C dxy 169 2.115187 6 C dxx
206 -2.097868 10 H s 196 2.051512 9 H s
25 -1.836465 1 C dxy 141 1.796083 5 C dxy
176 -1.680919 7 H s 114 -1.656823 4 C dyy
54 -1.646889 2 C dxy 186 1.623722 8 H s
Vector 176 Occ=0.000000D+00 E= 3.762415D+00
MO Center= 6.1D-02, 8.7D-03, -4.6D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.462894 3 C s 97 -8.350529 4 C s
10 -7.626591 1 C s 155 7.516652 6 C s
82 -5.733459 3 C dxx 114 5.541376 4 C dyy
27 5.168522 1 C dyy 186 5.057043 8 H s
169 -4.950509 6 C dxx 196 -4.863235 9 H s
Vector 177 Occ=0.000000D+00 E= 3.899260D+00
MO Center= 1.5D-02, -6.8D-03, -3.1D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.210905 2 C s 126 -6.212699 5 C s
141 4.960540 5 C dxy 54 -4.872129 2 C dxy
170 -4.458549 6 C dxy 53 4.402102 2 C dxx
83 4.384410 3 C dxy 140 -4.325555 5 C dxx
176 -3.801369 7 H s 206 3.820269 10 H s
Vector 178 Occ=0.000000D+00 E= 3.946131D+00
MO Center= -2.3D-01, 1.1D-01, 1.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.605838 10 H pz 181 0.602577 7 H pz
191 -0.529728 8 H pz 201 -0.530087 9 H pz
171 -0.499442 6 C dxz 214 -0.494442 10 H pz
184 -0.491730 7 H pz 165 0.481454 6 C dxz
22 -0.460345 1 C dyz 84 -0.449808 3 C dxz
Vector 179 Occ=0.000000D+00 E= 3.968248D+00
MO Center= 2.1D-01, -1.1D-01, 4.6D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -0.607526 8 H pz 201 -0.603425 9 H pz
27 0.559989 1 C dyy 206 0.561104 10 H s
176 -0.557999 7 H s 114 0.553888 4 C dyy
186 0.552293 8 H s 196 -0.547361 9 H s
194 0.537550 8 H pz 211 -0.539841 10 H pz
Vector 180 Occ=0.000000D+00 E= 3.973763D+00
MO Center= -1.1D-02, -1.7D-02, -2.1D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 5.655597 8 H s 196 -5.677925 9 H s
114 5.595107 4 C dyy 27 5.507909 1 C dyy
176 -5.516553 7 H s 206 5.522283 10 H s
82 -4.932161 3 C dxx 169 -4.814990 6 C dxx
6 3.862561 1 C s 64 -3.819831 3 C s
Vector 181 Occ=0.000000D+00 E= 3.984353D+00
MO Center= -2.3D-02, 1.6D-02, 7.0D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.618811 6 C dxz 84 -0.615352 3 C dxz
181 0.583633 7 H pz 201 0.576471 9 H pz
211 -0.576635 10 H pz 191 -0.571681 8 H pz
28 0.561039 1 C dyz 115 -0.555965 4 C dyz
184 -0.543039 7 H pz 204 -0.535870 9 H pz
Vector 182 Occ=0.000000D+00 E= 3.984945D+00
MO Center= 1.5D-02, 1.6D-02, 2.8D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.388661 3 C s 10 4.329837 1 C s
97 -4.286555 4 C s 155 4.216848 6 C s
40 2.729107 2 C px 127 2.547597 5 C px
41 -1.344712 2 C py 128 -1.284389 5 C py
11 1.272240 1 C px 98 1.235977 4 C px
Vector 183 Occ=0.000000D+00 E= 4.008928D+00
MO Center= 1.5D-02, -3.9D-03, 5.9D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.612053 8 H pz 201 -0.612244 9 H pz
181 0.607202 7 H pz 211 -0.604981 10 H pz
194 -0.567728 8 H pz 204 0.567792 9 H pz
184 -0.563261 7 H pz 214 0.561253 10 H pz
84 0.437955 3 C dxz 115 0.435072 4 C dyz
Vector 184 Occ=0.000000D+00 E= 4.030997D+00
MO Center= 2.5D-01, -1.3D-01, 5.7D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 4.070681 8 H s 196 4.078660 9 H s
114 -3.076033 4 C dyy 206 3.039771 10 H s
82 -3.015228 3 C dxx 176 3.014598 7 H s
39 -2.688868 2 C s 126 -2.692330 5 C s
169 -2.516439 6 C dxx 27 -2.484478 1 C dyy
Vector 185 Occ=0.000000D+00 E= 4.044728D+00
MO Center= -2.6D-01, 1.3D-01, -2.3D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.345520 7 H s 206 3.319937 10 H s
27 -2.004231 1 C dyy 169 -1.871363 6 C dxx
186 -1.852732 8 H s 196 -1.840318 9 H s
152 1.790766 6 C px 8 -1.766948 1 C py
170 -1.403640 6 C dxy 156 1.325073 6 C px
Vector 186 Occ=0.000000D+00 E= 4.090668D+00
MO Center= -1.2D-02, 9.8D-03, 3.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.530335 6 C s 10 2.514059 1 C s
68 2.490707 3 C s 97 2.475615 4 C s
43 2.088277 2 C s 39 -2.067940 2 C s
130 2.077162 5 C s 126 -2.044336 5 C s
140 1.614865 5 C dxx 53 1.600932 2 C dxx
Vector 187 Occ=0.000000D+00 E= 4.184183D+00
MO Center= -8.4D-02, 4.1D-02, 3.3D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.936674 6 C py 70 1.749258 3 C py
11 1.493171 1 C px 141 1.487589 5 C dxy
68 -1.454816 3 C s 97 1.452843 4 C s
54 -1.442709 2 C dxy 41 -1.343521 2 C py
83 1.313698 3 C dxy 99 1.302838 4 C py
Vector 188 Occ=0.000000D+00 E= 4.194324D+00
MO Center= 2.1D-01, -1.1D-01, 4.8D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.016057 2 C px 127 -9.000857 5 C px
68 -8.637619 3 C s 97 8.657181 4 C s
10 7.860831 1 C s 155 -7.875562 6 C s
98 -4.810655 4 C px 11 4.561400 1 C px
128 4.523581 5 C py 41 -4.466546 2 C py
Vector 189 Occ=0.000000D+00 E= 4.208860D+00
MO Center= -1.2D-01, 6.2D-02, 2.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.258630 2 C s 126 -7.252656 5 C s
169 -5.752438 6 C dxx 176 -5.649547 7 H s
206 5.642541 10 H s 27 5.535816 1 C dyy
82 5.170810 3 C dxx 186 -5.079878 8 H s
196 5.065613 9 H s 114 -4.960692 4 C dyy
Vector 190 Occ=0.000000D+00 E= 4.258275D+00
MO Center= -1.9D-02, 1.1D-02, 1.1D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.865879 6 C dxx 82 -1.795771 3 C dxx
36 1.755691 2 C px 123 1.747665 5 C px
176 -1.504072 7 H s 196 1.495870 9 H s
206 -1.502519 10 H s 27 1.467247 1 C dyy
114 -1.455642 4 C dyy 186 1.443146 8 H s
Vector 191 Occ=0.000000D+00 E= 4.450530D+00
MO Center= 2.5D-01, -1.3D-01, 3.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.083426 2 C s 126 -5.086067 5 C s
68 -3.837163 3 C s 97 3.845008 4 C s
10 -3.074430 1 C s 155 3.077336 6 C s
196 -2.388628 9 H s 186 2.370981 8 H s
95 -2.050603 4 C py 176 1.827855 7 H s
Vector 192 Occ=0.000000D+00 E= 4.501146D+00
MO Center= -2.7D-01, 1.3D-01, -1.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.434925 1 C s 44 3.433336 2 C px
155 -3.446927 6 C s 131 -3.310653 5 C px
68 -2.601056 3 C s 97 2.608007 4 C s
176 -2.312812 7 H s 206 2.322926 10 H s
8 2.095635 1 C py 103 -2.078205 4 C py
Vector 193 Occ=0.000000D+00 E= 4.642251D+00
MO Center= -8.3D-04, 1.6D-03, 8.9D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.349060 2 C s 130 4.344854 5 C s
10 2.016534 1 C s 155 2.007281 6 C s
68 1.952868 3 C s 97 1.941221 4 C s
176 -1.803921 7 H s 39 -1.792808 2 C s
206 -1.794488 10 H s 126 -1.783369 5 C s
Vector 194 Occ=0.000000D+00 E= 4.830481D+00
MO Center= 7.3D-02, -3.6D-02, 1.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.383599 2 C px 131 -3.357879 5 C px
36 -2.910336 2 C px 123 2.841663 5 C px
169 2.792020 6 C dxx 25 2.666066 1 C dxy
82 2.468626 3 C dxx 112 2.452469 4 C dxy
103 -2.261561 4 C py 16 2.208534 1 C py
Vector 195 Occ=0.000000D+00 E= 4.916276D+00
MO Center= -3.0D-01, 1.5D-01, 6.0D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.812688 3 C s 97 -2.784499 4 C s
10 2.599627 1 C s 155 2.567257 6 C s
40 2.482129 2 C px 127 2.474873 5 C px
169 1.347093 6 C dxx 41 -1.254760 2 C py
36 1.227171 2 C px 123 1.227129 5 C px
Vector 196 Occ=0.000000D+00 E= 4.936781D+00
MO Center= 3.0D-01, -1.5D-01, 5.5D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.580484 5 C dxx 53 2.503601 2 C dxx
54 -2.081750 2 C dxy 35 1.974277 2 C s
122 1.979652 5 C s 141 -1.967139 5 C dxy
64 -1.664422 3 C s 93 -1.660327 4 C s
126 -1.595736 5 C s 39 -1.574382 2 C s
Vector 197 Occ=0.000000D+00 E= 4.996105D+00
MO Center= 8.5D-02, -4.0D-02, 2.3D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.908780 4 C dyy 82 -3.460269 3 C dxx
186 3.377068 8 H s 196 -3.373757 9 H s
27 -3.115990 1 C dyy 83 -2.768396 3 C dxy
176 2.647020 7 H s 206 -2.642950 10 H s
169 2.530649 6 C dxx 170 2.425469 6 C dxy
Vector 198 Occ=0.000000D+00 E= 5.032389D+00
MO Center= -2.0D-01, 1.0D-01, 1.9D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.151809 2 C px 127 -4.119149 5 C px
169 -4.029314 6 C dxx 27 3.921686 1 C dyy
82 -3.431146 3 C dxx 114 3.227905 4 C dyy
176 -3.110491 7 H s 206 3.104931 10 H s
6 2.774090 1 C s 151 -2.769506 6 C s
Vector 199 Occ=0.000000D+00 E= 5.104524D+00
MO Center= 1.5D-02, -3.8D-03, 1.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.983558 2 C dxx 140 -3.946638 5 C dxx
54 -3.862058 2 C dxy 141 3.879541 5 C dxy
6 -2.390952 1 C s 64 -2.401202 3 C s
93 2.386164 4 C s 151 2.376938 6 C s
35 2.140705 2 C s 122 -2.127607 5 C s
Vector 200 Occ=0.000000D+00 E= 8.483064D+00
MO Center= -4.9D-02, 2.6D-02, 3.7D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.314931 1 C s 151 3.312400 6 C s
64 3.153474 3 C s 93 3.149075 4 C s
35 3.094581 2 C s 122 3.093060 5 C s
39 1.997929 2 C s 126 1.993991 5 C s
43 -1.869126 2 C s 130 -1.867709 5 C s
Vector 201 Occ=0.000000D+00 E= 8.710439D+00
MO Center= 3.8D-02, 9.9D-04, -1.3D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.473159 2 C s 126 -4.413364 5 C s
35 3.848113 2 C s 122 -3.786505 5 C s
64 3.058877 3 C s 151 -2.905055 6 C s
52 -1.854687 2 C dzz 139 1.824873 5 C dzz
47 -1.805869 2 C dxx 50 -1.786343 2 C dyy
Vector 202 Occ=0.000000D+00 E= 8.710533D+00
MO Center= 4.8D-03, -2.1D-02, 1.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -3.998319 4 C s 6 3.890885 1 C s
10 3.016832 1 C s 97 -3.029959 4 C s
64 -2.990559 3 C s 151 2.939341 6 C s
155 2.619910 6 C s 68 -2.551917 3 C s
108 1.807462 4 C dyy 110 1.789538 4 C dzz
Vector 203 Occ=0.000000D+00 E= 8.899836D+00
MO Center= 9.8D-02, -4.8D-02, 7.6D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.846158 3 C s 97 -4.847260 4 C s
10 -4.269635 1 C s 155 4.267036 6 C s
44 -3.695527 2 C px 131 3.699015 5 C px
64 3.171715 3 C s 93 -3.173922 4 C s
6 -2.923091 1 C s 151 2.921930 6 C s
Vector 204 Occ=0.000000D+00 E= 8.961841D+00
MO Center= -1.4D-01, 6.8D-02, -1.7D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.652756 2 C s 126 -6.675083 5 C s
10 -5.436938 1 C s 155 5.450058 6 C s
68 -4.787901 3 C s 97 4.800969 4 C s
6 -2.943314 1 C s 151 2.951348 6 C s
64 -2.526752 3 C s 93 2.535988 4 C s
Vector 205 Occ=0.000000D+00 E= 9.030864D+00
MO Center= 2.8D-02, -1.0D-02, 1.1D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.851486 2 C s 130 5.850329 5 C s
39 -5.145770 2 C s 126 -5.118882 5 C s
35 -3.664067 2 C s 122 -3.656080 5 C s
68 3.049981 3 C s 97 3.026937 4 C s
10 2.904607 1 C s 155 2.882084 6 C s
Vector 206 Occ=0.000000D+00 E= 3.425496D+01
MO Center= -1.2D-02, 5.9D-03, 1.5D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.620569 2 C s 130 4.619766 5 C s
39 -4.000392 2 C s 126 -3.989584 5 C s
35 -3.160673 2 C s 122 -3.163334 5 C s
31 2.538874 2 C s 118 2.539462 5 C s
6 -2.442787 1 C s 151 -2.443962 6 C s
Vector 207 Occ=0.000000D+00 E= 3.479074D+01
MO Center= 2.5D-03, 3.2D-04, -2.0D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.189548 3 C s 93 -3.189709 4 C s
6 3.155300 1 C s 10 3.145170 1 C s
68 -3.159320 3 C s 97 -3.160659 4 C s
151 3.151838 6 C s 155 3.150598 6 C s
60 2.250474 3 C s 2 -2.238363 1 C s
Vector 208 Occ=0.000000D+00 E= 3.593995D+01
MO Center= 3.1D-02, -1.4D-02, 9.1D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.640338 2 C s 122 -3.636763 5 C s
39 3.465558 2 C s 126 -3.459663 5 C s
31 -2.492182 2 C s 118 2.489120 5 C s
68 2.371956 3 C s 97 -2.375192 4 C s
140 2.306009 5 C dxx 53 -2.288664 2 C dxx
Vector 209 Occ=0.000000D+00 E= 3.645128D+01
MO Center= -3.0D-03, -2.5D-03, 7.2D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.576762 2 C s 130 -5.575036 5 C s
126 5.367438 5 C s 39 5.336216 2 C s
68 -3.692372 3 C s 97 -3.677431 4 C s
155 -3.667661 6 C s 10 -3.606835 1 C s
64 -3.242331 3 C s 93 -3.227506 4 C s
Vector 210 Occ=0.000000D+00 E= 3.647949D+01
MO Center= -1.8D-02, 9.4D-03, 1.0D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.748627 1 C s 155 -4.716599 6 C s
97 4.671179 4 C s 68 -4.643424 3 C s
44 3.838953 2 C px 131 -3.823869 5 C px
6 3.760638 1 C s 93 3.741856 4 C s
151 -3.735119 6 C s 64 -3.713969 3 C s
Vector 211 Occ=0.000000D+00 E= 3.719528D+01
MO Center= -2.3D-02, 1.7D-02, 2.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.641498 2 C s 126 -6.613503 5 C s
10 -4.310946 1 C s 155 4.291785 6 C s
68 -4.191584 3 C s 97 4.170074 4 C s
6 -3.827317 1 C s 151 3.801078 6 C s
64 -3.723857 3 C s 93 3.698045 4 C s
center of mass
--------------
x = -0.00700133 y = 0.00486520 z = 0.00016954
moments of inertia (a.u.)
------------------
219.248289915224 89.041039366337 0.338664899697
89.041039366337 353.334558651360 1.283693947314
0.338664899697 1.283693947314 572.546845806150
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.009062 0.137508 0.137508 -0.284078
1 0 1 0 0.006444 -0.095830 -0.095830 0.198105
1 0 0 1 0.000481 -0.003976 -0.003976 0.008432
2 2 0 0 -22.617745 -114.562263 -114.562263 206.506780
2 1 1 0 -1.109391 25.333944 25.333944 -51.777278
2 1 0 1 -0.006076 0.094248 0.094248 -0.194572
2 0 2 0 -24.293043 -76.415010 -76.415010 128.536978
2 0 1 1 -0.021974 0.360779 0.360779 -0.743532
2 0 0 2 -28.463512 -14.237337 -14.237337 0.011163
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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=C6H4 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743062 2.396609 -0.001622 0.000483 -0.000557 0.000585
2 C 0.660169 1.337448 -0.011150 0.001174 0.003545 -0.000100
3 C 2.953853 0.069565 -0.018913 0.003411 0.006321 -0.000891
4 C 1.721940 -2.398892 0.022491 -0.002908 -0.006312 0.000799
5 C -0.672072 -1.331191 0.011845 -0.002467 -0.003272 0.000197
6 C -2.962155 -0.044940 -0.001913 0.000832 0.000116 -0.000673
7 H -2.446863 4.317062 0.006897 0.000450 -0.000847 0.000038
8 H 4.909133 0.665338 -0.041849 -0.001264 -0.000328 0.000138
9 H 2.422070 -4.319166 0.049468 -0.000538 0.001255 -0.000097
10 H -4.920458 -0.636725 -0.010510 0.000828 0.000078 0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.08 | 54.86 |
----------------------------------------
| WALL | 0.08 | 54.84 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -230.88659385 -7.2D-04 0.00513 0.00097 0.01668 0.02859 1036.3
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 1.38978 -0.00135
2 Stretch 1 6 1.44412 0.00086
3 Stretch 1 7 1.08236 -0.00095
4 Stretch 2 3 1.38687 -0.00086
5 Stretch 2 5 1.57842 0.00319
6 Stretch 3 4 1.46005 0.00513
7 Stretch 3 8 1.08172 -0.00131
8 Stretch 4 5 1.38715 -0.00081
9 Stretch 4 9 1.08169 -0.00136
10 Stretch 5 6 1.38995 -0.00134
11 Stretch 6 10 1.08258 -0.00082
12 Bend 1 2 3 174.85156 -0.00015
13 Bend 1 2 5 87.25338 -0.00089
14 Bend 1 6 5 92.78769 0.00088
15 Bend 1 6 10 133.34747 -0.00035
16 Bend 2 1 6 92.74920 0.00089
17 Bend 2 1 7 133.91131 -0.00052
18 Bend 2 3 4 92.40770 -0.00071
19 Bend 2 3 8 134.12038 0.00032
20 Bend 2 5 4 87.50884 0.00061
21 Bend 2 5 6 87.20591 -0.00088
22 Bend 3 2 5 87.59818 0.00074
23 Bend 3 4 5 92.48194 -0.00064
24 Bend 3 4 9 133.45097 0.00036
25 Bend 4 3 8 133.47176 0.00038
26 Bend 4 5 6 174.71469 -0.00027
27 Bend 5 4 9 134.06708 0.00028
28 Bend 5 6 10 133.86483 -0.00053
29 Bend 6 1 7 133.33937 -0.00038
30 Torsion 1 2 3 4 -0.43513 -0.00011
31 Torsion 1 2 3 8 179.70163 0.00001
32 Torsion 1 2 5 4 -179.56096 0.00013
33 Torsion 1 2 5 6 0.46584 0.00013
34 Torsion 1 6 5 2 -0.44832 -0.00011
35 Torsion 1 6 5 4 -0.73896 -0.00011
36 Torsion 2 1 6 5 0.50916 0.00015
37 Torsion 2 1 6 10 -179.46629 0.00005
38 Torsion 2 3 4 5 0.47625 0.00013
39 Torsion 2 3 4 9 -179.56683 0.00003
40 Torsion 2 5 4 3 -0.41847 -0.00009
41 Torsion 2 5 4 9 179.62505 0.00001
42 Torsion 2 5 6 10 179.52691 -0.00000
43 Torsion 3 2 1 6 -0.43172 -0.00010
44 Torsion 3 2 1 7 179.45324 -0.00000
45 Torsion 3 2 5 4 0.44053 0.00013
46 Torsion 3 2 5 6 -179.53267 0.00013
47 Torsion 3 4 5 6 -0.12791 -0.00010
48 Torsion 4 3 2 5 -0.41851 -0.00009
49 Torsion 4 5 6 10 179.23627 0.00000
50 Torsion 5 2 1 6 -0.44834 -0.00011
51 Torsion 5 2 1 7 179.43662 -0.00002
52 Torsion 5 2 3 8 179.71825 0.00002
53 Torsion 5 4 3 8 -179.65904 0.00001
54 Torsion 5 6 1 7 -179.37689 0.00006
55 Torsion 6 5 4 9 179.91562 0.00000
56 Torsion 7 1 6 10 0.64766 -0.00005
57 Torsion 8 3 4 9 0.29788 -0.00008
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00101E-06
Largest S eigenvalue : 8.39979E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.00D-06 1.92D-06 8.40D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1036.8
Time prior to 1st pass: 1036.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230738
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.8866439583 -4.21D+02 1.19D-04 3.28D-04 1057.1
d= 0,ls=0.0,diis 2 -230.8866959194 -5.20D-05 3.67D-05 2.29D-05 1077.4
d= 0,ls=0.0,diis 3 -230.8866846177 1.13D-05 2.60D-05 1.06D-04 1097.7
d= 0,ls=0.0,diis 4 -230.8866990060 -1.44D-05 5.62D-06 2.83D-06 1118.0
d= 0,ls=0.0,diis 5 -230.8866994806 -4.75D-07 1.49D-06 1.45D-07 1138.3
Total DFT energy = -230.886699480626
One electron energy = -686.214892296082
Coulomb energy = 298.921491048182
Exchange-Corr. energy = -33.961873168433
Nuclear repulsion energy = 190.368574935707
Numeric. integr. density = 40.000016582496
Total iterative time = 101.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.021268D+01
MO Center= 9.0D-01, -5.2D-01, 1.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.390321 4 C s 59 0.355832 3 C s
89 0.312797 4 C s 60 0.285190 3 C s
146 0.145142 6 C s 1 0.139053 1 C s
147 0.116140 6 C s 2 0.111269 1 C s
93 0.032286 4 C s 97 0.030228 4 C s
Vector 2 Occ=2.000000D+00 E=-1.021263D+01
MO Center= -9.5D-01, 4.3D-01, -4.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.381513 6 C s 1 0.365255 1 C s
147 0.305900 6 C s 2 0.292886 1 C s
88 -0.149421 4 C s 59 -0.134457 3 C s
89 -0.119978 4 C s 60 -0.107999 3 C s
155 0.028131 6 C s 151 0.027480 6 C s
Vector 3 Occ=2.000000D+00 E=-1.021233D+01
MO Center= 1.2D+00, -5.3D-01, 1.8D-04, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.413834 3 C s 88 -0.376679 4 C s
60 0.331272 3 C s 89 -0.301489 4 C s
1 0.056924 1 C s 146 -0.056169 6 C s
2 0.045520 1 C s 147 -0.044936 6 C s
64 0.039178 3 C s 68 0.038368 3 C s
Vector 4 Occ=2.000000D+00 E=-1.021227D+01
MO Center= -1.2D+00, 6.3D-01, -9.6D-04, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.404317 1 C s 146 -0.386894 6 C s
2 0.323651 1 C s 147 -0.309681 6 C s
59 -0.059233 3 C s 88 0.053831 4 C s
60 -0.047456 3 C s 89 0.043116 4 C s
10 0.038227 1 C s 6 0.037672 1 C s
Vector 5 Occ=2.000000D+00 E=-1.019021D+01
MO Center= 8.7D-02, 1.8D-01, -1.3D-03, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.448006 2 C s 31 0.359203 2 C s
117 0.344229 5 C s 118 0.276151 5 C s
43 -0.050810 2 C s 39 0.048948 2 C s
130 -0.047415 5 C s 126 0.039780 5 C s
35 0.027991 2 C s
Vector 6 Occ=2.000000D+00 E=-1.019008D+01
MO Center= -9.4D-02, -1.8D-01, 1.8D-03, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.448109 5 C s 118 0.358707 5 C s
30 -0.344361 2 C s 31 -0.275504 2 C s
126 0.040588 5 C s 122 0.034852 5 C s
39 -0.028965 2 C s 35 -0.028625 2 C s
Vector 7 Occ=2.000000D+00 E=-9.278777D-01
MO Center= -1.1D-02, 6.1D-03, 1.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.248217 2 C s 122 0.248099 5 C s
6 0.178915 1 C s 151 0.178958 6 C s
64 0.176933 3 C s 93 0.176960 4 C s
31 -0.094242 2 C s 118 -0.094206 5 C s
2 -0.064854 1 C s 147 -0.064857 6 C s
Vector 8 Occ=2.000000D+00 E=-8.116689D-01
MO Center= -6.2D-04, 1.3D-03, 1.4D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239549 1 C s 64 -0.240324 3 C s
93 -0.240344 4 C s 151 0.239590 6 C s
36 -0.103232 2 C px 123 -0.103357 5 C px
10 0.089293 1 C s 68 -0.089382 3 C s
97 -0.089228 4 C s 155 0.089102 6 C s
Vector 9 Occ=2.000000D+00 E=-6.756179D-01
MO Center= 1.2D-03, 4.3D-04, 1.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.270886 2 C s 122 -0.271034 5 C s
64 0.177906 3 C s 93 -0.177806 4 C s
6 0.176577 1 C s 151 -0.176462 6 C s
10 0.102352 1 C s 68 0.102596 3 C s
97 -0.102547 4 C s 155 -0.102292 6 C s
Vector 10 Occ=2.000000D+00 E=-6.079776D-01
MO Center= -1.0D-02, 5.7D-03, 2.2D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.233648 1 C s 64 -0.232741 3 C s
93 0.232961 4 C s 151 -0.233501 6 C s
36 -0.107686 2 C px 123 0.107831 5 C px
10 0.096908 1 C s 68 -0.096489 3 C s
97 0.096610 4 C s 155 -0.096825 6 C s
Vector 11 Occ=2.000000D+00 E=-5.994750D-01
MO Center= -1.1D-02, 6.1D-03, 1.9D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.166126 1 C s 35 -0.166923 2 C s
64 0.166744 3 C s 93 0.166556 4 C s
122 -0.166667 5 C s 151 0.166427 6 C s
176 0.102479 7 H s 206 0.102627 10 H s
186 0.101998 8 H s 196 0.101980 9 H s
Vector 12 Occ=2.000000D+00 E=-5.212717D-01
MO Center= 5.3D-03, -1.1D-03, 2.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.142308 3 C px 152 0.141708 6 C px
186 0.132368 8 H s 196 0.132430 9 H s
176 -0.131569 7 H s 206 -0.131621 10 H s
61 0.108452 3 C px 148 0.107927 6 C px
8 -0.103725 1 C py 95 -0.104113 4 C py
Vector 13 Occ=2.000000D+00 E=-4.673547D-01
MO Center= 8.4D-03, 1.3D-03, 2.2D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.244627 5 C s 35 0.240098 2 C s
65 -0.132690 3 C px 152 -0.130103 6 C px
93 0.107444 4 C s 151 0.107060 6 C s
6 -0.105412 1 C s 64 -0.105806 3 C s
176 -0.100934 7 H s 186 -0.101169 8 H s
Vector 14 Occ=2.000000D+00 E=-4.664754D-01
MO Center= -2.1D-02, 7.0D-03, 1.8D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.175099 2 C s 122 0.168844 5 C s
153 -0.162387 6 C py 66 0.159886 3 C py
8 0.134373 1 C py 95 -0.134910 4 C py
149 -0.118118 6 C py 62 0.116246 3 C py
7 0.102469 1 C px 37 0.099906 2 C py
Vector 15 Occ=2.000000D+00 E=-4.087375D-01
MO Center= -8.8D-03, 5.3D-03, 2.8D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.182054 2 C pz 125 0.181959 5 C pz
9 0.142409 1 C pz 154 0.142406 6 C pz
67 0.141301 3 C pz 96 0.141293 4 C pz
34 0.117243 2 C pz 121 0.117181 5 C pz
42 0.102056 2 C pz 129 0.102025 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.031965D-01
MO Center= -1.4D-02, 6.7D-03, 2.1D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.177775 5 C px 36 0.176340 2 C px
65 -0.153967 3 C px 152 0.154574 6 C px
94 0.130770 4 C px 7 -0.129799 1 C px
119 -0.120067 5 C px 32 0.119099 2 C px
61 -0.109622 3 C px 148 0.110113 6 C px
Vector 17 Occ=2.000000D+00 E=-3.966234D-01
MO Center= 9.4D-03, -3.0D-03, 1.1D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.203342 3 C py 153 0.200773 6 C py
7 -0.152101 1 C px 94 -0.152616 4 C px
62 0.142280 3 C py 149 0.140557 6 C py
95 -0.134494 4 C py 8 -0.132679 1 C py
36 0.110553 2 C px 3 -0.106661 1 C px
Vector 18 Occ=2.000000D+00 E=-2.799282D-01
MO Center= -3.4D-03, 2.6D-03, -7.1D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.197729 1 C pz 67 -0.197610 3 C pz
96 -0.197609 4 C pz 154 0.197735 6 C pz
13 0.161310 1 C pz 71 -0.161230 3 C pz
100 -0.161228 4 C pz 158 0.161310 6 C pz
5 0.132093 1 C pz 63 -0.132025 3 C pz
Vector 19 Occ=2.000000D+00 E=-2.496334D-01
MO Center= -1.1D-03, 5.1D-04, 2.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.239661 2 C py 124 -0.239404 5 C py
41 0.194417 2 C py 128 -0.194217 5 C py
33 0.159881 2 C py 120 -0.159691 5 C py
68 0.146742 3 C s 97 0.146924 4 C s
10 0.146010 1 C s 155 0.146240 6 C s
Vector 20 Occ=2.000000D+00 E=-2.166666D-01
MO Center= 1.3D-03, -1.5D-04, 1.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.221896 2 C pz 125 -0.221976 5 C pz
42 0.192384 2 C pz 129 -0.192465 5 C pz
71 0.150051 3 C pz 100 -0.150058 4 C pz
13 0.148974 1 C pz 67 0.148539 3 C pz
96 -0.148543 4 C pz 158 -0.148969 6 C pz
Vector 21 Occ=0.000000D+00 E=-4.617557D-02
MO Center= -8.1D-03, 4.9D-03, -1.5D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.321634 1 C pz 162 -0.321389 6 C pz
75 -0.319551 3 C pz 104 0.319747 4 C pz
13 0.284470 1 C pz 71 -0.283050 3 C pz
100 0.283226 4 C pz 158 -0.284293 6 C pz
9 0.210409 1 C pz 67 -0.209705 3 C pz
Vector 22 Occ=0.000000D+00 E=-3.262722D-02
MO Center= 1.4D-03, 1.1D-04, -1.2D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.406908 2 C pz 133 0.406243 5 C pz
42 0.313371 2 C pz 129 0.313258 5 C pz
75 -0.285129 3 C pz 17 -0.283635 1 C pz
104 -0.284540 4 C pz 162 -0.283746 6 C pz
38 0.228380 2 C pz 125 0.228295 5 C pz
Vector 23 Occ=0.000000D+00 E=-2.054872D-03
MO Center= -2.9D-02, 1.1D-02, 1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.305350 2 C s 130 5.303083 5 C s
178 -2.190103 7 H s 208 -2.192568 10 H s
188 -2.174169 8 H s 198 -2.176924 9 H s
16 1.974832 1 C py 103 -1.965921 4 C py
160 -1.957780 6 C px 73 1.943156 3 C px
Vector 24 Occ=0.000000D+00 E= 3.273054D-03
MO Center= -9.7D-04, 6.4D-03, 4.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.939369 7 H s 188 1.940021 8 H s
198 -1.935804 9 H s 208 -1.934551 10 H s
73 -1.267572 3 C px 160 -1.263168 6 C px
15 0.950485 1 C px 102 0.943971 4 C px
14 -0.925333 1 C s 159 0.928209 6 C s
Vector 25 Occ=0.000000D+00 E= 8.119182D-03
MO Center= 1.6D-02, -5.8D-03, 1.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.130237 8 H s 198 -2.129349 9 H s
178 2.108236 7 H s 208 2.108082 10 H s
73 1.183001 3 C px 103 -1.158377 4 C py
160 1.161184 6 C px 16 -1.137255 1 C py
131 0.696434 5 C px 44 0.691595 2 C px
Vector 26 Occ=0.000000D+00 E= 2.943353D-02
MO Center= -7.3D-03, 3.9D-03, 7.5D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.287187 7 H s 188 4.281965 8 H s
198 -4.283145 9 H s 208 4.288545 10 H s
16 4.113627 1 C py 103 -4.106557 4 C py
44 3.837500 2 C px 131 -3.827068 5 C px
73 -3.316259 3 C px 160 3.325525 6 C px
Vector 27 Occ=0.000000D+00 E= 5.511447D-02
MO Center= 9.6D-04, 1.3D-02, 1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.735980 2 C s 130 15.673871 5 C s
159 -7.271410 6 C s 14 -7.231792 1 C s
101 -7.227515 4 C s 72 -7.186399 3 C s
160 -2.975894 6 C px 73 2.931292 3 C px
15 -2.447882 1 C px 102 2.430119 4 C px
Vector 28 Occ=0.000000D+00 E= 5.645463D-02
MO Center= -3.3D-03, -1.2D-02, 1.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.806707 5 C s 43 3.566043 2 C s
178 3.326785 7 H s 188 3.334732 8 H s
198 -3.327653 9 H s 208 -3.319926 10 H s
16 -2.850182 1 C py 103 -2.832910 4 C py
14 2.245001 1 C s 72 2.242679 3 C s
Vector 29 Occ=0.000000D+00 E= 5.961176D-02
MO Center= -1.7D-02, 1.1D-02, -9.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.489541 1 C pz 75 0.484477 3 C pz
162 0.485261 6 C pz 104 0.480254 4 C pz
46 -0.216304 2 C pz 13 -0.213007 1 C pz
71 -0.212337 3 C pz 100 -0.212348 4 C pz
158 -0.213007 6 C pz 133 -0.210638 5 C pz
Vector 30 Occ=0.000000D+00 E= 6.673957D-02
MO Center= -8.9D-03, 5.1D-03, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.264740 1 C s 72 1.261738 3 C s
101 1.261756 4 C s 159 1.263914 6 C s
10 -0.866718 1 C s 68 -0.862849 3 C s
97 -0.863451 4 C s 155 -0.867106 6 C s
188 -0.782016 8 H s 198 -0.782096 9 H s
Vector 31 Occ=0.000000D+00 E= 8.292305D-02
MO Center= -2.9D-03, 1.3D-03, -7.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.055065 1 C pz 75 2.049773 3 C pz
104 -2.050650 4 C pz 162 -2.055326 6 C pz
46 -1.679994 2 C pz 133 1.680242 5 C pz
42 -0.231634 2 C pz 129 0.231723 5 C pz
38 -0.131015 2 C pz 125 0.131022 5 C pz
Vector 32 Occ=0.000000D+00 E= 8.557139D-02
MO Center= 5.3D-03, -1.4D-03, -3.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.660331 1 C pz 75 -0.662430 3 C pz
104 -0.661022 4 C pz 162 0.661087 6 C pz
71 0.210401 3 C pz 100 0.210345 4 C pz
13 -0.207799 1 C pz 158 -0.207802 6 C pz
16 -0.073034 1 C py 131 0.069615 5 C px
Vector 33 Occ=0.000000D+00 E= 9.709427D-02
MO Center= 1.3D-03, 3.6D-04, 3.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.634459 7 H s 188 1.638074 8 H s
198 1.637872 9 H s 208 -1.634275 10 H s
15 -1.487030 1 C px 102 -1.486487 4 C px
73 -1.294016 3 C px 160 -1.290874 6 C px
74 0.885705 3 C py 161 0.887516 6 C py
Vector 34 Occ=0.000000D+00 E= 1.073704D-01
MO Center= -1.9D-02, 1.1D-02, -1.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.964962 2 C s 130 17.990839 5 C s
160 -5.531918 6 C px 73 5.486081 3 C px
16 5.300309 1 C py 103 -5.260707 4 C py
178 -4.400017 7 H s 208 -4.399778 10 H s
188 -4.374448 8 H s 198 -4.376695 9 H s
Vector 35 Occ=0.000000D+00 E= 1.194473D-01
MO Center= 3.1D-02, -1.0D-02, 9.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.279552 2 C s 130 -5.210037 5 C s
15 -4.845578 1 C px 14 4.533269 1 C s
102 -4.540940 4 C px 159 -4.540775 6 C s
72 4.202074 3 C s 101 -4.219262 4 C s
73 3.616801 3 C px 161 -3.589030 6 C py
Vector 36 Occ=0.000000D+00 E= 1.197208D-01
MO Center= 8.6D-03, -4.0D-03, -2.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -3.231063 3 C px 160 -3.185627 6 C px
188 3.164441 8 H s 103 3.133229 4 C py
198 3.123971 9 H s 208 -3.134170 10 H s
16 3.080668 1 C py 178 -3.084879 7 H s
102 -1.128725 4 C px 15 -1.108548 1 C px
Vector 37 Occ=0.000000D+00 E= 1.221605D-01
MO Center= -5.5D-02, 3.0D-02, 6.2D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.657189 2 C px 131 -15.563882 5 C px
16 12.243698 1 C py 103 -12.166526 4 C py
74 -10.721856 3 C py 161 10.572872 6 C py
132 7.884548 5 C py 178 -7.836566 7 H s
208 7.835648 10 H s 45 -7.695624 2 C py
Vector 38 Occ=0.000000D+00 E= 1.329913D-01
MO Center= -5.0D-03, 3.2D-03, -8.7D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.141764 1 C pz 162 -2.141680 6 C pz
75 -2.116550 3 C pz 104 2.116973 4 C pz
71 0.345593 3 C pz 100 -0.345617 4 C pz
13 -0.342263 1 C pz 158 0.342278 6 C pz
67 0.082983 3 C pz 96 -0.082989 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.336465D-01
MO Center= -2.5D-02, 1.5D-02, 1.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.195582 7 H s 208 3.192596 10 H s
188 -3.140524 8 H s 198 -3.139052 9 H s
44 2.138810 2 C px 16 -2.086728 1 C py
131 2.091353 5 C px 103 -2.002438 4 C py
160 1.998522 6 C px 73 1.937497 3 C px
Vector 40 Occ=0.000000D+00 E= 1.410379D-01
MO Center= -7.2D-03, -3.8D-03, 2.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -3.780171 5 C pz 46 3.753840 2 C pz
104 1.692100 4 C pz 75 -1.678162 3 C pz
162 1.673869 6 C pz 17 -1.659944 1 C pz
13 -0.393912 1 C pz 158 0.392354 6 C pz
71 -0.388383 3 C pz 100 0.386812 4 C pz
Vector 41 Occ=0.000000D+00 E= 1.418220D-01
MO Center= 1.3D-02, -9.7D-03, 9.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.598376 2 C py 132 -5.575556 5 C py
103 5.016698 4 C py 16 -4.957292 1 C py
43 -3.730727 2 C s 73 -3.742481 3 C px
130 -3.700067 5 C s 160 3.715451 6 C px
74 -3.346607 3 C py 161 3.342242 6 C py
Vector 42 Occ=0.000000D+00 E= 1.424008D-01
MO Center= 2.7D-03, 7.1D-03, 3.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.822912 2 C pz 133 2.786145 5 C pz
17 -1.466593 1 C pz 75 -1.471257 3 C pz
104 -1.456189 4 C pz 162 -1.451956 6 C pz
73 0.400239 3 C px 129 -0.394665 5 C pz
42 -0.392447 2 C pz 160 -0.390357 6 C px
Vector 43 Occ=0.000000D+00 E= 1.452602D-01
MO Center= 1.8D-02, -8.5D-03, 1.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.089545 1 C px 73 6.078641 3 C px
102 -6.053955 4 C px 160 -5.983605 6 C px
188 -3.985899 8 H s 198 3.988811 9 H s
178 3.851745 7 H s 208 -3.853833 10 H s
161 3.120424 6 C py 103 3.055462 4 C py
Vector 44 Occ=0.000000D+00 E= 1.503585D-01
MO Center= -6.1D-03, 2.3D-03, -1.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.144594 2 C s 130 -14.100953 5 C s
14 9.313037 1 C s 72 9.317513 3 C s
101 -9.335396 4 C s 159 -9.331876 6 C s
16 -7.308083 1 C py 103 -7.254676 4 C py
74 -6.072851 3 C py 161 -6.024789 6 C py
Vector 45 Occ=0.000000D+00 E= 1.567961D-01
MO Center= -1.6D-03, 6.8D-04, -9.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.420920 2 C s 130 -8.449669 5 C s
14 7.299540 1 C s 159 -7.286936 6 C s
72 7.225340 3 C s 101 -7.211814 4 C s
132 -3.557672 5 C py 45 -3.491801 2 C py
188 -1.950710 8 H s 198 1.951883 9 H s
Vector 46 Occ=0.000000D+00 E= 1.869005D-01
MO Center= -5.2D-03, 3.3D-03, 1.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.848300 2 C s 130 11.881763 5 C s
14 -4.826765 1 C s 72 -4.790838 3 C s
159 -4.808538 6 C s 101 -4.770586 4 C s
45 3.285955 2 C py 132 -3.281555 5 C py
15 -2.717638 1 C px 102 2.726781 4 C px
Vector 47 Occ=0.000000D+00 E= 1.966593D-01
MO Center= -4.6D-03, 2.7D-03, 6.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.716183 2 C pz 133 -7.715424 5 C pz
17 -4.594702 1 C pz 75 -4.581224 3 C pz
104 4.580735 4 C pz 162 4.594196 6 C pz
42 -0.710543 2 C pz 129 0.710451 5 C pz
13 0.428505 1 C pz 71 0.426999 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.033340D-01
MO Center= -4.8D-03, 3.7D-03, 3.9D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.528501 2 C s 130 48.507339 5 C s
14 -23.200513 1 C s 159 -23.221516 6 C s
72 -23.059715 3 C s 101 -23.086744 4 C s
73 7.650365 3 C px 160 -7.681852 6 C px
15 -5.602208 1 C px 102 5.548235 4 C px
Vector 49 Occ=0.000000D+00 E= 2.101267D-01
MO Center= 1.0D-03, -1.4D-04, 1.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.441287 2 C px 131 -20.225200 5 C px
74 -11.277904 3 C py 161 11.057332 6 C py
132 10.365271 5 C py 45 -9.926930 2 C py
103 -8.386898 4 C py 16 8.319861 1 C py
14 -8.236394 1 C s 159 8.229952 6 C s
Vector 50 Occ=0.000000D+00 E= 2.132335D-01
MO Center= -1.7D-02, 9.8D-03, 1.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 18.446929 2 C py 132 18.013980 5 C py
15 -15.920717 1 C px 161 -15.932432 6 C py
102 -15.546316 4 C px 74 -15.424213 3 C py
131 9.491685 5 C px 44 8.702862 2 C px
130 -7.647682 5 C s 43 7.587154 2 C s
Vector 51 Occ=0.000000D+00 E= 2.511201D-01
MO Center= -2.2D-02, 1.3D-02, -1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.879198 1 C py 160 -5.834008 6 C px
73 -5.785863 3 C px 103 5.796046 4 C py
178 -4.561409 7 H s 208 -4.552962 10 H s
188 4.515235 8 H s 198 4.510922 9 H s
10 3.286691 1 C s 155 3.286953 6 C s
Vector 52 Occ=0.000000D+00 E= 2.619876D-01
MO Center= 1.1D-01, -5.4D-02, 3.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.127316 2 C px 131 -14.481778 5 C px
103 -10.694760 4 C py 16 10.542957 1 C py
74 -10.582011 3 C py 161 9.415462 6 C py
132 8.034762 5 C py 45 -6.735722 2 C py
160 6.124275 6 C px 72 5.511105 3 C s
Vector 53 Occ=0.000000D+00 E= 2.682609D-01
MO Center= -6.2D-02, 3.5D-02, 1.3D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.141896 1 C px 102 6.403803 4 C px
45 -6.115822 2 C py 73 -5.716028 3 C px
161 5.333002 6 C py 132 -4.934758 5 C py
160 -4.792802 6 C px 131 -3.952168 5 C px
74 3.715128 3 C py 188 3.284902 8 H s
Vector 54 Occ=0.000000D+00 E= 2.719851D-01
MO Center= 1.3D-02, -5.5D-03, -9.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.693065 2 C s 130 13.694045 5 C s
16 8.088271 1 C py 103 -8.125934 4 C py
73 7.077041 3 C px 160 -7.038739 6 C px
45 -6.512810 2 C py 132 6.497106 5 C py
188 -4.307007 8 H s 198 -4.310786 9 H s
Vector 55 Occ=0.000000D+00 E= 2.924584D-01
MO Center= -7.3D-02, 3.6D-02, 2.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.531919 2 C s 130 -13.525516 5 C s
16 -10.460313 1 C py 103 -9.908885 4 C py
161 -8.622114 6 C py 74 -8.126151 3 C py
14 7.643793 1 C s 159 -7.641949 6 C s
72 7.356292 3 C s 101 -7.352899 4 C s
Vector 56 Occ=0.000000D+00 E= 3.224214D-01
MO Center= 4.9D-03, -2.1D-03, -9.4D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.810855 2 C px 131 -22.751649 5 C px
103 -16.474458 4 C py 16 16.388237 1 C py
73 -12.721677 3 C px 160 12.683281 6 C px
132 11.427937 5 C py 45 -11.307274 2 C py
74 -10.476411 3 C py 161 10.425333 6 C py
Vector 57 Occ=0.000000D+00 E= 3.379275D-01
MO Center= 7.4D-04, -1.0D-03, 1.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.299205 1 C s 68 -6.307855 3 C s
97 -6.296156 4 C s 155 6.287253 6 C s
40 5.178838 2 C px 127 5.163512 5 C px
11 2.843053 1 C px 98 2.851622 4 C px
41 -2.579141 2 C py 128 -2.582259 5 C py
Vector 58 Occ=0.000000D+00 E= 4.034292D-01
MO Center= -3.0D-02, 1.6D-02, 2.6D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.366556 2 C s 130 16.355822 5 C s
16 5.351961 1 C py 103 -5.312414 4 C py
160 -5.135426 6 C px 73 5.084895 3 C px
45 -4.904658 2 C py 132 4.920213 5 C py
14 -3.392257 1 C s 159 -3.405496 6 C s
Vector 59 Occ=0.000000D+00 E= 4.184241D-01
MO Center= 8.8D-04, 1.5D-03, 5.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.147654 3 C s 97 -3.132318 4 C s
10 3.068027 1 C s 155 3.046082 6 C s
188 -2.630978 8 H s 198 -2.629811 9 H s
178 2.540480 7 H s 208 2.537709 10 H s
73 2.499857 3 C px 103 -2.374558 4 C py
Vector 60 Occ=0.000000D+00 E= 4.270661D-01
MO Center= 1.4D-02, -6.2D-03, 2.3D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.871623 2 C s 130 21.847694 5 C s
14 -9.580889 1 C s 159 -9.600367 6 C s
72 -9.547267 3 C s 101 -9.568272 4 C s
160 -3.851252 6 C px 73 3.756347 3 C px
16 3.363665 1 C py 103 -3.300454 4 C py
Vector 61 Occ=0.000000D+00 E= 4.413923D-01
MO Center= 1.7D-02, -7.4D-03, 1.3D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.787150 3 C s 97 -5.787941 4 C s
10 5.675163 1 C s 155 -5.679051 6 C s
69 -3.745644 3 C px 156 -3.682506 6 C px
99 -3.528074 4 C py 12 -3.507056 1 C py
39 -3.454746 2 C s 126 3.452199 5 C s
Vector 62 Occ=0.000000D+00 E= 4.832541D-01
MO Center= -2.1D-02, 1.2D-02, 1.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.340321 1 C s 155 -12.354182 6 C s
68 -12.155475 3 C s 97 12.168652 4 C s
40 6.771371 2 C px 127 -6.775078 5 C px
156 -4.959538 6 C px 69 4.910395 3 C px
73 3.951501 3 C px 160 -3.929623 6 C px
Vector 63 Occ=0.000000D+00 E= 4.869891D-01
MO Center= -3.2D-02, 1.7D-02, -1.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.442599 1 C pz 158 0.442136 6 C pz
71 0.425569 3 C pz 100 0.425207 4 C pz
144 -0.347602 5 C dyz 57 0.343160 2 C dyz
28 0.326314 1 C dyz 115 -0.321815 4 C dyz
9 -0.267631 1 C pz 154 -0.267491 6 C pz
Vector 64 Occ=0.000000D+00 E= 5.084090D-01
MO Center= 1.8D-02, -7.4D-03, 6.2D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.668529 3 C pz 100 -0.667709 4 C pz
13 0.660419 1 C pz 158 0.659560 6 C pz
142 0.426316 5 C dxz 55 0.422205 2 C dxz
17 -0.407956 1 C pz 75 0.407893 3 C pz
104 0.406817 4 C pz 162 -0.407116 6 C pz
Vector 65 Occ=0.000000D+00 E= 5.181396D-01
MO Center= -1.5D-03, -9.4D-03, 4.8D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.406571 1 C s 72 4.397760 3 C s
101 4.264598 4 C s 159 4.273466 6 C s
126 2.562347 5 C s 198 -2.356350 9 H s
208 -2.332950 10 H s 188 -2.250760 8 H s
178 -2.224433 7 H s 39 2.161715 2 C s
Vector 66 Occ=0.000000D+00 E= 5.187869D-01
MO Center= -1.2D-02, 1.6D-02, -4.3D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.876188 2 C s 126 -11.800630 5 C s
73 5.855186 3 C px 160 5.864866 6 C px
43 -5.627308 2 C s 130 5.581850 5 C s
16 4.642507 1 C py 103 4.557489 4 C py
15 -3.680552 1 C px 101 3.613718 4 C s
Vector 67 Occ=0.000000D+00 E= 5.319027D-01
MO Center= 1.3D-02, -4.6D-03, -6.0D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.730921 3 C s 97 -8.734449 4 C s
10 8.553092 1 C s 155 -8.556605 6 C s
43 -6.878973 2 C s 130 6.870921 5 C s
72 -5.419397 3 C s 101 5.432311 4 C s
14 -5.363346 1 C s 159 5.375834 6 C s
Vector 68 Occ=0.000000D+00 E= 5.376680D-01
MO Center= -1.3D-02, 4.7D-03, -6.1D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.707889 1 C s 68 -5.712944 3 C s
97 -5.718906 4 C s 155 5.713588 6 C s
16 4.193327 1 C py 103 4.152517 4 C py
160 -4.099035 6 C px 73 -4.061300 3 C px
178 -2.945385 7 H s 208 -2.953436 10 H s
Vector 69 Occ=0.000000D+00 E= 5.510277D-01
MO Center= -4.7D-03, 4.3D-03, 1.8D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904123 1 C pz 71 0.898744 3 C pz
158 -0.902598 6 C pz 100 -0.897063 4 C pz
46 -0.550632 2 C pz 133 0.549985 5 C pz
9 -0.407004 1 C pz 67 -0.406825 3 C pz
96 0.405708 4 C pz 154 0.405948 6 C pz
Vector 70 Occ=0.000000D+00 E= 5.570835D-01
MO Center= 7.6D-03, -4.1D-03, 4.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.438122 4 C pz 71 0.435234 3 C pz
158 0.434107 6 C pz 13 0.431423 1 C pz
57 -0.368446 2 C dyz 144 0.368436 5 C dyz
67 -0.320933 3 C pz 96 -0.322303 4 C pz
9 -0.318682 1 C pz 154 -0.320010 6 C pz
Vector 71 Occ=0.000000D+00 E= 5.649255D-01
MO Center= -4.3D-03, 2.4D-03, -1.2D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.278158 1 C pz 71 -1.273498 3 C pz
100 1.273825 4 C pz 158 -1.278641 6 C pz
17 -1.190923 1 C pz 162 1.191118 6 C pz
75 1.183670 3 C pz 104 -1.184027 4 C pz
55 0.665822 2 C dxz 142 -0.665223 5 C dxz
Vector 72 Occ=0.000000D+00 E= 5.886987D-01
MO Center= -2.1D-02, 1.3D-02, 1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.417172 1 C s 68 -3.373808 3 C s
97 -3.368565 4 C s 155 3.358714 6 C s
177 -2.826877 7 H s 207 -2.813043 10 H s
187 2.774028 8 H s 197 2.778387 9 H s
156 -2.072244 6 C px 69 -2.035856 3 C px
Vector 73 Occ=0.000000D+00 E= 5.943588D-01
MO Center= -2.9D-02, 1.7D-02, 2.5D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.787113 2 C s 126 -9.795212 5 C s
10 -7.525221 1 C s 155 7.540529 6 C s
68 -7.236146 3 C s 97 7.213387 4 C s
43 3.040988 2 C s 130 -3.045718 5 C s
35 -2.889027 2 C s 122 2.889417 5 C s
Vector 74 Occ=0.000000D+00 E= 6.002867D-01
MO Center= -3.0D-03, 2.4D-03, -3.7D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.882836 2 C s 126 -1.888601 5 C s
97 1.554390 4 C s 68 -1.520645 3 C s
10 -1.509548 1 C s 155 1.475233 6 C s
43 0.783475 2 C s 130 -0.783607 5 C s
197 -0.633189 9 H s 187 0.613112 8 H s
Vector 75 Occ=0.000000D+00 E= 6.040720D-01
MO Center= 3.0D-02, -1.4D-02, 2.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.012474 2 C px 131 -10.872492 5 C px
74 -7.516128 3 C py 161 7.373816 6 C py
68 -6.843958 3 C s 97 6.858407 4 C s
10 6.735465 1 C s 155 -6.754248 6 C s
132 5.603226 5 C py 103 -5.511509 4 C py
Vector 76 Occ=0.000000D+00 E= 6.097916D-01
MO Center= -5.4D-03, 1.5D-03, 1.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.514716 2 C s 126 12.508173 5 C s
43 -8.870132 2 C s 130 -8.898657 5 C s
14 6.337635 1 C s 72 6.307703 3 C s
159 6.322613 6 C s 101 6.287895 4 C s
45 -3.483814 2 C py 132 3.465103 5 C py
Vector 77 Occ=0.000000D+00 E= 6.132266D-01
MO Center= 1.7D-03, 1.7D-04, -1.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.437058 2 C pz 133 -1.435230 5 C pz
42 1.368527 2 C pz 129 1.367942 5 C pz
75 0.734745 3 C pz 104 0.733433 4 C pz
17 0.728751 1 C pz 162 0.727627 6 C pz
38 -0.577236 2 C pz 125 -0.576983 5 C pz
Vector 78 Occ=0.000000D+00 E= 6.272875D-01
MO Center= 5.8D-03, -2.9D-03, 6.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.912448 2 C s 130 31.888475 5 C s
14 -11.658436 1 C s 159 -11.679457 6 C s
72 -11.570363 3 C s 101 -11.599761 4 C s
39 -9.328845 2 C s 126 -9.332911 5 C s
68 8.353128 3 C s 97 8.360368 4 C s
Vector 79 Occ=0.000000D+00 E= 6.475377D-01
MO Center= -1.3D-02, 7.3D-03, 1.3D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.597258 6 C dyz 86 0.593728 3 C dyz
26 -0.532513 1 C dxz 113 -0.530621 4 C dxz
155 0.497716 6 C s 10 -0.493379 1 C s
39 0.494081 2 C s 126 -0.494151 5 C s
28 -0.285972 1 C dyz 115 -0.282649 4 C dyz
Vector 80 Occ=0.000000D+00 E= 6.509593D-01
MO Center= -3.9D-03, 2.2D-03, 2.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.885924 2 C pz 133 -3.886082 5 C pz
42 -2.286510 2 C pz 129 2.286814 5 C pz
17 -2.218932 1 C pz 75 -2.213878 3 C pz
104 2.213925 4 C pz 162 2.219107 6 C pz
13 1.088766 1 C pz 71 1.087458 3 C pz
Vector 81 Occ=0.000000D+00 E= 6.624836D-01
MO Center= -1.2D-02, 7.6D-03, -1.0D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.045158 2 C s 126 -9.040619 5 C s
74 8.074261 3 C py 161 8.078874 6 C py
43 -7.747674 2 C s 130 7.763838 5 C s
132 -6.842904 5 C py 45 -6.805752 2 C py
15 6.576073 1 C px 102 6.470073 4 C px
Vector 82 Occ=0.000000D+00 E= 6.666213D-01
MO Center= -1.5D-02, 6.5D-03, 6.9D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.099440 1 C s 68 -12.994266 3 C s
155 -13.044564 6 C s 97 12.940977 4 C s
131 11.774829 5 C px 40 11.667858 2 C px
44 -11.647185 2 C px 127 -11.680492 5 C px
156 -8.460909 6 C px 69 8.406211 3 C px
Vector 83 Occ=0.000000D+00 E= 6.858844D-01
MO Center= 9.1D-02, 1.8D-01, -2.6D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.429592 1 C s 68 -18.447523 3 C s
44 14.272957 2 C px 131 -14.048347 5 C px
40 10.470518 2 C px 16 9.980605 1 C py
103 -9.164493 4 C py 97 7.657695 4 C s
155 -7.688955 6 C s 73 -7.588520 3 C px
Vector 84 Occ=0.000000D+00 E= 6.859605D-01
MO Center= -8.6D-02, -1.8D-01, 2.0D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.230802 4 C s 155 -18.213394 6 C s
131 -13.665749 5 C px 44 13.521481 2 C px
127 -10.460432 5 C px 103 -9.605246 4 C py
16 8.691925 1 C py 160 7.354433 6 C px
10 7.052245 1 C s 68 -7.022404 3 C s
Vector 85 Occ=0.000000D+00 E= 7.482000D-01
MO Center= -4.2D-03, 3.1D-03, 2.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.705288 1 C pz 71 -0.704257 3 C pz
100 0.704281 4 C pz 158 -0.705125 6 C pz
26 0.558954 1 C dxz 113 -0.558725 4 C dxz
86 -0.410842 3 C dyz 173 0.410062 6 C dyz
184 -0.387248 7 H pz 194 0.386803 8 H pz
Vector 86 Occ=0.000000D+00 E= 7.717998D-01
MO Center= -5.6D-03, 4.0D-03, 4.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.463272 2 C s 126 -17.453974 5 C s
68 -7.983045 3 C s 97 7.979856 4 C s
10 -7.914801 1 C s 155 7.914690 6 C s
73 4.296729 3 C px 160 4.314627 6 C px
16 4.019224 1 C py 103 4.021446 4 C py
Vector 87 Occ=0.000000D+00 E= 8.001765D-01
MO Center= -6.8D-03, 4.5D-03, -7.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.593664 2 C dyz 144 -0.594006 5 C dyz
42 -0.522416 2 C pz 129 -0.521308 5 C pz
184 -0.463111 7 H pz 194 -0.462170 8 H pz
204 -0.461315 9 H pz 214 -0.463303 10 H pz
13 0.404832 1 C pz 71 0.403755 3 C pz
Vector 88 Occ=0.000000D+00 E= 8.088932D-01
MO Center= 1.1D-03, -6.3D-05, 7.2D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.899495 5 C s 39 5.862086 2 C s
156 -3.092927 6 C px 12 3.032072 1 C py
69 3.042615 3 C px 99 -3.035378 4 C py
43 2.291118 2 C s 130 2.288154 5 C s
128 2.190335 5 C py 41 -2.117238 2 C py
Vector 89 Occ=0.000000D+00 E= 8.358924D-01
MO Center= -7.5D-03, 4.4D-03, 1.8D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.147405 1 C s 68 -9.189661 3 C s
97 -9.117543 4 C s 155 9.081904 6 C s
40 8.898192 2 C px 127 8.862618 5 C px
41 -4.451373 2 C py 128 -4.412920 5 C py
11 2.485287 1 C px 98 2.489463 4 C px
Vector 90 Occ=0.000000D+00 E= 8.496415D-01
MO Center= -4.8D-03, 4.6D-03, 3.1D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.126516 1 C s 68 -16.084190 3 C s
97 16.110650 4 C s 155 -16.155122 6 C s
40 10.279772 2 C px 127 -10.291866 5 C px
69 7.385198 3 C px 156 -7.388435 6 C px
12 -5.695155 1 C py 99 5.675037 4 C py
Vector 91 Occ=0.000000D+00 E= 9.469161D-01
MO Center= -5.3D-04, 9.9D-03, 4.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.713879 2 C px 127 -6.738429 5 C px
155 -3.964972 6 C s 10 3.895573 1 C s
97 3.899177 4 C s 68 -3.827555 3 C s
128 3.392920 5 C py 41 -3.319271 2 C py
99 -2.186404 4 C py 12 2.173330 1 C py
Vector 92 Occ=0.000000D+00 E= 9.508453D-01
MO Center= 3.2D-02, -2.4D-02, 2.7D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.983128 3 C s 10 3.947433 1 C s
97 -3.913334 4 C s 155 3.756793 6 C s
40 2.981956 2 C px 127 2.831513 5 C px
16 2.249806 1 C py 160 -2.254128 6 C px
73 -2.232412 3 C px 103 2.221168 4 C py
Vector 93 Occ=0.000000D+00 E= 9.572221D-01
MO Center= 5.1D-03, -5.4D-03, -1.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -1.521510 4 C pz 13 1.512574 1 C pz
71 1.512898 3 C pz 158 -1.517213 6 C pz
129 0.909110 5 C pz 42 -0.899217 2 C pz
68 -0.813295 3 C s 155 0.791922 6 C s
57 -0.713962 2 C dyz 144 -0.714306 5 C dyz
Vector 94 Occ=0.000000D+00 E= 9.636655D-01
MO Center= 6.1D-03, -5.3D-03, -7.4D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.069952 6 C s 99 1.891382 4 C py
12 -1.725398 1 C py 97 1.686701 4 C s
10 1.625876 1 C s 156 1.546039 6 C px
151 -1.535928 6 C s 93 -1.518450 4 C s
6 -1.496159 1 C s 64 -1.477826 3 C s
Vector 95 Occ=0.000000D+00 E= 9.755407D-01
MO Center= 1.7D-03, 2.6D-03, 7.5D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.444699 2 C s 126 -1.446465 5 C s
42 -1.230338 2 C pz 129 -1.223900 5 C pz
10 -1.186753 1 C s 155 1.164998 6 C s
26 1.051679 1 C dxz 113 -1.054374 4 C dxz
86 0.825967 3 C dyz 173 -0.825806 6 C dyz
Vector 96 Occ=0.000000D+00 E= 9.807069D-01
MO Center= -2.6D-03, 6.3D-03, 1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 47.390861 2 C s 126 -47.394459 5 C s
10 -31.292243 1 C s 155 31.256744 6 C s
68 -31.061732 3 C s 97 31.046772 4 C s
12 15.414594 1 C py 99 15.300489 4 C py
69 14.728902 3 C px 156 14.773642 6 C px
Vector 97 Occ=0.000000D+00 E= 1.007506D+00
MO Center= -4.5D-02, 2.3D-02, -1.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.255763 2 C px 127 4.233634 5 C px
68 -3.762736 3 C s 97 -3.669144 4 C s
155 3.648028 6 C s 10 3.601759 1 C s
41 -2.136355 2 C py 128 -2.129830 5 C py
157 -1.775695 6 C py 70 -1.739959 3 C py
Vector 98 Occ=0.000000D+00 E= 1.022597D+00
MO Center= -7.5D-03, 5.3D-03, 1.6D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.890085 2 C s 126 -4.889780 5 C s
10 -3.203718 1 C s 97 3.155750 4 C s
155 3.159088 6 C s 68 -3.112434 3 C s
12 1.579950 1 C py 99 1.540912 4 C py
156 1.505474 6 C px 69 1.472513 3 C px
Vector 99 Occ=0.000000D+00 E= 1.050868D+00
MO Center= -8.2D-03, 4.6D-03, 4.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.118177 3 C dyz 173 -1.108121 6 C dyz
13 1.050907 1 C pz 158 -1.051357 6 C pz
71 -1.020241 3 C pz 100 1.020749 4 C pz
113 0.986043 4 C dxz 26 -0.974143 1 C dxz
28 -0.549638 1 C dyz 115 0.547924 4 C dyz
Vector 100 Occ=0.000000D+00 E= 1.090886D+00
MO Center= -1.2D-02, 6.4D-03, 1.8D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.582218 2 C s 130 7.577726 5 C s
14 -3.968245 1 C s 159 -3.972077 6 C s
72 -3.941919 3 C s 101 -3.949291 4 C s
126 2.685389 5 C s 39 2.659813 2 C s
53 2.303798 2 C dxx 140 2.295172 5 C dxx
Vector 101 Occ=0.000000D+00 E= 1.091188D+00
MO Center= -5.0D-03, 3.0D-03, -9.6D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.269039 2 C pz 129 -2.269278 5 C pz
173 -1.094615 6 C dyz 86 -1.079838 3 C dyz
57 -1.052496 2 C dyz 144 -1.050607 5 C dyz
71 -0.969361 3 C pz 100 0.969104 4 C pz
13 -0.956045 1 C pz 26 -0.952024 1 C dxz
Vector 102 Occ=0.000000D+00 E= 1.130583D+00
MO Center= -1.3D-02, 6.8D-03, 2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.008814 2 C s 130 7.001090 5 C s
10 -4.465239 1 C s 155 -4.448859 6 C s
68 -4.408164 3 C s 97 -4.392234 4 C s
16 2.379485 1 C py 45 -2.385753 2 C py
103 -2.380431 4 C py 132 2.388184 5 C py
Vector 103 Occ=0.000000D+00 E= 1.189569D+00
MO Center= -1.6D-03, 2.3D-03, 1.3D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.750105 1 C s 68 11.698129 3 C s
97 -11.709293 4 C s 155 -11.737200 6 C s
69 -5.871518 3 C px 156 -5.876303 6 C px
39 -5.410371 2 C s 126 5.411159 5 C s
11 4.272400 1 C px 98 4.266943 4 C px
Vector 104 Occ=0.000000D+00 E= 1.204579D+00
MO Center= -7.1D-03, 6.1D-03, -1.1D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.750680 1 C s 68 -12.727441 3 C s
97 -12.675457 4 C s 155 12.719462 6 C s
40 7.550425 2 C px 127 7.489089 5 C px
69 3.984565 3 C px 156 3.995686 6 C px
128 -3.765074 5 C py 41 -3.738164 2 C py
Vector 105 Occ=0.000000D+00 E= 1.229103D+00
MO Center= 4.1D-02, -1.9D-02, 6.9D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.966062 2 C s 126 -9.961117 5 C s
68 4.789326 3 C s 97 -4.792654 4 C s
10 4.723508 1 C s 155 -4.721767 6 C s
43 -3.443596 2 C s 130 3.458081 5 C s
70 -3.437932 3 C py 157 -3.274193 6 C py
Vector 106 Occ=0.000000D+00 E= 1.237303D+00
MO Center= -4.1D-02, 2.0D-02, 3.5D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 -2.895860 1 C px 27 2.843277 1 C dyy
114 2.823117 4 C dyy 98 2.751337 4 C px
6 2.685625 1 C s 64 -2.678694 3 C s
93 2.681517 4 C s 151 -2.688211 6 C s
157 -2.671736 6 C py 70 2.498751 3 C py
Vector 107 Occ=0.000000D+00 E= 1.251425D+00
MO Center= 2.3D-03, -6.2D-04, 4.4D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.218189 2 C s 130 5.201210 5 C s
126 4.665399 5 C s 39 4.632007 2 C s
16 2.983894 1 C py 103 -2.990353 4 C py
73 2.680393 3 C px 160 -2.678962 6 C px
68 -2.389473 3 C s 97 -2.396474 4 C s
Vector 108 Occ=0.000000D+00 E= 1.265292D+00
MO Center= -6.0D-03, 6.3D-03, -4.2D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.247987 3 C dxz 171 -1.239279 6 C dxz
28 1.221360 1 C dyz 115 -1.219892 4 C dyz
127 0.879848 5 C px 40 -0.868174 2 C px
68 0.818570 3 C s 97 -0.780442 4 C s
144 0.732513 5 C dyz 57 -0.700273 2 C dyz
Vector 109 Occ=0.000000D+00 E= 1.273102D+00
MO Center= -7.4D-03, 2.3D-03, -5.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.490647 2 C dyz 144 1.482206 5 C dyz
113 -1.264389 4 C dxz 26 -1.256978 1 C dxz
86 -1.044745 3 C dyz 173 -1.037527 6 C dyz
55 0.751701 2 C dxz 142 0.732142 5 C dxz
171 0.724920 6 C dxz 84 0.701403 3 C dxz
Vector 110 Occ=0.000000D+00 E= 1.303334D+00
MO Center= 4.9D-02, -2.5D-02, 1.2D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.271355 2 C s 126 -6.277784 5 C s
98 -3.659464 4 C px 11 -3.315419 1 C px
70 -3.165244 3 C py 130 3.113861 5 C s
43 -3.096234 2 C s 157 -2.886739 6 C py
128 2.658650 5 C py 102 2.358793 4 C px
Vector 111 Occ=0.000000D+00 E= 1.303969D+00
MO Center= -1.3D-02, 1.6D-02, 8.8D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.823875 2 C px 127 3.417952 5 C px
68 -2.707382 3 C s 10 2.576920 1 C s
97 -2.533093 4 C s 11 2.327943 1 C px
155 2.264008 6 C s 98 2.165166 4 C px
69 1.929555 3 C px 41 -1.878129 2 C py
Vector 112 Occ=0.000000D+00 E= 1.306013D+00
MO Center= -5.1D-03, 3.1D-03, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.976004 1 C dyz 115 -1.964202 4 C dyz
173 1.481952 6 C dyz 86 -1.466663 3 C dyz
84 -1.366274 3 C dxz 171 1.369548 6 C dxz
40 -1.017327 2 C px 127 0.963387 5 C px
194 0.631714 8 H pz 214 0.629971 10 H pz
Vector 113 Occ=0.000000D+00 E= 1.309920D+00
MO Center= -6.4D-02, 2.5D-02, 1.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -17.785897 5 C px 40 17.691394 2 C px
97 9.804551 4 C s 68 -9.735248 3 C s
155 -9.724484 6 C s 10 9.664032 1 C s
41 -8.849168 2 C py 128 8.862088 5 C py
11 8.149100 1 C px 98 -7.984179 4 C px
Vector 114 Occ=0.000000D+00 E= 1.349275D+00
MO Center= -2.7D-03, 1.4D-03, 5.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.746423 2 C dxz 142 2.747338 5 C dxz
84 1.593348 3 C dxz 171 1.584456 6 C dxz
113 1.442996 4 C dxz 26 1.435160 1 C dxz
57 -1.370027 2 C dyz 144 -1.371946 5 C dyz
115 -0.910000 4 C dyz 28 -0.900741 1 C dyz
Vector 115 Occ=0.000000D+00 E= 1.357580D+00
MO Center= 5.9D-03, -1.3D-03, 3.2D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.260941 2 C s 130 -16.251208 5 C s
39 15.894585 2 C s 126 15.874338 5 C s
10 -9.505135 1 C s 97 -9.514230 4 C s
68 -9.464733 3 C s 155 -9.451777 6 C s
14 7.446108 1 C s 159 7.453181 6 C s
Vector 116 Occ=0.000000D+00 E= 1.369281D+00
MO Center= -3.9D-03, 1.8D-03, 2.8D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 27.592727 1 C s 68 -27.649451 3 C s
97 27.638305 4 C s 155 -27.620030 6 C s
40 14.283829 2 C px 127 -14.312893 5 C px
69 9.817544 3 C px 156 -9.774544 6 C px
12 -8.279578 1 C py 99 8.306146 4 C py
Vector 117 Occ=0.000000D+00 E= 1.438711D+00
MO Center= -5.3D-03, -3.2D-04, 7.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.534138 5 C s 39 9.431521 2 C s
156 -2.598820 6 C px 69 2.584085 3 C px
207 -2.001236 10 H s 177 -1.989256 7 H s
197 -1.986568 9 H s 187 -1.975339 8 H s
98 1.953621 4 C px 11 -1.927654 1 C px
Vector 118 Occ=0.000000D+00 E= 1.459770D+00
MO Center= -1.7D-02, 1.2D-02, 1.5D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.429589 2 C s 126 -12.410255 5 C s
12 5.296107 1 C py 99 5.234109 4 C py
156 4.632011 6 C px 69 4.588940 3 C px
177 -3.541365 7 H s 207 3.534311 10 H s
187 -3.505949 8 H s 43 -3.486175 2 C s
Vector 119 Occ=0.000000D+00 E= 1.489139D+00
MO Center= -3.6D-03, 2.8D-03, -1.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 35.287004 2 C s 126 -35.271300 5 C s
10 -22.399000 1 C s 155 22.403646 6 C s
68 -22.251389 3 C s 97 22.252455 4 C s
69 6.625816 3 C px 156 6.633948 6 C px
35 -6.538414 2 C s 122 6.540782 5 C s
Vector 120 Occ=0.000000D+00 E= 1.500792D+00
MO Center= -5.5D-03, 3.6D-03, 1.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.468101 1 C dyz 115 2.456314 4 C dyz
84 2.181715 3 C dxz 171 2.191396 6 C dxz
46 -1.837429 2 C pz 133 1.837306 5 C pz
42 1.653307 2 C pz 129 -1.653570 5 C pz
57 -1.489691 2 C dyz 144 -1.491371 5 C dyz
Vector 121 Occ=0.000000D+00 E= 1.525245D+00
MO Center= 4.7D-03, -8.7D-04, 2.1D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.545423 4 C s 10 4.511001 1 C s
68 -4.525176 3 C s 155 4.523157 6 C s
187 2.543114 8 H s 197 2.543010 9 H s
177 -2.528718 7 H s 207 -2.528480 10 H s
103 1.891621 4 C py 16 1.874690 1 C py
Vector 122 Occ=0.000000D+00 E= 1.544525D+00
MO Center= -6.6D-03, 3.8D-03, -9.1D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.551671 2 C px 127 6.547500 5 C px
10 4.666878 1 C s 97 -4.614685 4 C s
68 -4.450697 3 C s 155 4.428557 6 C s
128 -3.209453 5 C py 41 -3.189597 2 C py
114 -2.685870 4 C dyy 196 2.684219 9 H s
Vector 123 Occ=0.000000D+00 E= 1.546135D+00
MO Center= 5.5D-02, -2.7D-02, 3.8D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.048563 2 C s 126 -13.044196 5 C s
68 -11.307858 3 C s 97 11.215887 4 C s
155 11.105360 6 C s 10 -11.029001 1 C s
128 -6.255800 5 C py 41 -6.026639 2 C py
12 5.433634 1 C py 99 5.107683 4 C py
Vector 124 Occ=0.000000D+00 E= 1.549578D+00
MO Center= -5.3D-02, 2.9D-02, 6.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -14.634418 5 C px 44 14.530585 2 C px
16 10.016240 1 C py 103 -9.794453 4 C py
45 -7.383191 2 C py 161 7.373318 6 C py
132 7.173436 5 C py 74 -7.028556 3 C py
160 6.994788 6 C px 73 -6.955458 3 C px
Vector 125 Occ=0.000000D+00 E= 1.552985D+00
MO Center= -3.8D-03, 3.7D-03, -6.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.328851 2 C dxz 142 -3.328023 5 C dxz
84 2.463214 3 C dxz 171 -2.452463 6 C dxz
26 2.006751 1 C dxz 113 -1.996403 4 C dxz
57 -1.664878 2 C dyz 144 1.657182 5 C dyz
115 1.574747 4 C dyz 28 -1.564514 1 C dyz
Vector 126 Occ=0.000000D+00 E= 1.631852D+00
MO Center= 2.6D-01, -1.3D-01, 3.4D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.741099 2 C s 126 -19.754633 5 C s
10 -12.087216 1 C s 155 12.098934 6 C s
68 -11.666143 3 C s 97 11.677839 4 C s
99 5.606621 4 C py 69 5.544504 3 C px
156 5.537317 6 C px 12 5.508170 1 C py
Vector 127 Occ=0.000000D+00 E= 1.645911D+00
MO Center= -2.7D-01, 1.4D-01, 7.8D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.660875 6 C dxy 127 3.252483 5 C px
83 3.096713 3 C dxy 40 -2.943179 2 C px
68 2.938984 3 C s 97 -2.913074 4 C s
131 2.142849 5 C px 44 -2.032479 2 C px
27 -1.888118 1 C dyy 41 1.846341 2 C py
Vector 128 Occ=0.000000D+00 E= 1.646094D+00
MO Center= -4.6D-04, 1.5D-03, 8.6D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.602212 2 C s 130 11.585750 5 C s
14 -3.793586 1 C s 159 -3.800889 6 C s
101 -3.778779 4 C s 72 -3.757173 3 C s
10 3.458845 1 C s 68 3.459742 3 C s
97 3.463755 4 C s 155 3.422516 6 C s
Vector 129 Occ=0.000000D+00 E= 1.806013D+00
MO Center= -5.6D-03, 3.9D-03, -1.0D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.061718 7 H s 186 -3.052640 8 H s
196 -3.055106 9 H s 206 -3.063646 10 H s
27 2.889839 1 C dyy 114 2.879757 4 C dyy
43 -2.462540 2 C s 130 -2.463950 5 C s
82 2.392847 3 C dxx 169 2.398644 6 C dxx
Vector 130 Occ=0.000000D+00 E= 1.829245D+00
MO Center= -5.8D-03, 3.8D-05, 2.3D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.670798 1 C dxy 112 3.682750 4 C dxy
176 -3.592927 7 H s 186 3.599223 8 H s
196 3.603477 9 H s 206 -3.598776 10 H s
10 3.350896 1 C s 40 3.343379 2 C px
68 -3.353636 3 C s 82 -3.320813 3 C dxx
Vector 131 Occ=0.000000D+00 E= 1.882648D+00
MO Center= -3.2D-03, 4.0D-03, 1.3D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.775386 1 C s 155 -7.801014 6 C s
68 -7.734189 3 C s 97 7.759619 4 C s
40 7.502065 2 C px 127 -7.509982 5 C px
156 -4.493766 6 C px 69 4.467922 3 C px
128 3.767931 5 C py 41 -3.724774 2 C py
Vector 132 Occ=0.000000D+00 E= 2.080021D+00
MO Center= -7.0D-03, 2.5D-03, 3.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.074653 2 C dxx 140 4.081436 5 C dxx
54 -3.661478 2 C dxy 141 -3.669789 5 C dxy
43 3.496625 2 C s 130 3.493107 5 C s
93 -2.480475 4 C s 6 -2.456879 1 C s
64 -2.469099 3 C s 151 -2.467378 6 C s
Vector 133 Occ=0.000000D+00 E= 2.230999D+00
MO Center= -5.1D-03, 5.5D-03, 3.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.883633 1 C s 64 6.859716 3 C s
93 -6.848218 4 C s 151 -6.871289 6 C s
27 6.657254 1 C dyy 82 6.658633 3 C dxx
169 -6.667922 6 C dxx 114 -6.633516 4 C dyy
176 -5.817605 7 H s 186 -5.814526 8 H s
Vector 134 Occ=0.000000D+00 E= 2.267697D+00
MO Center= -5.0D-03, 3.6D-03, -1.2D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -10.992854 7 H s 186 10.955038 8 H s
196 -10.942987 9 H s 206 10.980216 10 H s
82 -10.868778 3 C dxx 169 -10.909325 6 C dxx
27 10.374370 1 C dyy 114 10.319544 4 C dyy
25 -7.521695 1 C dxy 112 -7.471001 4 C dxy
Vector 135 Occ=0.000000D+00 E= 2.523803D+00
MO Center= -5.0D-03, 3.8D-03, -4.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.288745 2 C s 126 -15.287091 5 C s
10 -10.354111 1 C s 155 10.353978 6 C s
68 -10.178019 3 C s 97 10.177315 4 C s
176 -7.125432 7 H s 206 7.128231 10 H s
186 -7.087848 8 H s 196 7.090428 9 H s
Vector 136 Occ=0.000000D+00 E= 2.629978D+00
MO Center= -2.1D-03, 1.3D-03, 1.2D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.628995 2 C pz 125 0.629303 5 C pz
9 0.622928 1 C pz 67 0.624549 3 C pz
96 0.624987 4 C pz 154 0.623367 6 C pz
34 -0.538198 2 C pz 121 -0.538546 5 C pz
5 -0.532787 1 C pz 63 -0.534166 3 C pz
Vector 137 Occ=0.000000D+00 E= 2.712846D+00
MO Center= 6.9D-03, -1.7D-03, 2.4D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -2.107599 9 H s 176 2.095870 7 H s
186 -2.106220 8 H s 206 2.092742 10 H s
68 -1.629567 3 C s 10 1.613078 1 C s
97 -1.596570 4 C s 155 1.574292 6 C s
69 1.477558 3 C px 156 1.441172 6 C px
Vector 138 Occ=0.000000D+00 E= 2.721959D+00
MO Center= -2.8D-03, 2.7D-03, 2.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.679975 2 C pz 125 -0.680189 5 C pz
9 0.640027 1 C pz 67 0.639692 3 C pz
96 -0.638824 4 C pz 154 -0.639377 6 C pz
34 -0.565625 2 C pz 121 0.565758 5 C pz
5 -0.523104 1 C pz 63 -0.523929 3 C pz
Vector 139 Occ=0.000000D+00 E= 2.754360D+00
MO Center= -7.8D-03, 4.6D-03, 2.3D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.995435 2 C pz 125 0.994983 5 C pz
34 -0.750248 2 C pz 121 -0.749883 5 C pz
42 -0.515280 2 C pz 129 -0.515287 5 C pz
9 -0.489914 1 C pz 154 -0.490230 6 C pz
67 -0.486021 3 C pz 96 -0.486416 4 C pz
Vector 140 Occ=0.000000D+00 E= 2.808091D+00
MO Center= -1.8D-03, 1.8D-03, 6.7D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.855401 1 C pz 67 -0.857251 3 C pz
96 -0.857602 4 C pz 154 0.855577 6 C pz
5 -0.627800 1 C pz 63 0.628843 3 C pz
92 0.629079 4 C pz 150 -0.627916 6 C pz
55 0.621580 2 C dxz 142 0.621430 5 C dxz
Vector 141 Occ=0.000000D+00 E= 2.809132D+00
MO Center= -1.5D-02, 6.4D-03, 1.9D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.021023 2 C s 126 1.986257 5 C s
176 -1.762712 7 H s 186 -1.742293 8 H s
206 -1.749702 10 H s 196 -1.730861 9 H s
43 -1.688147 2 C s 130 -1.685031 5 C s
12 1.317136 1 C py 69 1.294809 3 C px
Vector 142 Occ=0.000000D+00 E= 2.996418D+00
MO Center= 7.0D-02, -3.5D-02, 1.2D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.741421 3 C s 97 1.744194 4 C s
10 -1.403757 1 C s 155 -1.409219 6 C s
170 -1.009205 6 C dxy 83 0.980099 3 C dxy
112 0.894611 4 C dxy 25 -0.874384 1 C dxy
93 -0.746048 4 C s 64 -0.741028 3 C s
Vector 143 Occ=0.000000D+00 E= 3.017885D+00
MO Center= -8.0D-02, 4.1D-02, -1.5D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.070304 2 C s 126 6.064469 5 C s
10 -2.912193 1 C s 155 -2.920194 6 C s
68 -2.751190 3 C s 97 -2.754633 4 C s
12 2.513940 1 C py 156 -2.506720 6 C px
69 2.461443 3 C px 99 -2.445317 4 C py
Vector 144 Occ=0.000000D+00 E= 3.123557D+00
MO Center= 9.0D-03, -4.7D-03, 1.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.676010 2 C dxz 142 -1.666740 5 C dxz
84 1.186872 3 C dxz 171 -1.178646 6 C dxz
67 -1.134703 3 C pz 9 1.124379 1 C pz
96 1.128874 4 C pz 154 -1.118766 6 C pz
115 0.973102 4 C dyz 28 -0.948676 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.129702D+00
MO Center= -2.5D-02, 1.3D-02, 1.0D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.834227 6 C dxz 78 0.823172 3 C dxz
22 -0.745910 1 C dyz 109 -0.719047 4 C dyz
142 0.581496 5 C dxz 55 0.539552 2 C dxz
49 -0.451797 2 C dxz 136 -0.441556 5 C dxz
107 0.412099 4 C dxz 28 0.400610 1 C dyz
Vector 146 Occ=0.000000D+00 E= 3.148952D+00
MO Center= -3.0D-04, 1.4D-03, -9.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.290928 2 C s 130 4.288493 5 C s
141 1.780193 5 C dxy 14 -1.770874 1 C s
54 1.766953 2 C dxy 159 -1.768925 6 C s
72 -1.755000 3 C s 101 -1.761784 4 C s
83 1.500908 3 C dxy 170 1.502366 6 C dxy
Vector 147 Occ=0.000000D+00 E= 3.163556D+00
MO Center= -4.2D-02, 2.2D-02, 4.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 2.054224 8 H s 196 2.052469 9 H s
176 2.038711 7 H s 206 2.030125 10 H s
53 1.633433 2 C dxx 140 1.614981 5 C dxx
35 1.539570 2 C s 122 1.534763 5 C s
39 -1.321871 2 C s 126 -1.301345 5 C s
Vector 148 Occ=0.000000D+00 E= 3.163962D+00
MO Center= -1.3D-02, 7.1D-03, -4.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.260961 2 C pz 125 -1.260653 5 C pz
28 0.877012 1 C dyz 115 0.855630 4 C dyz
171 0.855318 6 C dxz 84 0.837474 3 C dxz
34 -0.767522 2 C pz 121 0.767489 5 C pz
9 -0.667946 1 C pz 154 0.668196 6 C pz
Vector 149 Occ=0.000000D+00 E= 3.192078D+00
MO Center= -9.0D-02, 4.6D-02, 1.1D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.738863 6 C dyz 22 0.729958 1 C dyz
51 0.691024 2 C dyz 109 -0.684746 4 C dyz
138 -0.664127 5 C dyz 80 0.629616 3 C dyz
28 -0.487535 1 C dyz 115 0.439888 4 C dyz
78 0.383267 3 C dxz 173 0.378247 6 C dyz
Vector 150 Occ=0.000000D+00 E= 3.212229D+00
MO Center= 3.2D-02, -1.8D-02, -3.1D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.240299 6 C s 97 -1.230976 4 C s
10 1.156718 1 C s 68 -1.139824 3 C s
123 0.951153 5 C px 36 0.930955 2 C px
156 0.850716 6 C px 40 0.775385 2 C px
69 0.748310 3 C px 127 0.748150 5 C px
Vector 151 Occ=0.000000D+00 E= 3.219413D+00
MO Center= 9.8D-02, -4.7D-02, 3.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.948772 3 C dyz 55 0.864062 2 C dxz
167 -0.868110 6 C dyz 142 0.842272 5 C dxz
107 0.753688 4 C dxz 20 0.714768 1 C dxz
109 0.576548 4 C dyz 115 -0.499563 4 C dyz
22 0.493653 1 C dyz 28 -0.452556 1 C dyz
Vector 152 Occ=0.000000D+00 E= 3.226459D+00
MO Center= 7.5D-02, -3.5D-02, -1.7D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.276104 3 C s 97 -4.252859 4 C s
10 -3.395730 1 C s 155 3.370630 6 C s
186 3.273084 8 H s 196 -3.277491 9 H s
99 -3.161903 4 C py 69 -3.105177 3 C px
176 -2.920507 7 H s 206 2.927346 10 H s
Vector 153 Occ=0.000000D+00 E= 3.254125D+00
MO Center= -7.7D-02, 4.0D-02, 6.6D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 26.135254 2 C s 126 -26.133333 5 C s
10 -14.920693 1 C s 155 14.925121 6 C s
68 -14.508552 3 C s 97 14.514006 4 C s
156 8.388907 6 C px 12 8.153584 1 C py
69 8.160500 3 C px 99 7.940286 4 C py
Vector 154 Occ=0.000000D+00 E= 3.268820D+00
MO Center= 7.0D-04, 8.9D-04, 5.6D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -0.786553 4 C dxz 20 0.781225 1 C dxz
171 0.706360 6 C dxz 84 -0.696984 3 C dxz
49 -0.693187 2 C dxz 136 0.692474 5 C dxz
78 0.652971 3 C dxz 165 -0.649392 6 C dxz
55 0.626482 2 C dxz 142 -0.627370 5 C dxz
Vector 155 Occ=0.000000D+00 E= 3.342431D+00
MO Center= 9.7D-03, -3.0D-03, 1.8D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.629800 3 C s 6 1.610195 1 C s
93 1.611890 4 C s 151 1.591403 6 C s
53 -1.131352 2 C dxx 140 -1.123078 5 C dxx
10 -1.093694 1 C s 68 -1.076090 3 C s
155 -1.004329 6 C s 97 -0.991629 4 C s
Vector 156 Occ=0.000000D+00 E= 3.382540D+00
MO Center= -2.1D-02, 8.8D-03, 8.4D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.943791 2 C px 127 3.902651 5 C px
68 -3.839909 3 C s 10 3.816318 1 C s
97 -3.724600 4 C s 155 3.736239 6 C s
41 -1.972148 2 C py 128 -1.945106 5 C py
11 1.738713 1 C px 98 1.726670 4 C px
Vector 157 Occ=0.000000D+00 E= 3.389978D+00
MO Center= 6.3D-03, -4.2D-03, -4.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.093383 2 C dyz 138 1.094490 5 C dyz
57 -0.865771 2 C dyz 144 -0.864361 5 C dyz
136 0.548065 5 C dxz 49 0.543613 2 C dxz
115 -0.521913 4 C dyz 84 -0.515487 3 C dxz
171 -0.508271 6 C dxz 28 -0.504948 1 C dyz
Vector 158 Occ=0.000000D+00 E= 3.398813D+00
MO Center= -1.3D-02, 7.3D-03, 1.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.852940 6 C s 68 -3.825403 3 C s
10 3.791101 1 C s 97 -3.783076 4 C s
40 3.316751 2 C px 127 3.312632 5 C px
128 -1.663941 5 C py 41 -1.650148 2 C py
156 1.567364 6 C px 69 1.549112 3 C px
Vector 159 Occ=0.000000D+00 E= 3.401322D+00
MO Center= 1.3D-02, -5.7D-03, 6.7D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.241552 3 C s 97 -10.253595 4 C s
10 10.091287 1 C s 155 -10.070505 6 C s
39 -6.866461 2 C s 126 6.859889 5 C s
99 -4.779536 4 C py 12 -4.704759 1 C py
69 -4.200249 3 C px 156 -4.112867 6 C px
Vector 160 Occ=0.000000D+00 E= 3.412187D+00
MO Center= -1.1D-02, 1.0D-02, 6.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.350681 1 C s 155 -6.381225 6 C s
97 6.122720 4 C s 68 -6.092221 3 C s
12 -3.134545 1 C py 156 -3.123479 6 C px
69 3.021145 3 C px 99 3.016249 4 C py
127 -2.699751 5 C px 40 2.682909 2 C px
Vector 161 Occ=0.000000D+00 E= 3.423420D+00
MO Center= -3.7D-03, 3.4D-03, 7.4D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.848398 1 C dxz 107 -0.849868 4 C dxz
80 0.698585 3 C dyz 167 -0.696502 6 C dyz
51 -0.666971 2 C dyz 138 0.656722 5 C dyz
42 0.576728 2 C pz 129 0.577515 5 C pz
26 -0.562312 1 C dxz 113 0.558664 4 C dxz
Vector 162 Occ=0.000000D+00 E= 3.464187D+00
MO Center= 7.9D-05, 1.4D-03, 1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.842290 2 C dyz 138 -0.844771 5 C dyz
84 0.794449 3 C dxz 171 -0.792488 6 C dxz
78 -0.703044 3 C dxz 165 0.701548 6 C dxz
28 0.686410 1 C dyz 115 -0.689432 4 C dyz
57 -0.659333 2 C dyz 144 0.660702 5 C dyz
Vector 163 Occ=0.000000D+00 E= 3.479039D+00
MO Center= -1.4D-02, 7.7D-03, 3.9D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.841997 3 C s 97 6.849173 4 C s
10 6.774806 1 C s 155 -6.781700 6 C s
12 -3.847510 1 C py 99 3.866622 4 C py
69 3.679330 3 C px 156 -3.663973 6 C px
127 -3.326954 5 C px 40 3.299363 2 C px
Vector 164 Occ=0.000000D+00 E= 3.499875D+00
MO Center= 5.8D-01, -2.9D-01, 3.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.151405 3 C dyz 86 -1.135187 3 C dyz
115 -0.991342 4 C dyz 109 0.942190 4 C dyz
107 0.731228 4 C dxz 28 0.719586 1 C dyz
171 0.694317 6 C dxz 113 -0.673767 4 C dxz
22 -0.639848 1 C dyz 165 -0.639591 6 C dxz
Vector 165 Occ=0.000000D+00 E= 3.503678D+00
MO Center= -5.9D-01, 3.0D-01, -5.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.216011 6 C dyz 173 -1.149523 6 C dyz
20 0.988969 1 C dxz 26 -0.915948 1 C dxz
22 0.709479 1 C dyz 28 -0.696173 1 C dyz
107 0.689226 4 C dxz 113 -0.635950 4 C dxz
84 0.591317 3 C dxz 78 -0.562051 3 C dxz
Vector 166 Occ=0.000000D+00 E= 3.526518D+00
MO Center= 2.5D-02, -1.1D-02, 3.1D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.545057 2 C s 126 -14.519992 5 C s
68 -12.361955 3 C s 97 12.350838 4 C s
10 -12.100868 1 C s 155 12.083870 6 C s
12 4.663040 1 C py 69 4.620779 3 C px
99 4.610015 4 C py 156 4.514009 6 C px
Vector 167 Occ=0.000000D+00 E= 3.559460D+00
MO Center= -2.1D-02, 1.2D-02, -1.2D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.530591 2 C px 127 -5.339711 5 C px
10 5.019548 1 C s 155 -5.014597 6 C s
25 -4.502655 1 C dxy 112 -4.484207 4 C dxy
82 -4.432648 3 C dxx 169 -4.218850 6 C dxx
186 4.131589 8 H s 196 -4.130176 9 H s
Vector 168 Occ=0.000000D+00 E= 3.583354D+00
MO Center= 2.1D-03, -1.9D-03, 2.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.135802 5 C s 39 4.003979 2 C s
43 -2.447798 2 C s 130 -2.438974 5 C s
155 -1.969697 6 C s 97 -1.954803 4 C s
10 -1.858503 1 C s 68 -1.856710 3 C s
122 -1.658602 5 C s 35 -1.649073 2 C s
Vector 169 Occ=0.000000D+00 E= 3.618172D+00
MO Center= -2.6D-02, 1.3D-02, -1.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.490843 1 C dyz 115 1.464461 4 C dyz
171 1.460867 6 C dxz 84 1.433814 3 C dxz
42 1.370378 2 C pz 129 -1.370346 5 C pz
144 -1.016007 5 C dyz 57 -1.001463 2 C dyz
13 -0.954055 1 C pz 158 0.953856 6 C pz
Vector 170 Occ=0.000000D+00 E= 3.632640D+00
MO Center= 2.4D-03, -1.8D-03, 2.9D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.467165 2 C dxz 142 1.469413 5 C dxz
49 -1.175677 2 C dxz 136 -1.176674 5 C dxz
57 -0.731930 2 C dyz 144 -0.734132 5 C dyz
113 0.628661 4 C dxz 26 0.618275 1 C dxz
51 0.586032 2 C dyz 138 0.588320 5 C dyz
Vector 171 Occ=0.000000D+00 E= 3.660534D+00
MO Center= -8.2D-03, 4.6D-03, 2.3D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.733115 2 C s 126 -6.732744 5 C s
27 -3.931671 1 C dyy 114 3.844331 4 C dyy
169 3.519309 6 C dxx 6 -3.423529 1 C s
82 -3.425631 3 C dxx 151 3.425487 6 C s
64 -3.348206 3 C s 93 3.349645 4 C s
Vector 172 Occ=0.000000D+00 E= 3.693824D+00
MO Center= 1.6D-03, 1.2D-03, 3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.999761 2 C dxz 142 -2.001285 5 C dxz
49 -1.153605 2 C dxz 136 1.154657 5 C dxz
57 -1.003782 2 C dyz 144 0.992880 5 C dyz
26 0.980895 1 C dxz 113 -0.982187 4 C dxz
84 0.893919 3 C dxz 171 -0.873571 6 C dxz
Vector 173 Occ=0.000000D+00 E= 3.705942D+00
MO Center= -6.0D-03, -2.7D-03, 1.9D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.356987 2 C s 130 5.343325 5 C s
53 4.048623 2 C dxx 140 4.051300 5 C dxx
54 -3.591131 2 C dxy 141 -3.600172 5 C dxy
93 -2.866131 4 C s 64 -2.841332 3 C s
151 -2.849280 6 C s 6 -2.821228 1 C s
Vector 174 Occ=0.000000D+00 E= 3.717394D+00
MO Center= -3.8D-02, 2.7D-02, 8.3D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.420573 2 C s 126 -11.443207 5 C s
10 -7.515136 1 C s 155 7.509095 6 C s
68 -7.275501 3 C s 97 7.262387 4 C s
169 -5.690472 6 C dxx 82 5.420342 3 C dxx
176 -5.209807 7 H s 206 5.197774 10 H s
Vector 175 Occ=0.000000D+00 E= 3.740841D+00
MO Center= -7.2D-03, -9.9D-03, 1.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -2.075284 4 C dxy 169 -1.949097 6 C dxx
206 1.950475 10 H s 25 1.939284 1 C dxy
196 -1.948807 9 H s 176 1.791591 7 H s
141 -1.754863 5 C dxy 186 -1.750878 8 H s
82 1.723856 3 C dxx 54 1.687572 2 C dxy
Vector 176 Occ=0.000000D+00 E= 3.761054D+00
MO Center= 2.1D-02, 6.1D-03, -2.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.184890 3 C s 97 8.138542 4 C s
10 7.855389 1 C s 155 -7.810405 6 C s
82 5.520814 3 C dxx 114 -5.466202 4 C dyy
27 -5.322485 1 C dyy 169 5.202734 6 C dxx
186 -4.850298 8 H s 196 4.769280 9 H s
Vector 177 Occ=0.000000D+00 E= 3.899795D+00
MO Center= 3.3D-03, -8.5D-04, 4.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.280925 2 C s 126 -6.282249 5 C s
141 4.951064 5 C dxy 54 -4.918874 2 C dxy
170 -4.464370 6 C dxy 83 4.440790 3 C dxy
53 4.380763 2 C dxx 140 -4.350610 5 C dxx
176 -3.826150 7 H s 186 -3.816244 8 H s
Vector 178 Occ=0.000000D+00 E= 3.944497D+00
MO Center= -8.9D-02, 4.4D-02, 2.2D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.582164 7 H pz 211 0.582617 10 H pz
191 -0.554661 8 H pz 201 -0.555074 9 H pz
171 -0.482074 6 C dxz 184 -0.473852 7 H pz
214 -0.474121 10 H pz 84 -0.463411 3 C dxz
165 0.463297 6 C dxz 39 -0.454202 2 C s
Vector 179 Occ=0.000000D+00 E= 3.966589D+00
MO Center= 7.5D-02, -3.7D-02, 4.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.585052 8 H pz 201 0.585971 9 H pz
181 0.560861 7 H pz 211 0.560450 10 H pz
194 -0.517646 8 H pz 204 -0.518762 9 H pz
184 -0.497060 7 H pz 206 -0.495871 10 H s
214 -0.496681 10 H pz 27 -0.490331 1 C dyy
Vector 180 Occ=0.000000D+00 E= 3.971129D+00
MO Center= -5.4D-03, -5.1D-03, -1.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 5.539389 8 H s 196 -5.541847 9 H s
114 5.483037 4 C dyy 176 -5.484847 7 H s
206 5.487501 10 H s 27 5.453076 1 C dyy
82 -4.827315 3 C dxx 169 -4.780856 6 C dxx
6 3.769465 1 C s 64 -3.757854 3 C s
Vector 181 Occ=0.000000D+00 E= 3.982867D+00
MO Center= -1.5D-02, 9.2D-03, 5.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.615562 3 C dxz 171 -0.618033 6 C dxz
181 -0.580332 7 H pz 211 0.580144 10 H pz
191 0.576826 8 H pz 201 -0.576502 9 H pz
28 -0.554586 1 C dyz 115 0.552380 4 C dyz
184 0.539238 7 H pz 214 -0.539186 10 H pz
Vector 182 Occ=0.000000D+00 E= 3.984838D+00
MO Center= 3.0D-03, 7.8D-03, 2.9D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.374211 3 C s 10 4.348603 1 C s
97 -4.328530 4 C s 155 4.307608 6 C s
40 2.717645 2 C px 127 2.648698 5 C px
41 -1.351361 2 C py 128 -1.327728 5 C py
11 1.287335 1 C px 98 1.273470 4 C px
Vector 183 Occ=0.000000D+00 E= 4.007729D+00
MO Center= 6.8D-03, -1.8D-03, 5.0D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.611332 8 H pz 201 -0.611063 9 H pz
181 0.607851 7 H pz 211 -0.607612 10 H pz
194 -0.566032 8 H pz 204 0.565760 9 H pz
184 -0.562856 7 H pz 214 0.562611 10 H pz
13 0.433221 1 C pz 71 0.433340 3 C pz
Vector 184 Occ=0.000000D+00 E= 4.032015D+00
MO Center= 9.1D-02, -4.5D-02, -1.3D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.801794 8 H s 196 3.805725 9 H s
176 3.411382 7 H s 206 3.420821 10 H s
114 -2.941172 4 C dyy 82 -2.908268 3 C dxx
27 -2.722530 1 C dyy 39 -2.724131 2 C s
126 -2.722189 5 C s 169 -2.725009 6 C dxx
Vector 185 Occ=0.000000D+00 E= 4.044934D+00
MO Center= -9.9D-02, 5.2D-02, -3.5D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.926803 7 H s 206 2.921900 10 H s
186 -2.383567 8 H s 196 -2.373933 9 H s
27 -1.664803 1 C dyy 152 1.636845 6 C px
8 -1.586899 1 C py 169 -1.544739 6 C dxx
65 1.411387 3 C px 95 -1.343819 4 C py
Vector 186 Occ=0.000000D+00 E= 4.088819D+00
MO Center= -6.7D-03, 5.7D-03, 3.6D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.497309 1 C s 155 2.498199 6 C s
68 2.484255 3 C s 97 2.488057 4 C s
39 -2.059072 2 C s 43 2.051502 2 C s
126 -2.050700 5 C s 130 2.046260 5 C s
53 1.582199 2 C dxx 140 1.588975 5 C dxx
Vector 187 Occ=0.000000D+00 E= 4.182836D+00
MO Center= -2.7D-02, 1.3D-02, 3.5D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.910537 6 C py 70 1.854937 3 C py
141 1.453386 5 C dxy 11 1.443751 1 C px
54 -1.438731 2 C dxy 98 1.361253 4 C px
99 1.275203 4 C py 41 -1.267058 2 C py
12 1.259424 1 C py 53 1.258509 2 C dxx
Vector 188 Occ=0.000000D+00 E= 4.194859D+00
MO Center= 5.2D-02, -2.8D-02, 3.1D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.148457 2 C px 127 -9.145365 5 C px
68 -8.477624 3 C s 97 8.483875 4 C s
10 8.242464 1 C s 155 -8.250567 6 C s
98 -4.780331 4 C px 11 4.716284 1 C px
41 -4.556812 2 C py 128 4.572432 5 C py
Vector 189 Occ=0.000000D+00 E= 4.212028D+00
MO Center= -3.3D-02, 1.7D-02, 3.1D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.238173 2 C s 126 -7.234902 5 C s
169 -5.515864 6 C dxx 176 -5.411888 7 H s
206 5.406688 10 H s 82 5.360211 3 C dxx
27 5.307213 1 C dyy 186 -5.260355 8 H s
196 5.256345 9 H s 114 -5.147964 4 C dyy
Vector 190 Occ=0.000000D+00 E= 4.257340D+00
MO Center= -9.1D-03, 5.5D-03, 1.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.857669 6 C dxx 82 -1.832785 3 C dxx
36 1.746356 2 C px 123 1.743958 5 C px
206 -1.488968 10 H s 176 -1.478019 7 H s
196 1.479784 9 H s 186 1.469025 8 H s
27 1.448622 1 C dyy 114 -1.447642 4 C dyy
Vector 191 Occ=0.000000D+00 E= 4.452075D+00
MO Center= 8.3D-02, -4.1D-02, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.194232 2 C s 126 -5.195675 5 C s
68 -3.674635 3 C s 97 3.676755 4 C s
10 -3.413574 1 C s 155 3.416620 6 C s
186 2.201152 8 H s 196 -2.206420 9 H s
176 2.012632 7 H s 206 -2.017772 10 H s
Vector 192 Occ=0.000000D+00 E= 4.502598D+00
MO Center= -9.5D-02, 4.8D-02, 2.3D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.453394 2 C px 131 -3.411308 5 C px
10 3.203552 1 C s 155 -3.208590 6 C s
68 -2.910552 3 C s 97 2.914183 4 C s
103 -2.097028 4 C py 16 2.084946 1 C py
176 -1.998462 7 H s 206 2.004569 10 H s
Vector 193 Occ=0.000000D+00 E= 4.637847D+00
MO Center= -2.7D-03, 2.3D-03, 1.3D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.350835 2 C s 130 4.348735 5 C s
10 1.999908 1 C s 155 1.993846 6 C s
68 1.975602 3 C s 97 1.972120 4 C s
39 -1.798184 2 C s 126 -1.793899 5 C s
176 -1.784248 7 H s 186 -1.777406 8 H s
Vector 194 Occ=0.000000D+00 E= 4.832652D+00
MO Center= 2.3D-02, -1.1D-02, 1.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.372000 2 C px 131 -3.363031 5 C px
36 -2.892375 2 C px 123 2.866886 5 C px
169 2.696732 6 C dxx 25 2.613119 1 C dxy
82 2.587017 3 C dxx 112 2.537663 4 C dxy
103 -2.233790 4 C py 16 2.214454 1 C py
Vector 195 Occ=0.000000D+00 E= 4.912305D+00
MO Center= -1.1D-01, 5.8D-02, 2.2D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.754137 3 C s 97 -2.739918 4 C s
10 2.678194 1 C s 155 2.661874 6 C s
40 2.495494 2 C px 127 2.489228 5 C px
169 1.282480 6 C dxx 41 -1.250942 2 C py
36 1.232135 2 C px 123 1.233115 5 C px
Vector 196 Occ=0.000000D+00 E= 4.933979D+00
MO Center= 1.1D-01, -5.3D-02, 4.0D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.578453 5 C dxx 53 2.552736 2 C dxx
54 -2.063513 2 C dxy 141 -2.021880 5 C dxy
35 1.990403 2 C s 122 1.992625 5 C s
64 -1.647693 3 C s 93 -1.649750 4 C s
6 -1.614428 1 C s 151 -1.616591 6 C s
Vector 197 Occ=0.000000D+00 E= 4.996843D+00
MO Center= 3.4D-02, -1.5D-02, 2.0D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -3.663711 4 C dyy 27 3.364139 1 C dyy
82 3.174588 3 C dxx 186 -3.123977 8 H s
196 3.123046 9 H s 176 -2.850321 7 H s
206 2.848179 10 H s 169 -2.824228 6 C dxx
83 2.644191 3 C dxy 170 -2.513135 6 C dxy
Vector 198 Occ=0.000000D+00 E= 5.030111D+00
MO Center= -8.2D-02, 4.0D-02, 2.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.160073 2 C px 127 -4.148287 5 C px
169 -3.876272 6 C dxx 27 3.733484 1 C dyy
82 -3.649064 3 C dxx 114 3.469785 4 C dyy
176 -2.947098 7 H s 206 2.944737 10 H s
186 2.732758 8 H s 196 -2.731035 9 H s
Vector 199 Occ=0.000000D+00 E= 5.103345D+00
MO Center= 4.0D-03, -8.5D-05, 1.9D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.981101 2 C dxx 140 -3.967041 5 C dxx
54 -3.890060 2 C dxy 141 3.894856 5 C dxy
6 -2.377707 1 C s 64 -2.384336 3 C s
93 2.377681 4 C s 151 2.371659 6 C s
35 2.121977 2 C s 122 -2.116436 5 C s
Vector 200 Occ=0.000000D+00 E= 8.481281D+00
MO Center= -2.0D-02, 1.1D-02, 1.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.259769 1 C s 151 3.258145 6 C s
64 3.202114 3 C s 93 3.200524 4 C s
35 3.098853 2 C s 122 3.098156 5 C s
39 1.993916 2 C s 126 1.992546 5 C s
43 -1.870209 2 C s 130 -1.869586 5 C s
Vector 201 Occ=0.000000D+00 E= 8.708301D+00
MO Center= 1.2D-03, 5.4D-04, 3.8D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.559032 3 C s 93 -3.546412 4 C s
6 3.520211 1 C s 151 3.529782 6 C s
10 2.869898 1 C s 68 -2.863521 3 C s
155 2.875834 6 C s 97 -2.859536 4 C s
21 -1.622527 1 C dyy 79 1.628553 3 C dyy
Vector 202 Occ=0.000000D+00 E= 8.713053D+00
MO Center= 8.9D-03, -4.0D-03, 1.8D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.561605 2 C s 126 -4.560052 5 C s
35 3.902520 2 C s 122 -3.902330 5 C s
93 -2.316972 4 C s 64 2.297776 3 C s
6 2.263617 1 C s 151 -2.247351 6 C s
52 -1.882043 2 C dzz 139 1.881870 5 C dzz
Vector 203 Occ=0.000000D+00 E= 8.901642D+00
MO Center= 3.1D-02, -1.5D-02, 7.4D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.674584 3 C s 97 4.674851 4 C s
10 4.472336 1 C s 155 -4.471790 6 C s
44 3.718729 2 C px 131 -3.719906 5 C px
64 -3.097771 3 C s 93 3.098525 4 C s
6 3.012233 1 C s 151 -3.012339 6 C s
Vector 204 Occ=0.000000D+00 E= 8.962889D+00
MO Center= -5.3D-02, 2.5D-02, 8.4D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.719038 2 C s 126 -6.729799 5 C s
10 -5.253336 1 C s 155 5.260044 6 C s
68 -5.025266 3 C s 97 5.031365 4 C s
6 -2.800648 1 C s 151 2.805247 6 C s
64 -2.654473 3 C s 93 2.658561 4 C s
Vector 205 Occ=0.000000D+00 E= 9.027064D+00
MO Center= 7.9D-03, -1.5D-03, 1.5D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.843297 2 C s 130 5.842733 5 C s
39 -5.130111 2 C s 126 -5.116873 5 C s
35 -3.663830 2 C s 122 -3.659881 5 C s
68 2.993063 3 C s 97 2.981372 4 C s
10 2.939185 1 C s 155 2.928697 6 C s
Vector 206 Occ=0.000000D+00 E= 3.425174D+01
MO Center= -7.1D-03, 3.9D-03, 1.9D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.611755 2 C s 130 4.611398 5 C s
39 -3.984358 2 C s 126 -3.980074 5 C s
35 -3.161621 2 C s 122 -3.162790 5 C s
31 2.538095 2 C s 118 2.538418 5 C s
6 -2.431342 1 C s 151 -2.432249 6 C s
Vector 207 Occ=0.000000D+00 E= 3.478688D+01
MO Center= -1.9D-03, 2.2D-03, 3.4D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.163249 1 C s 64 -3.175526 3 C s
93 -3.174914 4 C s 151 3.162212 6 C s
10 3.142322 1 C s 68 -3.146242 3 C s
97 -3.147459 4 C s 155 3.144015 6 C s
2 -2.241740 1 C s 60 2.245707 3 C s
Vector 208 Occ=0.000000D+00 E= 3.594860D+01
MO Center= 8.8D-03, -3.4D-03, 1.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.631824 2 C s 122 -3.630222 5 C s
39 3.437136 2 C s 126 -3.434712 5 C s
31 -2.484403 2 C s 118 2.483073 5 C s
68 2.370873 3 C s 97 -2.371995 4 C s
10 2.332034 1 C s 155 -2.333872 6 C s
Vector 209 Occ=0.000000D+00 E= 3.644925D+01
MO Center= -3.7D-03, 4.6D-04, 1.4D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.573217 2 C s 130 -5.572901 5 C s
39 5.341464 2 C s 126 5.355995 5 C s
97 -3.676366 4 C s 10 -3.647884 1 C s
68 -3.657204 3 C s 155 -3.649199 6 C s
6 -3.219541 1 C s 64 -3.218348 3 C s
Vector 210 Occ=0.000000D+00 E= 3.648172D+01
MO Center= -1.0D-02, 5.7D-03, 2.5D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.709949 1 C s 155 -4.715946 6 C s
68 -4.684447 3 C s 97 4.676370 4 C s
44 3.848919 2 C px 131 -3.843296 5 C px
6 3.736716 1 C s 64 -3.733084 3 C s
93 3.727313 4 C s 151 -3.743596 6 C s
Vector 211 Occ=0.000000D+00 E= 3.719839D+01
MO Center= -9.9D-03, 7.8D-03, 1.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.682823 2 C s 126 -6.670158 5 C s
10 -4.280593 1 C s 155 4.271757 6 C s
68 -4.241466 3 C s 97 4.232069 4 C s
6 -3.763765 1 C s 151 3.752168 6 C s
64 -3.730161 3 C s 93 3.718508 4 C s
center of mass
--------------
x = -0.00748915 y = 0.00526984 z = 0.00024382
moments of inertia (a.u.)
------------------
218.936766112970 89.532613382461 0.329004208270
89.532613382461 353.653872481576 1.265858778201
0.329004208270 1.265858778201 572.564914198548
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 -0.003075 0.148937 0.148937 -0.300949
1 0 1 0 0.002325 -0.104887 -0.104887 0.212099
1 0 0 1 0.000372 -0.005315 -0.005315 0.011001
2 2 0 0 -22.604805 -114.664037 -114.664037 206.723269
2 1 1 0 -1.126660 25.465892 25.465892 -52.058445
2 1 0 1 -0.006139 0.091775 0.091775 -0.189689
2 0 2 0 -24.299454 -76.346260 -76.346260 128.393066
2 0 1 1 -0.022191 0.356180 0.356180 -0.734551
2 0 0 2 -28.468286 -14.238102 -14.238102 0.007918
Line search:
step= 1.00 grad=-1.5D-04 hess= 4.6D-05 energy= -230.886699 mode=downhill
new step= 1.66 predicted energy= -230.886719
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.92300279 1.27140444 -0.00461361
2 C 6.0000 0.34651439 0.70574419 -0.00569187
3 C 6.0000 1.56150079 0.03080415 -0.00585328
4 C 6.0000 0.91500080 -1.26503258 0.00791707
5 C 6.0000 -0.35485312 -0.69996796 0.00617912
6 C 6.0000 -1.56998901 -0.02536297 0.00290379
7 H 1.0000 -1.29615472 2.28964789 -0.00289887
8 H 1.0000 2.59944716 0.34450277 -0.01591313
9 H 1.0000 1.28841231 -2.28307742 0.01972499
10 H 1.0000 -2.60785833 -0.33950001 0.00075579
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 190.3903046853
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3120450716 0.2213036369 0.0126915640
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.99434E-07
Largest S eigenvalue : 8.41145E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.99D-07 1.92D-06 8.41D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1140.3
Time prior to 1st pass: 1140.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230738
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.8866941493 -4.21D+02 7.85D-05 1.43D-04 1160.6
d= 0,ls=0.0,diis 2 -230.8867166388 -2.25D-05 2.55D-05 1.11D-05 1180.9
d= 0,ls=0.0,diis 3 -230.8867108977 5.74D-06 1.83D-05 5.29D-05 1201.2
d= 0,ls=0.0,diis 4 -230.8867181141 -7.22D-06 3.96D-06 1.30D-06 1221.5
d= 0,ls=0.0,diis 5 -230.8867183161 -2.02D-07 1.29D-06 1.66D-07 1241.8
Total DFT energy = -230.886718316059
One electron energy = -686.258945860118
Coulomb energy = 298.943512975408
Exchange-Corr. energy = -33.961590116620
Nuclear repulsion energy = 190.390304685271
Numeric. integr. density = 40.000017036566
Total iterative time = 101.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.021270D+01
MO Center= -1.1D+00, 5.8D-01, -9.3D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.398018 1 C s 146 0.374938 6 C s
2 0.318996 1 C s 147 0.300522 6 C s
88 0.102285 4 C s 59 0.099541 3 C s
89 0.081782 4 C s 60 0.079583 3 C s
6 0.032154 1 C s 10 0.030471 1 C s
Vector 2 Occ=2.000000D+00 E=-1.021263D+01
MO Center= 1.1D+00, -5.6D-01, 1.1D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.393923 4 C s 59 0.379237 3 C s
89 0.315828 4 C s 60 0.304073 3 C s
1 -0.104776 1 C s 146 -0.096925 6 C s
2 -0.084199 1 C s 147 -0.077916 6 C s
93 0.029045 4 C s 97 0.029154 4 C s
Vector 3 Occ=2.000000D+00 E=-1.021234D+01
MO Center= -1.2D+00, 5.7D-01, -6.1D-04, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -0.408928 6 C s 1 0.384665 1 C s
147 -0.327339 6 C s 2 0.307886 1 C s
59 0.048377 3 C s 88 -0.044881 4 C s
60 0.038697 3 C s 151 -0.038644 6 C s
155 -0.038267 6 C s 6 0.036831 1 C s
Vector 4 Occ=2.000000D+00 E=-1.021227D+01
MO Center= 1.2D+00, -5.8D-01, 7.6D-04, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.404217 3 C s 88 -0.389626 4 C s
60 0.323567 3 C s 89 -0.311872 4 C s
146 0.047598 6 C s 1 -0.045808 1 C s
68 0.038211 3 C s 147 0.038132 6 C s
64 0.037705 3 C s 97 -0.037112 4 C s
Vector 5 Occ=2.000000D+00 E=-1.019022D+01
MO Center= 1.5D-02, 4.1D-02, -8.2D-05, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.410319 2 C s 117 0.388381 5 C s
31 0.329047 2 C s 118 0.311490 5 C s
43 -0.049851 2 C s 130 -0.049134 5 C s
39 0.045641 2 C s 126 0.043705 5 C s
Vector 6 Occ=2.000000D+00 E=-1.019008D+01
MO Center= -2.3D-02, -3.6D-02, 5.7D-04, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.410434 5 C s 30 0.388503 2 C s
118 -0.328485 5 C s 31 0.310897 2 C s
126 -0.036327 5 C s 39 0.033871 2 C s
122 -0.032646 5 C s 35 0.031331 2 C s
Vector 7 Occ=2.000000D+00 E=-9.283252D-01
MO Center= -2.8D-03, 2.3D-03, 1.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.248183 2 C s 122 0.248159 5 C s
6 0.177563 1 C s 64 0.177989 3 C s
93 0.177964 4 C s 151 0.177600 6 C s
31 -0.094262 2 C s 118 -0.094255 5 C s
2 -0.064344 1 C s 60 -0.064508 3 C s
Vector 8 Occ=2.000000D+00 E=-8.120574D-01
MO Center= -5.0D-03, 3.4D-03, 1.6D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.240001 1 C s 64 -0.239823 3 C s
93 -0.239822 4 C s 151 0.240015 6 C s
36 -0.103283 2 C px 123 -0.103228 5 C px
10 0.089346 1 C s 68 -0.089180 3 C s
97 -0.089255 4 C s 155 0.089194 6 C s
Vector 9 Occ=2.000000D+00 E=-6.751044D-01
MO Center= -4.9D-03, 3.3D-03, 1.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.270775 2 C s 122 -0.270805 5 C s
6 0.177243 1 C s 64 0.177072 3 C s
93 -0.177013 4 C s 151 -0.177262 6 C s
10 0.102535 1 C s 68 0.102512 3 C s
97 -0.102486 4 C s 155 -0.102540 6 C s
Vector 10 Occ=2.000000D+00 E=-6.075084D-01
MO Center= -3.4D-03, 2.4D-03, 2.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.233570 1 C s 64 -0.233082 3 C s
93 0.233677 4 C s 151 -0.232990 6 C s
36 -0.107576 2 C px 123 0.107579 5 C px
10 0.097087 1 C s 68 -0.096786 3 C s
97 0.097108 4 C s 155 -0.096770 6 C s
Vector 11 Occ=2.000000D+00 E=-5.997366D-01
MO Center= -2.7D-03, 2.2D-03, 2.0D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.166386 1 C s 35 -0.167041 2 C s
64 0.167109 3 C s 93 0.166349 4 C s
122 -0.166992 5 C s 151 0.167163 6 C s
176 0.101834 7 H s 186 0.102236 8 H s
196 0.101959 9 H s 206 0.102128 10 H s
Vector 12 Occ=2.000000D+00 E=-5.213499D-01
MO Center= -5.9D-03, 4.0D-03, 2.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.141867 3 C px 152 0.141954 6 C px
176 -0.132079 7 H s 186 0.131900 8 H s
196 0.131916 9 H s 206 -0.132079 10 H s
61 0.108058 3 C px 148 0.108134 6 C px
8 -0.103794 1 C py 95 -0.103655 4 C py
Vector 13 Occ=2.000000D+00 E=-4.670364D-01
MO Center= -5.7D-03, 3.3D-03, 2.3D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.242503 2 C s 122 -0.242062 5 C s
65 -0.131218 3 C px 152 -0.131530 6 C px
6 -0.106315 1 C s 64 -0.106308 3 C s
93 0.106151 4 C s 151 0.106165 6 C s
176 -0.100013 7 H s 186 -0.099996 8 H s
Vector 14 Occ=2.000000D+00 E=-4.664105D-01
MO Center= -1.5D-03, 2.1D-03, 1.9D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.171475 2 C s 122 0.172127 5 C s
66 0.161342 3 C py 153 -0.160934 6 C py
8 0.134764 1 C py 95 -0.134844 4 C py
62 0.117368 3 C py 149 -0.117060 6 C py
94 -0.100466 4 C px 7 0.099962 1 C px
Vector 15 Occ=2.000000D+00 E=-4.089382D-01
MO Center= -3.1D-03, 2.4D-03, 7.9D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.182073 2 C pz 125 0.182042 5 C pz
9 0.141689 1 C pz 67 0.141899 3 C pz
96 0.141897 4 C pz 154 0.141700 6 C pz
34 0.117244 2 C pz 121 0.117223 5 C pz
42 0.101997 2 C pz 129 0.101986 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.027741D-01
MO Center= -2.8D-03, 2.0D-03, 2.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.176972 2 C px 123 -0.177200 5 C px
65 -0.154215 3 C px 152 0.154084 6 C px
7 -0.130171 1 C px 94 0.130490 4 C px
32 0.119476 2 C px 119 -0.119631 5 C px
61 -0.109808 3 C px 148 0.109718 6 C px
Vector 17 Occ=2.000000D+00 E=-3.966322D-01
MO Center= -6.2D-03, 4.1D-03, 1.3D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.201930 3 C py 153 0.202195 6 C py
7 -0.152546 1 C px 94 -0.152017 4 C px
62 0.141370 3 C py 149 0.141533 6 C py
8 -0.133707 1 C py 95 -0.133713 4 C py
36 0.108861 2 C px 123 0.108792 5 C px
Vector 18 Occ=2.000000D+00 E=-2.801727D-01
MO Center= -4.5D-03, 3.2D-03, -1.7D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.197737 1 C pz 67 -0.197656 3 C pz
96 -0.197691 4 C pz 154 0.197694 6 C pz
13 0.161218 1 C pz 71 -0.161115 3 C pz
100 -0.161150 4 C pz 158 0.161174 6 C pz
5 0.132095 1 C pz 63 -0.132041 3 C pz
Vector 19 Occ=2.000000D+00 E=-2.504072D-01
MO Center= -4.6D-03, 3.0D-03, 2.6D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.239481 2 C py 124 -0.239553 5 C py
41 0.193625 2 C py 128 -0.193740 5 C py
33 0.159816 2 C py 120 -0.159868 5 C py
10 0.145972 1 C s 68 0.145942 3 C s
97 0.145875 4 C s 155 0.146137 6 C s
Vector 20 Occ=2.000000D+00 E=-2.161771D-01
MO Center= -4.9D-03, 3.2D-03, 1.6D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.221880 2 C pz 125 -0.221899 5 C pz
42 0.192667 2 C pz 129 -0.192686 5 C pz
13 0.149833 1 C pz 71 0.149744 3 C pz
100 -0.149684 4 C pz 158 -0.149892 6 C pz
9 0.147999 1 C pz 67 0.147873 3 C pz
Vector 21 Occ=0.000000D+00 E=-4.593830D-02
MO Center= -3.9D-03, 2.8D-03, -8.3D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.321840 1 C pz 75 -0.321327 3 C pz
104 0.321982 4 C pz 162 -0.321167 6 C pz
13 0.284173 1 C pz 71 -0.283736 3 C pz
100 0.284261 4 C pz 158 -0.283647 6 C pz
9 0.210231 1 C pz 67 -0.209857 3 C pz
Vector 22 Occ=0.000000D+00 E=-3.308647D-02
MO Center= -4.8D-03, 3.3D-03, -5.5D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.404371 2 C pz 133 0.404190 5 C pz
42 0.312909 2 C pz 129 0.312877 5 C pz
17 -0.282321 1 C pz 75 -0.283056 3 C pz
104 -0.281969 4 C pz 162 -0.283267 6 C pz
38 0.228411 2 C pz 125 0.228388 5 C pz
Vector 23 Occ=0.000000D+00 E=-2.046744D-03
MO Center= -2.2D-03, 1.3D-03, 1.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.308088 2 C s 130 5.307127 5 C s
178 -2.182526 7 H s 188 -2.183799 8 H s
198 -2.184479 9 H s 208 -2.182782 10 H s
16 1.972059 1 C py 103 -1.973473 4 C py
73 1.952997 3 C px 160 -1.952355 6 C px
Vector 24 Occ=0.000000D+00 E= 3.441240D-03
MO Center= -4.8D-03, 4.1D-03, 4.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.949569 7 H s 188 1.947338 8 H s
198 -1.947970 9 H s 208 -1.947328 10 H s
73 -1.274803 3 C px 160 -1.274081 6 C px
15 0.954135 1 C px 102 0.954776 4 C px
14 -0.921857 1 C s 72 -0.922331 3 C s
Vector 25 Occ=0.000000D+00 E= 8.065845D-03
MO Center= -5.4D-03, 4.0D-03, 8.4D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.114832 7 H s 188 -2.115067 8 H s
198 -2.112793 9 H s 208 2.116426 10 H s
73 1.170090 3 C px 160 1.171372 6 C px
16 -1.146773 1 C py 103 -1.144981 4 C py
44 0.693022 2 C px 131 0.692286 5 C px
Vector 26 Occ=0.000000D+00 E= 2.942048D-02
MO Center= -3.1D-03, 2.0D-03, 6.3D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.278259 7 H s 188 4.281445 8 H s
198 -4.281513 9 H s 208 4.279452 10 H s
16 4.106204 1 C py 103 -4.108643 4 C py
44 3.840936 2 C px 131 -3.842802 5 C px
73 -3.320494 3 C px 160 3.318167 6 C px
Vector 27 Occ=0.000000D+00 E= 5.508174D-02
MO Center= -3.3D-03, 5.5D-03, 1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.696206 2 C s 130 15.682269 5 C s
14 -7.215181 1 C s 72 -7.217737 3 C s
101 -7.226525 4 C s 159 -7.225353 6 C s
73 2.949802 3 C px 160 -2.957130 6 C px
15 -2.438596 1 C px 102 2.437971 4 C px
Vector 28 Occ=0.000000D+00 E= 5.689955D-02
MO Center= -6.2D-03, 7.5D-04, 7.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.768490 5 C s 43 3.713610 2 C s
178 3.325268 7 H s 188 3.325813 8 H s
198 -3.323086 9 H s 208 -3.324743 10 H s
16 -2.858115 1 C py 103 -2.849695 4 C py
14 2.243668 1 C s 72 2.243361 3 C s
Vector 29 Occ=0.000000D+00 E= 5.954836D-02
MO Center= -2.3D-03, 2.3D-03, -5.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.486228 1 C pz 75 0.485968 3 C pz
104 0.485152 4 C pz 162 0.485124 6 C pz
46 -0.215699 2 C pz 133 -0.214364 5 C pz
13 -0.212211 1 C pz 71 -0.212363 3 C pz
100 -0.212375 4 C pz 158 -0.212193 6 C pz
Vector 30 Occ=0.000000D+00 E= 6.664345D-02
MO Center= -4.1D-03, 2.8D-03, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.251088 1 C s 72 1.249639 3 C s
101 1.250667 4 C s 159 1.249206 6 C s
10 -0.863186 1 C s 68 -0.863662 3 C s
97 -0.864008 4 C s 155 -0.863229 6 C s
178 -0.777843 7 H s 188 -0.779478 8 H s
Vector 31 Occ=0.000000D+00 E= 8.295491D-02
MO Center= -4.4D-03, 2.8D-03, -6.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.056451 1 C pz 75 2.054424 3 C pz
104 -2.057734 4 C pz 162 -2.053354 6 C pz
46 -1.684293 2 C pz 133 1.684322 5 C pz
42 -0.231686 2 C pz 129 0.231710 5 C pz
38 -0.131011 2 C pz 125 0.131015 5 C pz
Vector 32 Occ=0.000000D+00 E= 8.553176D-02
MO Center= -5.5D-03, 3.7D-03, -1.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.665613 3 C pz 162 0.665796 6 C pz
17 0.656363 1 C pz 104 -0.655961 4 C pz
13 -0.208894 1 C pz 71 0.208921 3 C pz
100 0.208566 4 C pz 158 -0.209247 6 C pz
16 -0.064895 1 C py 131 0.057906 5 C px
Vector 33 Occ=0.000000D+00 E= 9.705578D-02
MO Center= -4.3D-03, 3.2D-03, 3.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.637489 7 H s 188 -1.636604 8 H s
198 -1.636220 9 H s 208 1.638876 10 H s
15 1.489184 1 C px 102 1.488520 4 C px
73 1.292332 3 C px 160 1.295277 6 C px
74 -0.885729 3 C py 161 -0.882633 6 C py
Vector 34 Occ=0.000000D+00 E= 1.073114D-01
MO Center= -2.5D-03, 2.4D-03, -7.2D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.944344 2 C s 130 17.948475 5 C s
73 5.501914 3 C px 160 -5.499586 6 C px
16 5.274689 1 C py 103 -5.276005 4 C py
178 -4.377097 7 H s 188 -4.376971 8 H s
198 -4.379720 9 H s 208 -4.374070 10 H s
Vector 35 Occ=0.000000D+00 E= 1.194631D-01
MO Center= -1.3D-02, 1.1D-02, 2.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.142798 2 C s 130 5.128902 5 C s
102 4.841733 4 C px 15 4.779761 1 C px
101 4.381720 4 C s 14 -4.303702 1 C s
72 -4.289861 3 C s 159 4.217631 6 C s
74 3.418533 3 C py 178 3.402050 7 H s
Vector 36 Occ=0.000000D+00 E= 1.195215D-01
MO Center= -6.6D-03, 5.6D-04, -1.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.601286 3 C px 160 3.619289 6 C px
208 3.492521 10 H s 188 -3.473920 8 H s
103 -2.976089 4 C py 16 -2.951625 1 C py
198 -2.698201 9 H s 178 2.683836 7 H s
10 -1.073936 1 C s 97 1.075007 4 C s
Vector 37 Occ=0.000000D+00 E= 1.221774D-01
MO Center= 7.7D-03, -1.8D-03, 5.8D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.656791 2 C px 131 -15.677104 5 C px
16 12.209658 1 C py 103 -12.224681 4 C py
74 -10.633948 3 C py 161 10.678600 6 C py
45 -7.839091 2 C py 132 7.798175 5 C py
188 7.768779 8 H s 198 -7.767300 9 H s
Vector 38 Occ=0.000000D+00 E= 1.330080D-01
MO Center= -4.1D-03, 2.8D-03, -3.6D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.127516 1 C pz 75 -2.133090 3 C pz
104 2.133851 4 C pz 162 -2.127002 6 C pz
13 -0.344932 1 C pz 71 0.343873 3 C pz
100 -0.343913 4 C pz 158 0.344905 6 C pz
9 -0.082538 1 C pz 154 0.082538 6 C pz
Vector 39 Occ=0.000000D+00 E= 1.336433D-01
MO Center= -1.3D-03, 1.3D-03, 1.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.163165 7 H s 188 -3.168468 8 H s
198 -3.172112 9 H s 208 3.161772 10 H s
44 2.113153 2 C px 131 2.115048 5 C px
103 -2.054598 4 C py 16 -2.041202 1 C py
73 1.973812 3 C px 160 1.965170 6 C px
Vector 40 Occ=0.000000D+00 E= 1.411079D-01
MO Center= -3.3D-03, 6.4D-04, 2.6D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.777238 2 C pz 133 -3.783319 5 C pz
17 -1.682709 1 C pz 162 1.686187 6 C pz
75 -1.677541 3 C pz 104 1.680696 4 C pz
13 -0.390060 1 C pz 71 -0.391175 3 C pz
100 0.390928 4 C pz 158 0.389591 6 C pz
Vector 41 Occ=0.000000D+00 E= 1.415723D-01
MO Center= -8.3D-03, 4.3D-03, 8.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.569507 2 C py 132 -5.572794 5 C py
16 -4.987998 1 C py 103 4.983694 4 C py
43 -3.816270 2 C s 130 -3.806017 5 C s
73 -3.730584 3 C px 160 3.742521 6 C px
74 -3.333046 3 C py 161 3.340079 6 C py
Vector 42 Occ=0.000000D+00 E= 1.423384D-01
MO Center= -3.6D-03, 4.4D-03, 3.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.809974 2 C pz 133 2.801679 5 C pz
17 -1.461860 1 C pz 75 -1.464119 3 C pz
104 -1.459492 4 C pz 162 -1.460080 6 C pz
42 -0.393046 2 C pz 129 -0.393544 5 C pz
73 0.235320 3 C px 160 -0.229437 6 C px
Vector 43 Occ=0.000000D+00 E= 1.452117D-01
MO Center= -6.6D-03, 3.9D-03, 1.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.089364 1 C px 102 -6.098497 4 C px
73 6.024055 3 C px 160 -6.034310 6 C px
178 3.907610 7 H s 188 -3.900158 8 H s
208 -3.916819 10 H s 198 3.894015 9 H s
74 -3.100665 3 C py 161 3.082495 6 C py
Vector 44 Occ=0.000000D+00 E= 1.506911D-01
MO Center= -3.3D-03, 2.2D-03, -1.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.524490 2 C s 130 -14.516158 5 C s
14 9.667392 1 C s 72 9.672913 3 C s
101 -9.675562 4 C s 159 -9.671091 6 C s
16 -7.255592 1 C py 103 -7.268845 4 C py
74 -6.083976 3 C py 161 -6.081280 6 C py
Vector 45 Occ=0.000000D+00 E= 1.570548D-01
MO Center= -5.1D-03, 3.2D-03, -7.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.867635 2 C s 130 -7.871020 5 C s
14 6.885305 1 C s 72 6.899781 3 C s
101 -6.897303 4 C s 159 -6.885276 6 C s
45 -3.539240 2 C py 132 -3.524300 5 C py
178 -2.126217 7 H s 188 -2.122987 8 H s
Vector 46 Occ=0.000000D+00 E= 1.866616D-01
MO Center= -4.4D-03, 3.0D-03, 2.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.810007 2 C s 130 11.818376 5 C s
14 -4.786443 1 C s 72 -4.791669 3 C s
101 -4.783996 4 C s 159 -4.784887 6 C s
45 3.315498 2 C py 132 -3.316766 5 C py
15 -2.720307 1 C px 74 -2.720224 3 C py
Vector 47 Occ=0.000000D+00 E= 1.966979D-01
MO Center= -3.7D-03, 2.6D-03, 6.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.718804 2 C pz 133 -7.718776 5 C pz
17 -4.583949 1 C pz 75 -4.587590 3 C pz
104 4.587701 4 C pz 162 4.583857 6 C pz
42 -0.711621 2 C pz 129 0.711605 5 C pz
13 0.427915 1 C pz 71 0.428403 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.033406D-01
MO Center= -4.2D-03, 3.1D-03, 1.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.460286 2 C s 130 48.457366 5 C s
14 -23.106795 1 C s 72 -23.110387 3 C s
101 -23.117805 4 C s 159 -23.110106 6 C s
73 7.664530 3 C px 160 -7.661916 6 C px
15 -5.570637 1 C px 102 5.568898 4 C px
Vector 49 Occ=0.000000D+00 E= 2.101223D-01
MO Center= -5.7D-03, 3.7D-03, 2.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.325391 2 C px 131 -20.381446 5 C px
161 11.205309 6 C py 74 -11.134558 3 C py
45 -10.208322 2 C py 132 10.096235 5 C py
16 8.334263 1 C py 103 -8.319990 4 C py
14 -8.143732 1 C s 72 8.175138 3 C s
Vector 50 Occ=0.000000D+00 E= 2.133600D-01
MO Center= -9.3D-04, 1.5D-03, 1.6D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 18.225891 2 C py 132 18.313241 5 C py
102 -15.793199 4 C px 15 -15.706228 1 C px
74 -15.727029 3 C py 161 -15.606571 6 C py
44 9.210853 2 C px 131 9.018535 5 C px
43 7.509734 2 C s 130 -7.522757 5 C s
Vector 51 Occ=0.000000D+00 E= 2.508700D-01
MO Center= -3.1D-03, 2.2D-03, -8.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.843274 1 C py 103 5.843788 4 C py
73 -5.806376 3 C px 160 -5.803325 6 C px
178 -4.537215 7 H s 188 4.528657 8 H s
198 4.539660 9 H s 208 -4.526426 10 H s
10 3.274055 1 C s 68 -3.278994 3 C s
Vector 52 Occ=0.000000D+00 E= 2.624828D-01
MO Center= -2.9D-02, 1.6D-02, 2.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -15.040899 5 C px 44 14.909129 2 C px
16 10.743081 1 C py 103 -10.701593 4 C py
161 10.191450 6 C py 74 -9.943150 3 C py
45 -7.609043 2 C py 132 7.345371 5 C py
73 -5.901973 3 C px 160 5.762914 6 C px
Vector 53 Occ=0.000000D+00 E= 2.680394D-01
MO Center= 8.3D-03, 1.8D-04, 1.8D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.856937 4 C px 15 6.707879 1 C px
132 -5.678283 5 C py 45 -5.401969 2 C py
160 -5.379030 6 C px 73 -5.214355 3 C px
74 4.668803 3 C py 161 4.348216 6 C py
44 -3.010689 2 C px 178 2.969762 7 H s
Vector 54 Occ=0.000000D+00 E= 2.716379D-01
MO Center= -6.0D-03, 8.1D-04, -7.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.740917 2 C s 130 13.744481 5 C s
16 8.113076 1 C py 103 -8.117392 4 C py
73 7.060145 3 C px 160 -7.080440 6 C px
45 -6.527261 2 C py 132 6.505594 5 C py
178 -4.283842 7 H s 188 -4.279764 8 H s
Vector 55 Occ=0.000000D+00 E= 2.926180D-01
MO Center= 1.0D-02, -4.6D-03, 2.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.523086 2 C s 130 -13.525975 5 C s
103 -10.220790 4 C py 16 -10.111933 1 C py
74 -8.414714 3 C py 161 -8.321583 6 C py
72 7.538601 3 C s 101 -7.534960 4 C s
14 7.482193 1 C s 159 -7.480630 6 C s
Vector 56 Occ=0.000000D+00 E= 3.223042D-01
MO Center= -4.0D-03, 2.6D-03, -2.1D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.796882 2 C px 131 -22.809137 5 C px
16 16.394546 1 C py 103 -16.391757 4 C py
73 -12.681811 3 C px 160 12.681360 6 C px
45 -11.388830 2 C py 132 11.361572 5 C py
74 -10.416712 3 C py 161 10.434880 6 C py
Vector 57 Occ=0.000000D+00 E= 3.377601D-01
MO Center= -4.4D-03, 2.8D-03, 1.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.279443 1 C s 68 -6.277055 3 C s
97 -6.276897 4 C s 155 6.275758 6 C s
40 5.162398 2 C px 127 5.161192 5 C px
11 2.842699 1 C px 98 2.842358 4 C px
41 -2.577753 2 C py 128 -2.574930 5 C py
Vector 58 Occ=0.000000D+00 E= 4.033154D-01
MO Center= 1.8D-05, 9.1D-04, 2.8D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.298644 2 C s 130 16.295167 5 C s
16 5.317072 1 C py 103 -5.323123 4 C py
73 5.103557 3 C px 160 -5.097143 6 C px
45 -4.908544 2 C py 132 4.903214 5 C py
14 -3.367604 1 C s 72 -3.365912 3 C s
Vector 59 Occ=0.000000D+00 E= 4.182780D-01
MO Center= -5.0D-03, 3.6D-03, 4.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.112924 1 C s 68 -3.084325 3 C s
97 -3.095726 4 C s 155 3.092151 6 C s
178 2.590155 7 H s 208 2.584572 10 H s
188 -2.570785 8 H s 198 -2.575772 9 H s
160 2.412050 6 C px 73 2.383483 3 C px
Vector 60 Occ=0.000000D+00 E= 4.271047D-01
MO Center= -7.0D-03, 4.3D-03, 2.3D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.879370 2 C s 130 21.875115 5 C s
14 -9.560315 1 C s 72 -9.560354 3 C s
101 -9.562975 4 C s 159 -9.566103 6 C s
73 3.828886 3 C px 160 -3.818801 6 C px
16 3.346525 1 C py 103 -3.361851 4 C py
Vector 61 Occ=0.000000D+00 E= 4.415280D-01
MO Center= -8.8D-03, 5.5D-03, 1.1D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.764822 1 C s 68 5.746383 3 C s
155 -5.773783 6 C s 97 -5.738211 4 C s
69 -3.710594 3 C px 156 -3.724562 6 C px
12 -3.528823 1 C py 99 -3.521901 4 C py
39 -3.448984 2 C s 126 3.448681 5 C s
Vector 62 Occ=0.000000D+00 E= 4.833411D-01
MO Center= -4.8D-04, 1.3D-03, 1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.235614 1 C s 68 -12.273083 3 C s
97 12.276595 4 C s 155 -12.238881 6 C s
40 6.769922 2 C px 127 -6.768124 5 C px
69 4.942346 3 C px 156 -4.933898 6 C px
73 3.955155 3 C px 160 -3.959912 6 C px
Vector 63 Occ=0.000000D+00 E= 4.870139D-01
MO Center= -2.3D-04, 9.9D-04, -8.7D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.793547 1 C s 97 0.795191 4 C s
68 -0.790411 3 C s 155 -0.789347 6 C s
71 -0.437151 3 C pz 100 -0.437540 4 C pz
13 -0.433537 1 C pz 158 -0.433739 6 C pz
127 -0.400697 5 C px 40 0.394893 2 C px
Vector 64 Occ=0.000000D+00 E= 5.082089D-01
MO Center= -7.1D-03, 4.7D-03, 5.0D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.664032 1 C pz 71 -0.661557 3 C pz
100 -0.661692 4 C pz 158 0.663269 6 C pz
55 0.424163 2 C dxz 142 0.423318 5 C dxz
17 -0.407847 1 C pz 75 0.407793 3 C pz
104 0.407835 4 C pz 162 -0.407410 6 C pz
Vector 65 Occ=0.000000D+00 E= 5.177528D-01
MO Center= -6.0D-03, 2.6D-03, 4.0D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.324320 1 C s 72 4.325645 3 C s
101 4.308679 4 C s 159 4.309964 6 C s
126 2.400847 5 C s 39 2.361635 2 C s
208 -2.310342 10 H s 178 -2.296683 7 H s
188 -2.294383 8 H s 198 -2.300968 9 H s
Vector 66 Occ=0.000000D+00 E= 5.192479D-01
MO Center= -1.4D-03, 2.3D-03, -2.7D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.926604 2 C s 126 -11.920108 5 C s
73 5.895298 3 C px 160 5.872718 6 C px
43 -5.679062 2 C s 130 5.683642 5 C s
16 4.613747 1 C py 103 4.610414 4 C py
102 -3.697346 4 C px 15 -3.677518 1 C px
Vector 67 Occ=0.000000D+00 E= 5.323140D-01
MO Center= -7.2D-03, 4.7D-03, -5.3D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.702159 1 C s 68 8.666320 3 C s
97 -8.665954 4 C s 155 -8.704653 6 C s
43 -6.853838 2 C s 130 6.851770 5 C s
14 -5.396285 1 C s 72 -5.385226 3 C s
101 5.387974 4 C s 159 5.399483 6 C s
Vector 68 Occ=0.000000D+00 E= 5.375694D-01
MO Center= -2.7D-03, 1.6D-03, -4.6D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.736519 1 C s 68 -5.727641 3 C s
97 -5.734776 4 C s 155 5.730223 6 C s
16 4.170204 1 C py 103 4.175530 4 C py
73 -4.104591 3 C px 160 -4.099477 6 C px
188 2.947551 8 H s 208 -2.942370 10 H s
Vector 69 Occ=0.000000D+00 E= 5.510801D-01
MO Center= -5.2D-03, 3.8D-03, 2.6D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.903132 1 C pz 71 0.902645 3 C pz
100 -0.901898 4 C pz 158 -0.902824 6 C pz
46 -0.546734 2 C pz 133 0.546516 5 C pz
9 -0.406966 1 C pz 67 -0.406598 3 C pz
96 0.406192 4 C pz 154 0.406729 6 C pz
Vector 70 Occ=0.000000D+00 E= 5.575928D-01
MO Center= -7.1D-03, 4.1D-03, 3.8D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.433859 1 C pz 158 0.434495 6 C pz
71 0.432332 3 C pz 100 0.433431 4 C pz
57 -0.370130 2 C dyz 144 0.369776 5 C dyz
9 -0.319874 1 C pz 67 -0.319178 3 C pz
96 -0.319639 4 C pz 154 -0.320203 6 C pz
Vector 71 Occ=0.000000D+00 E= 5.649142D-01
MO Center= -3.0D-03, 2.2D-03, -9.7D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.275723 1 C pz 71 -1.277401 3 C pz
100 1.277399 4 C pz 158 -1.275862 6 C pz
17 -1.187626 1 C pz 75 1.188454 3 C pz
104 -1.188741 4 C pz 162 1.187555 6 C pz
55 0.665166 2 C dxz 142 -0.665385 5 C dxz
Vector 72 Occ=0.000000D+00 E= 5.884935D-01
MO Center= -2.6D-03, 2.8D-03, 1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.409777 1 C s 97 -3.399665 4 C s
68 -3.342316 3 C s 155 3.342156 6 C s
177 -2.795839 7 H s 197 2.797982 9 H s
187 2.779375 8 H s 207 -2.774054 10 H s
69 -2.049724 3 C px 156 -2.044036 6 C px
Vector 73 Occ=0.000000D+00 E= 5.943505D-01
MO Center= -4.2D-03, 3.5D-03, 2.0D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.861762 2 C s 126 -9.862166 5 C s
68 -7.436054 3 C s 10 -7.373520 1 C s
97 7.401989 4 C s 155 7.402550 6 C s
43 3.053138 2 C s 130 -3.064354 5 C s
35 -2.909591 2 C s 122 2.908972 5 C s
Vector 74 Occ=0.000000D+00 E= 5.998458D-01
MO Center= 2.7D-04, 8.0D-04, -2.1D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.679686 2 C s 126 -1.680819 5 C s
97 1.409846 4 C s 68 -1.381083 3 C s
10 -1.263020 1 C s 155 1.233186 6 C s
43 0.630540 2 C s 130 -0.632941 5 C s
26 0.582638 1 C dxz 113 0.583808 4 C dxz
Vector 75 Occ=0.000000D+00 E= 6.043568D-01
MO Center= -1.1D-02, 6.4D-03, 2.0D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.985446 2 C px 131 -11.012620 5 C px
74 -7.444472 3 C py 161 7.476801 6 C py
10 6.817374 1 C s 68 -6.819526 3 C s
155 -6.840105 6 C s 97 6.803438 4 C s
16 5.533548 1 C py 45 -5.527124 2 C py
Vector 76 Occ=0.000000D+00 E= 6.096116D-01
MO Center= -4.7D-03, 2.8D-03, 1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.414667 2 C s 126 12.411249 5 C s
43 -8.573998 2 C s 130 -8.581018 5 C s
14 6.206598 1 C s 72 6.187549 3 C s
101 6.203929 4 C s 159 6.182104 6 C s
45 -3.520362 2 C py 132 3.519831 5 C py
Vector 77 Occ=0.000000D+00 E= 6.129041D-01
MO Center= -4.4D-03, 3.2D-03, -1.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.435951 2 C pz 133 -1.435149 5 C pz
42 1.367181 2 C pz 129 1.367107 5 C pz
75 0.732667 3 C pz 17 0.728846 1 C pz
104 0.731216 4 C pz 162 0.728718 6 C pz
38 -0.577351 2 C pz 125 -0.577222 5 C pz
Vector 78 Occ=0.000000D+00 E= 6.270502D-01
MO Center= -4.6D-03, 2.7D-03, 1.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.992907 2 C s 130 31.985592 5 C s
14 -11.685848 1 C s 72 -11.681514 3 C s
101 -11.696344 4 C s 159 -11.685741 6 C s
39 -9.424021 2 C s 126 -9.428667 5 C s
10 8.353220 1 C s 68 8.341044 3 C s
Vector 79 Occ=0.000000D+00 E= 6.477958D-01
MO Center= -2.7D-03, 2.2D-03, 2.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.633911 2 C s 126 0.634272 5 C s
86 -0.595082 3 C dyz 173 -0.595233 6 C dyz
155 -0.588288 6 C s 10 0.583879 1 C s
26 0.530418 1 C dxz 113 0.530453 4 C dxz
28 0.284002 1 C dyz 115 0.283563 4 C dyz
Vector 80 Occ=0.000000D+00 E= 6.508650D-01
MO Center= -4.2D-03, 2.7D-03, 1.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.890300 2 C pz 133 -3.890617 5 C pz
42 -2.288440 2 C pz 129 2.288677 5 C pz
17 -2.216011 1 C pz 75 -2.216980 3 C pz
104 2.217468 4 C pz 162 2.215943 6 C pz
13 1.086892 1 C pz 71 1.086972 3 C pz
Vector 81 Occ=0.000000D+00 E= 6.625588D-01
MO Center= -1.3D-03, 1.6D-03, -8.8D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.076864 2 C s 126 -9.077298 5 C s
74 8.089082 3 C py 161 8.060244 6 C py
43 -7.746323 2 C s 130 7.751895 5 C s
45 -6.816172 2 C py 132 -6.831412 5 C py
15 6.499335 1 C px 102 6.524144 4 C px
Vector 82 Occ=0.000000D+00 E= 6.666494D-01
MO Center= -3.0D-03, 1.8D-03, 1.3D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.799238 1 C s 68 -12.819953 3 C s
97 12.810078 4 C s 155 -12.787799 6 C s
44 -11.999725 2 C px 131 11.985650 5 C px
40 11.574762 2 C px 127 -11.561646 5 C px
69 8.402947 3 C px 156 -8.386705 6 C px
Vector 83 Occ=0.000000D+00 E= 6.851405D-01
MO Center= -2.4D-03, 8.1D-03, -2.8D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.973520 1 C s 68 -7.974971 3 C s
97 -7.483130 4 C s 155 7.481548 6 C s
40 6.374743 2 C px 127 6.150093 5 C px
11 3.220467 1 C px 41 -3.179118 2 C py
98 3.131456 4 C px 128 -3.065690 5 C py
Vector 84 Occ=0.000000D+00 E= 6.858356D-01
MO Center= -7.2D-03, -1.8D-03, -4.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.511183 2 C px 131 -19.529687 5 C px
97 18.450312 4 C s 155 -18.446129 6 C s
10 18.226924 1 C s 68 -18.241482 3 C s
16 13.125358 1 C py 103 -13.135308 4 C py
45 -9.752427 2 C py 132 9.725402 5 C py
Vector 85 Occ=0.000000D+00 E= 7.480879D-01
MO Center= -4.1D-03, 2.9D-03, 3.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.705770 1 C pz 71 -0.705957 3 C pz
100 0.706653 4 C pz 158 -0.705065 6 C pz
26 0.558434 1 C dxz 113 -0.558292 4 C dxz
86 -0.409741 3 C dyz 173 0.409671 6 C dyz
184 -0.387572 7 H pz 194 0.387083 8 H pz
Vector 86 Occ=0.000000D+00 E= 7.722006D-01
MO Center= -4.3D-03, 3.0D-03, 4.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.411275 2 C s 126 -17.410515 5 C s
10 -7.949873 1 C s 155 7.951801 6 C s
68 -7.903017 3 C s 97 7.900427 4 C s
73 4.302340 3 C px 160 4.297236 6 C px
16 3.994387 1 C py 103 3.995388 4 C py
Vector 87 Occ=0.000000D+00 E= 8.003934D-01
MO Center= -3.4D-03, 2.6D-03, -5.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.593771 2 C dyz 144 -0.593753 5 C dyz
42 -0.524062 2 C pz 129 -0.524048 5 C pz
184 -0.462119 7 H pz 194 -0.462996 8 H pz
204 -0.462098 9 H pz 214 -0.462876 10 H pz
13 0.404737 1 C pz 71 0.405594 3 C pz
Vector 88 Occ=0.000000D+00 E= 8.086259D-01
MO Center= -4.9D-03, 3.2D-03, 6.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.879703 2 C s 126 5.881339 5 C s
69 3.068851 3 C px 156 -3.064244 6 C px
12 3.031391 1 C py 99 -3.036748 4 C py
43 2.308527 2 C s 130 2.308104 5 C s
41 -2.157424 2 C py 128 2.147868 5 C py
Vector 89 Occ=0.000000D+00 E= 8.357564D-01
MO Center= -3.6D-03, 2.9D-03, 2.0D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.106292 1 C s 68 -9.105411 3 C s
97 -9.095305 4 C s 155 9.105109 6 C s
40 8.856187 2 C px 127 8.851447 5 C px
41 -4.419273 2 C py 128 -4.419256 5 C py
11 2.479617 1 C px 98 2.476709 4 C px
Vector 90 Occ=0.000000D+00 E= 8.495535D-01
MO Center= -2.7D-03, 2.5D-03, 2.9D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.121943 1 C s 68 -16.147323 3 C s
97 16.145930 4 C s 155 -16.125292 6 C s
40 10.272174 2 C px 127 -10.276682 5 C px
69 7.400663 3 C px 156 -7.392295 6 C px
12 -5.699695 1 C py 99 5.707363 4 C py
Vector 91 Occ=0.000000D+00 E= 9.466067D-01
MO Center= -3.5D-03, 5.2D-03, 4.4D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.691206 2 C px 127 -6.721452 5 C px
97 3.931441 4 C s 68 -3.900932 3 C s
155 -3.881560 6 C s 10 3.858528 1 C s
41 -3.350502 2 C py 128 3.340283 5 C py
12 2.183502 1 C py 99 -2.156197 4 C py
Vector 92 Occ=0.000000D+00 E= 9.505562D-01
MO Center= -1.4D-02, 5.1D-03, 1.6D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.047513 1 C s 97 -3.993442 4 C s
68 -3.943919 3 C s 155 3.925394 6 C s
40 3.010581 2 C px 127 2.957663 5 C px
73 -2.260378 3 C px 160 -2.255932 6 C px
16 2.244490 1 C py 103 2.243480 4 C py
Vector 93 Occ=0.000000D+00 E= 9.575572D-01
MO Center= -6.5D-03, 3.6D-03, -1.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.523578 1 C pz 71 1.521037 3 C pz
100 -1.524079 4 C pz 158 -1.524366 6 C pz
42 -0.912278 2 C pz 129 0.915118 5 C pz
155 0.719234 6 C s 57 -0.712885 2 C dyz
68 -0.710760 3 C s 144 -0.711695 5 C dyz
Vector 94 Occ=0.000000D+00 E= 9.643453D-01
MO Center= -8.8D-03, 4.2D-03, -6.3D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.856312 4 C py 12 1.776504 1 C py
97 -1.774614 4 C s 155 -1.696447 6 C s
68 -1.641290 3 C s 10 -1.545242 1 C s
93 1.513935 4 C s 151 1.510624 6 C s
6 1.497411 1 C s 64 1.501053 3 C s
Vector 95 Occ=0.000000D+00 E= 9.750884D-01
MO Center= -6.3D-03, 4.1D-03, 7.7D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.416561 2 C s 126 -1.417580 5 C s
42 -1.226351 2 C pz 129 -1.225342 5 C pz
10 -1.083527 1 C s 155 1.065981 6 C s
26 1.052672 1 C dxz 113 -1.053053 4 C dxz
86 0.823811 3 C dyz 173 -0.826200 6 C dyz
Vector 96 Occ=0.000000D+00 E= 9.806889D-01
MO Center= 1.6D-05, 2.3D-03, 9.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 47.505385 2 C s 126 -47.506888 5 C s
10 -31.189556 1 C s 68 -31.248848 3 C s
97 31.241474 4 C s 155 31.180426 6 C s
12 15.366408 1 C py 99 15.377130 4 C py
69 14.774142 3 C px 156 14.745039 6 C px
Vector 97 Occ=0.000000D+00 E= 1.007847D+00
MO Center= 6.1D-03, -2.4D-03, -9.0D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.262009 2 C px 127 4.256537 5 C px
68 -3.688832 3 C s 155 3.703609 6 C s
10 3.667841 1 C s 97 -3.639536 4 C s
41 -2.136777 2 C py 128 -2.132934 5 C py
70 -1.769695 3 C py 157 -1.760539 6 C py
Vector 98 Occ=0.000000D+00 E= 1.022106D+00
MO Center= -4.8D-03, 3.4D-03, 1.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.664691 2 C s 126 -4.664754 5 C s
10 -3.058176 1 C s 97 3.039286 4 C s
155 3.019283 6 C s 68 -3.001444 3 C s
12 1.507805 1 C py 99 1.482363 4 C py
156 1.434660 6 C px 69 1.411793 3 C px
Vector 99 Occ=0.000000D+00 E= 1.051158D+00
MO Center= -3.1D-03, 2.4D-03, 4.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.113555 3 C dyz 173 -1.115055 6 C dyz
71 -1.039953 3 C pz 100 1.040246 4 C pz
13 1.033622 1 C pz 158 -1.033462 6 C pz
26 -0.982643 1 C dxz 113 0.979836 4 C dxz
28 -0.548043 1 C dyz 115 0.548714 4 C dyz
Vector 100 Occ=0.000000D+00 E= 1.091076D+00
MO Center= 3.5D-03, -8.2D-04, -5.7D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.723012 2 C s 130 2.728028 5 C s
42 -2.117272 2 C pz 129 2.117239 5 C pz
14 -1.420845 1 C s 72 -1.420127 3 C s
101 -1.417379 4 C s 159 -1.417860 6 C s
173 1.027273 6 C dyz 86 1.014644 3 C dyz
Vector 101 Occ=0.000000D+00 E= 1.091143D+00
MO Center= -1.1D-02, 6.0D-03, 1.4D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.059095 2 C s 130 7.056726 5 C s
14 -3.687290 1 C s 72 -3.688471 3 C s
101 -3.691032 4 C s 159 -3.689157 6 C s
39 2.498015 2 C s 126 2.504596 5 C s
53 2.152492 2 C dxx 140 2.152333 5 C dxx
Vector 102 Occ=0.000000D+00 E= 1.130533D+00
MO Center= -2.5D-03, 2.1D-03, 2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.984991 2 C s 130 6.982761 5 C s
10 -4.425498 1 C s 68 -4.428117 3 C s
97 -4.425305 4 C s 155 -4.417492 6 C s
16 2.382682 1 C py 45 -2.389257 2 C py
103 -2.383534 4 C py 132 2.388366 5 C py
Vector 103 Occ=0.000000D+00 E= 1.189580D+00
MO Center= -4.5D-03, 3.1D-03, 1.7D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.763749 1 C s 68 11.724490 3 C s
97 -11.774049 4 C s 155 -11.714185 6 C s
69 -5.889037 3 C px 156 -5.885352 6 C px
39 -5.511412 2 C s 126 5.510724 5 C s
11 4.291811 1 C px 98 4.294704 4 C px
Vector 104 Occ=0.000000D+00 E= 1.204114D+00
MO Center= -3.1D-03, 2.8D-03, -3.2D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.694514 1 C s 68 -12.750527 3 C s
97 -12.689711 4 C s 155 12.732191 6 C s
40 7.531042 2 C px 127 7.524248 5 C px
69 4.012787 3 C px 156 4.003079 6 C px
41 -3.759882 2 C py 128 -3.746975 5 C py
Vector 105 Occ=0.000000D+00 E= 1.229568D+00
MO Center= -1.5D-02, 8.5D-03, 1.9D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.979186 2 C s 126 -9.978110 5 C s
10 4.815674 1 C s 68 4.803402 3 C s
97 -4.813378 4 C s 155 -4.805307 6 C s
43 -3.467088 2 C s 130 3.469581 5 C s
157 -3.379345 6 C py 70 -3.337162 3 C py
Vector 106 Occ=0.000000D+00 E= 1.237480D+00
MO Center= 5.1D-03, -1.9D-03, 8.8D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.893150 4 C px 11 -2.852566 1 C px
27 2.823963 1 C dyy 114 2.829260 4 C dyy
6 2.683960 1 C s 64 -2.681374 3 C s
93 2.682394 4 C s 151 -2.684668 6 C s
70 2.626824 3 C py 157 -2.581471 6 C py
Vector 107 Occ=0.000000D+00 E= 1.251066D+00
MO Center= -4.9D-03, 3.8D-03, 4.1D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.290282 2 C s 130 5.284806 5 C s
39 4.624379 2 C s 126 4.632271 5 C s
16 3.000397 1 C py 103 -3.002227 4 C py
73 2.696161 3 C px 160 -2.695223 6 C px
155 -2.349725 6 C s 10 -2.324205 1 C s
Vector 108 Occ=0.000000D+00 E= 1.264905D+00
MO Center= -3.5D-03, 2.9D-03, -3.1D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.242706 3 C dxz 171 -1.239873 6 C dxz
28 1.222087 1 C dyz 115 -1.223667 4 C dyz
57 -0.715205 2 C dyz 144 0.717566 5 C dyz
127 0.674446 5 C px 40 -0.656191 2 C px
184 -0.657747 7 H pz 194 -0.655187 8 H pz
Vector 109 Occ=0.000000D+00 E= 1.273658D+00
MO Center= -3.8D-03, 2.5D-03, -3.7D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.494477 2 C dyz 144 1.492123 5 C dyz
26 -1.261521 1 C dxz 113 -1.263475 4 C dxz
86 -1.043096 3 C dyz 173 -1.038682 6 C dyz
55 0.743308 2 C dxz 142 0.744099 5 C dxz
171 0.716806 6 C dxz 84 0.712129 3 C dxz
Vector 110 Occ=0.000000D+00 E= 1.302749D+00
MO Center= -1.9D-02, 9.9D-03, 1.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.309697 2 C s 126 -6.299494 5 C s
11 -3.537677 1 C px 98 -3.441238 4 C px
43 -3.104719 2 C s 130 3.103074 5 C s
157 -3.054151 6 C py 70 -2.977641 3 C py
41 2.519963 2 C py 128 2.414966 5 C py
Vector 111 Occ=0.000000D+00 E= 1.303842D+00
MO Center= -1.5D-03, 3.2D-03, 6.5D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.658358 2 C px 127 3.581923 5 C px
10 2.586527 1 C s 97 -2.511075 4 C s
68 -2.476512 3 C s 155 2.465503 6 C s
11 2.254059 1 C px 98 2.213346 4 C px
83 1.875696 3 C dxy 170 -1.874171 6 C dxy
Vector 112 Occ=0.000000D+00 E= 1.305646D+00
MO Center= -3.8D-03, 3.0D-03, -1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.971335 1 C dyz 115 -1.971958 4 C dyz
86 -1.477100 3 C dyz 173 1.478238 6 C dyz
84 -1.368633 3 C dxz 171 1.366601 6 C dxz
40 -0.786174 2 C px 127 0.679979 5 C px
194 0.629967 8 H pz 214 0.629810 10 H pz
Vector 113 Occ=0.000000D+00 E= 1.310081D+00
MO Center= 1.0D-02, -5.9D-03, 1.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 17.855396 2 C px 127 -17.866484 5 C px
10 9.895250 1 C s 68 -9.873130 3 C s
97 9.889681 4 C s 155 -9.907877 6 C s
41 -8.903660 2 C py 128 8.926033 5 C py
98 -8.136089 4 C px 11 8.068221 1 C px
Vector 114 Occ=0.000000D+00 E= 1.349260D+00
MO Center= -4.4D-03, 2.8D-03, 5.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.743277 2 C dxz 142 2.744584 5 C dxz
84 1.589577 3 C dxz 171 1.590893 6 C dxz
26 1.436795 1 C dxz 113 1.437235 4 C dxz
57 -1.369152 2 C dyz 144 -1.368235 5 C dyz
28 -0.908304 1 C dyz 115 -0.906938 4 C dyz
Vector 115 Occ=0.000000D+00 E= 1.357272D+00
MO Center= -5.6D-03, 3.7D-03, 3.1D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.239310 2 C s 130 -16.238709 5 C s
39 15.916422 2 C s 126 15.911659 5 C s
10 -9.548619 1 C s 97 -9.549480 4 C s
68 -9.417834 3 C s 155 -9.411645 6 C s
14 7.428628 1 C s 72 7.423701 3 C s
Vector 116 Occ=0.000000D+00 E= 1.369407D+00
MO Center= -4.7D-03, 3.0D-03, 2.9D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 27.608574 1 C s 68 -27.644293 3 C s
97 27.598693 4 C s 155 -27.657892 6 C s
40 14.262204 2 C px 127 -14.255844 5 C px
69 9.790078 3 C px 156 -9.799295 6 C px
12 -8.315917 1 C py 99 8.304969 4 C py
Vector 117 Occ=0.000000D+00 E= 1.438294D+00
MO Center= -4.3D-03, 2.5D-03, 7.7D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.418555 2 C s 126 9.433573 5 C s
69 2.579848 3 C px 156 -2.582848 6 C px
177 -1.985211 7 H s 187 -1.987709 8 H s
197 -1.988385 9 H s 207 -1.986801 10 H s
11 -1.932936 1 C px 98 1.934104 4 C px
Vector 118 Occ=0.000000D+00 E= 1.459368D+00
MO Center= -2.8D-03, 2.8D-03, 1.9D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.392569 2 C s 126 -12.392401 5 C s
12 5.237998 1 C py 99 5.247449 4 C py
69 4.592433 3 C px 156 4.583227 6 C px
43 -3.504418 2 C s 130 3.509608 5 C s
177 -3.514221 7 H s 187 -3.515290 8 H s
Vector 119 Occ=0.000000D+00 E= 1.489454D+00
MO Center= -4.1D-03, 2.9D-03, -1.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 35.326850 2 C s 126 -35.324821 5 C s
10 -22.333469 1 C s 68 -22.379027 3 C s
97 22.376516 4 C s 155 22.337403 6 C s
69 6.634884 3 C px 156 6.625540 6 C px
35 -6.541897 2 C s 122 6.542430 5 C s
Vector 120 Occ=0.000000D+00 E= 1.500249D+00
MO Center= -4.0D-03, 2.8D-03, 1.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.463237 1 C dyz 115 2.462226 4 C dyz
84 2.185614 3 C dxz 171 2.185814 6 C dxz
46 -1.841950 2 C pz 133 1.841889 5 C pz
42 1.657729 2 C pz 129 -1.657745 5 C pz
57 -1.493008 2 C dyz 144 -1.493793 5 C dyz
Vector 121 Occ=0.000000D+00 E= 1.524542D+00
MO Center= -5.6D-03, 4.7D-03, 2.2D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.685455 1 C s 97 -4.679765 4 C s
68 -4.644361 3 C s 155 4.647888 6 C s
177 -2.534300 7 H s 187 2.535725 8 H s
197 2.529191 9 H s 207 -2.536319 10 H s
16 1.900244 1 C py 103 1.892203 4 C py
Vector 122 Occ=0.000000D+00 E= 1.544439D+00
MO Center= -4.9D-03, 2.5D-03, 8.9D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.555915 2 C px 127 6.565726 5 C px
10 4.537280 1 C s 97 -4.529625 4 C s
68 -4.260065 3 C s 155 4.233109 6 C s
41 -3.172861 2 C py 128 -3.174051 5 C py
27 2.692001 1 C dyy 114 -2.699957 4 C dyy
Vector 123 Occ=0.000000D+00 E= 1.546085D+00
MO Center= -2.4D-02, 1.3D-02, 2.8D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.916718 2 C s 126 -12.916763 5 C s
155 11.181034 6 C s 10 -11.052778 1 C s
68 -11.088963 3 C s 97 10.959496 4 C s
41 -6.181629 2 C py 128 -6.111160 5 C py
99 5.289683 4 C py 12 5.188928 1 C py
Vector 124 Occ=0.000000D+00 E= 1.549216D+00
MO Center= 1.6D-02, -6.7D-03, 4.5D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.660784 2 C px 131 -14.622240 5 C px
103 -9.957326 4 C py 16 9.875533 1 C py
132 7.344428 5 C py 45 -7.270735 2 C py
74 -7.265260 3 C py 161 7.160212 6 C py
73 -6.987532 3 C px 160 6.972763 6 C px
Vector 125 Occ=0.000000D+00 E= 1.553299D+00
MO Center= -2.9D-03, 2.6D-03, -4.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.328410 2 C dxz 142 -3.328436 5 C dxz
84 2.461445 3 C dxz 171 -2.455620 6 C dxz
26 2.000084 1 C dxz 113 -2.002120 4 C dxz
57 -1.662815 2 C dyz 144 1.659751 5 C dyz
28 -1.570241 1 C dyz 115 1.572575 4 C dyz
Vector 126 Occ=0.000000D+00 E= 1.632125D+00
MO Center= -7.3D-02, 3.7D-02, 8.2D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.930488 2 C s 126 -19.935232 5 C s
68 -12.055893 3 C s 97 12.064371 4 C s
10 -11.951607 1 C s 155 11.952685 6 C s
12 5.632617 1 C py 69 5.588111 3 C px
99 5.603906 4 C py 156 5.584451 6 C px
Vector 127 Occ=0.000000D+00 E= 1.645891D+00
MO Center= 6.2D-02, -3.3D-02, 1.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -3.399552 3 C dxy 170 -3.257080 6 C dxy
40 3.209003 2 C px 127 -3.129869 5 C px
155 -2.674500 6 C s 44 2.209982 2 C px
131 -2.181605 5 C px 68 -2.150701 3 C s
114 1.782471 4 C dyy 10 1.754103 1 C s
Vector 128 Occ=0.000000D+00 E= 1.646001D+00
MO Center= -1.6D-03, 4.7D-03, -7.9D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.531164 2 C s 130 11.511286 5 C s
14 -3.851705 1 C s 101 -3.868659 4 C s
10 3.721215 1 C s 72 -3.658238 3 C s
159 -3.673378 6 C s 97 3.634505 4 C s
68 3.193476 3 C s 39 -3.163493 2 C s
Vector 129 Occ=0.000000D+00 E= 1.805239D+00
MO Center= -4.3D-03, 2.9D-03, -3.3D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.048212 7 H s 186 -3.057020 8 H s
196 -3.056341 9 H s 206 -3.049753 10 H s
27 2.881950 1 C dyy 114 2.887185 4 C dyy
43 -2.417438 2 C s 130 -2.418422 5 C s
82 2.400066 3 C dxx 169 2.393417 6 C dxx
Vector 130 Occ=0.000000D+00 E= 1.829338D+00
MO Center= -3.5D-03, 2.5D-03, 2.2D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.674723 1 C dxy 112 -3.678010 4 C dxy
176 3.606677 7 H s 186 -3.606826 8 H s
196 -3.605243 9 H s 206 3.611771 10 H s
10 -3.338440 1 C s 40 -3.341068 2 C px
68 3.351130 3 C s 155 -3.349732 6 C s
Vector 131 Occ=0.000000D+00 E= 1.881966D+00
MO Center= -4.3D-03, 2.6D-03, 1.7D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.759664 1 C s 68 -7.775121 3 C s
97 7.777363 4 C s 155 -7.762608 6 C s
40 7.489451 2 C px 127 -7.495455 5 C px
69 4.487255 3 C px 156 -4.479187 6 C px
41 -3.744428 2 C py 128 3.737404 5 C py
Vector 132 Occ=0.000000D+00 E= 2.079319D+00
MO Center= -3.8D-03, 2.5D-03, 3.2D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.078782 2 C dxx 140 4.079608 5 C dxx
54 -3.663516 2 C dxy 141 -3.665308 5 C dxy
43 3.509664 2 C s 130 3.508959 5 C s
6 -2.468185 1 C s 64 -2.466132 3 C s
93 -2.467402 4 C s 151 -2.470206 6 C s
Vector 133 Occ=0.000000D+00 E= 2.229716D+00
MO Center= -7.6D-03, 5.0D-03, 3.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.873299 1 C s 151 -6.871102 6 C s
64 6.832288 3 C s 93 -6.830319 4 C s
27 6.672678 1 C dyy 169 -6.695539 6 C dxx
82 6.631368 3 C dxx 114 -6.607674 4 C dyy
176 -5.838979 7 H s 206 5.837596 10 H s
Vector 134 Occ=0.000000D+00 E= 2.268028D+00
MO Center= -1.4D-03, 1.7D-03, -5.1D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 10.978868 8 H s 196 -10.976222 9 H s
82 -10.920762 3 C dxx 176 -10.941001 7 H s
206 10.938576 10 H s 169 -10.871824 6 C dxx
27 10.331880 1 C dyy 114 10.372004 4 C dyy
25 -7.499167 1 C dxy 112 -7.522799 4 C dxy
Vector 135 Occ=0.000000D+00 E= 2.523760D+00
MO Center= -2.8D-03, 2.5D-03, -2.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.268632 2 C s 126 -15.268165 5 C s
10 -10.244293 1 C s 68 -10.280527 3 C s
97 10.277926 4 C s 155 10.246342 6 C s
176 -7.066149 7 H s 186 -7.100622 8 H s
196 7.099806 9 H s 206 7.068895 10 H s
Vector 136 Occ=0.000000D+00 E= 2.629799D+00
MO Center= -4.0D-03, 2.7D-03, 1.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.629687 2 C pz 125 0.629724 5 C pz
9 0.623286 1 C pz 67 0.623544 3 C pz
96 0.623656 4 C pz 154 0.623416 6 C pz
34 -0.538838 2 C pz 121 -0.538933 5 C pz
5 -0.533069 1 C pz 63 -0.533430 3 C pz
Vector 137 Occ=0.000000D+00 E= 2.713278D+00
MO Center= -6.9D-03, 4.4D-03, 2.4D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.101745 7 H s 186 -2.089886 8 H s
196 -2.097965 9 H s 206 2.092972 10 H s
10 1.623774 1 C s 97 -1.614149 4 C s
68 -1.599099 3 C s 155 1.594519 6 C s
69 1.455095 3 C px 156 1.455450 6 C px
Vector 138 Occ=0.000000D+00 E= 2.721960D+00
MO Center= -4.2D-03, 3.1D-03, 2.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.680120 2 C pz 125 -0.680187 5 C pz
9 0.639969 1 C pz 67 0.639779 3 C pz
96 -0.639562 4 C pz 154 -0.639695 6 C pz
34 -0.565493 2 C pz 121 0.565553 5 C pz
5 -0.523314 1 C pz 63 -0.523248 3 C pz
Vector 139 Occ=0.000000D+00 E= 2.754242D+00
MO Center= -3.1D-03, 2.4D-03, 2.4D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.994232 2 C pz 125 0.994129 5 C pz
34 -0.749610 2 C pz 121 -0.749515 5 C pz
42 -0.515150 2 C pz 129 -0.515046 5 C pz
9 -0.487988 1 C pz 67 -0.488847 3 C pz
96 -0.489003 4 C pz 154 -0.488103 6 C pz
Vector 140 Occ=0.000000D+00 E= 2.807717D+00
MO Center= -5.2D-03, 3.5D-03, 1.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.856760 1 C pz 67 -0.855779 3 C pz
96 -0.855902 4 C pz 154 0.856787 6 C pz
5 -0.628945 1 C pz 63 0.628323 3 C pz
92 0.628382 4 C pz 150 -0.628971 6 C pz
55 0.620810 2 C dxz 142 0.621227 5 C dxz
Vector 141 Occ=0.000000D+00 E= 2.809007D+00
MO Center= -1.6D-03, 1.2D-03, 2.0D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.007895 2 C s 126 1.998279 5 C s
176 -1.746100 7 H s 186 -1.745598 8 H s
196 -1.746920 9 H s 206 -1.737615 10 H s
43 -1.699188 2 C s 130 -1.698030 5 C s
12 1.304792 1 C py 99 -1.306464 4 C py
Vector 142 Occ=0.000000D+00 E= 2.996775D+00
MO Center= -1.8D-02, 9.8D-03, 9.0D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.607564 6 C s 10 1.597112 1 C s
68 -1.542907 3 C s 97 -1.535757 4 C s
83 -0.996861 3 C dxy 170 0.990744 6 C dxy
25 0.885156 1 C dxy 112 -0.882305 4 C dxy
24 -0.700046 1 C dxx 40 0.687598 2 C px
Vector 143 Occ=0.000000D+00 E= 3.019935D+00
MO Center= 1.0D-02, -4.4D-03, -1.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.081781 2 C s 126 6.081953 5 C s
68 -2.863420 3 C s 97 -2.861837 4 C s
10 -2.826707 1 C s 155 -2.833672 6 C s
69 2.497000 3 C px 99 -2.493675 4 C py
12 2.479187 1 C py 156 -2.489008 6 C px
Vector 144 Occ=0.000000D+00 E= 3.123914D+00
MO Center= -8.6D-03, 5.0D-03, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675790 2 C dxz 142 -1.670600 5 C dxz
171 -1.185515 6 C dxz 84 1.179126 3 C dxz
9 1.130587 1 C pz 67 -1.126348 3 C pz
96 1.124745 4 C pz 154 -1.129074 6 C pz
28 -0.962543 1 C dyz 115 0.961865 4 C dyz
Vector 145 Occ=0.000000D+00 E= 3.129947D+00
MO Center= -1.1D-03, 1.3D-03, 1.2D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.830663 3 C dxz 165 0.828497 6 C dxz
22 -0.733225 1 C dyz 109 -0.736171 4 C dyz
142 0.558744 5 C dxz 55 0.547037 2 C dxz
39 -0.492388 2 C s 126 0.491882 5 C s
49 -0.445412 2 C dxz 136 -0.446292 5 C dxz
Vector 146 Occ=0.000000D+00 E= 3.147221D+00
MO Center= -4.9D-03, 3.4D-03, -4.7D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.143718 2 C s 130 4.143644 5 C s
54 1.832158 2 C dxy 141 1.828867 5 C dxy
14 -1.709455 1 C s 72 -1.705707 3 C s
101 -1.709631 4 C s 159 -1.705605 6 C s
176 -1.600046 7 H s 186 -1.593389 8 H s
Vector 147 Occ=0.000000D+00 E= 3.163581D+00
MO Center= 3.6D-04, 8.3D-04, 4.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.907830 7 H s 186 1.894704 8 H s
196 1.902320 9 H s 206 1.896615 10 H s
35 1.583781 2 C s 122 1.582179 5 C s
53 1.525962 2 C dxx 140 1.527177 5 C dxx
43 1.485248 2 C s 130 1.485454 5 C s
Vector 148 Occ=0.000000D+00 E= 3.164632D+00
MO Center= 7.0D-04, 4.6D-04, 1.6D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.262874 2 C pz 125 -1.262733 5 C pz
115 0.873731 4 C dyz 28 0.865282 1 C dyz
84 0.851934 3 C dxz 171 0.841953 6 C dxz
34 -0.768378 2 C pz 121 0.768331 5 C pz
67 -0.663817 3 C pz 96 0.662997 4 C pz
Vector 149 Occ=0.000000D+00 E= 3.191025D+00
MO Center= 8.7D-03, -3.5D-03, 1.2D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.710976 4 C dyz 22 0.702665 1 C dyz
80 0.695072 3 C dyz 138 -0.680840 5 C dyz
51 0.676871 2 C dyz 167 -0.677047 6 C dyz
115 0.467132 4 C dyz 28 -0.457394 1 C dyz
155 0.406966 6 C s 10 -0.397837 1 C s
Vector 150 Occ=0.000000D+00 E= 3.211039D+00
MO Center= -9.5D-03, 5.0D-03, 1.7D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.201174 4 C s 155 1.196243 6 C s
10 1.176386 1 C s 68 -1.181032 3 C s
36 0.939801 2 C px 123 0.937784 5 C px
156 0.800427 6 C px 69 0.795279 3 C px
127 0.754731 5 C px 40 0.749698 2 C px
Vector 151 Occ=0.000000D+00 E= 3.218899D+00
MO Center= -1.9D-02, 1.1D-02, 2.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.915584 6 C dyz 80 -0.904316 3 C dyz
55 0.853687 2 C dxz 142 0.854665 5 C dxz
20 0.740631 1 C dxz 107 0.735496 4 C dxz
22 0.538600 1 C dyz 109 0.526621 4 C dyz
28 -0.479308 1 C dyz 115 -0.470384 4 C dyz
Vector 152 Occ=0.000000D+00 E= 3.225790D+00
MO Center= -2.1D-02, 1.2D-02, -1.2D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.903903 1 C s 155 -3.897048 6 C s
68 -3.740615 3 C s 97 3.734868 4 C s
176 3.132530 7 H s 206 -3.142908 10 H s
186 -3.075590 8 H s 196 3.067713 9 H s
12 -2.952558 1 C py 156 -2.887491 6 C px
Vector 153 Occ=0.000000D+00 E= 3.255415D+00
MO Center= 1.1D-02, -4.7D-03, 1.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 26.323929 2 C s 126 -26.321523 5 C s
68 -14.894891 3 C s 97 14.893010 4 C s
10 -14.805420 1 C s 155 14.807814 6 C s
69 8.356147 3 C px 156 8.304162 6 C px
99 8.126699 4 C py 12 8.080050 1 C py
Vector 154 Occ=0.000000D+00 E= 3.269579D+00
MO Center= -4.5D-03, 3.1D-03, 4.6D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.784191 1 C dxz 107 -0.782872 4 C dxz
84 -0.707682 3 C dxz 171 0.705182 6 C dxz
49 -0.692871 2 C dxz 136 0.693291 5 C dxz
78 0.651924 3 C dxz 165 -0.652235 6 C dxz
55 0.620943 2 C dxz 142 -0.620472 5 C dxz
Vector 155 Occ=0.000000D+00 E= 3.341287D+00
MO Center= -9.1D-03, 5.7D-03, 1.9D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.617529 1 C s 64 1.610348 3 C s
93 1.609444 4 C s 151 1.611343 6 C s
53 -1.121114 2 C dxx 140 -1.122931 5 C dxx
10 -1.057911 1 C s 68 -1.050315 3 C s
97 -1.042734 4 C s 155 -1.026377 6 C s
Vector 156 Occ=0.000000D+00 E= 3.382691D+00
MO Center= -6.2D-04, 6.6D-04, 1.1D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.951292 2 C px 127 3.940513 5 C px
68 -3.830207 3 C s 10 3.798742 1 C s
155 3.810019 6 C s 97 -3.772256 4 C s
41 -1.973788 2 C py 128 -1.970330 5 C py
11 1.743680 1 C px 98 1.738665 4 C px
Vector 157 Occ=0.000000D+00 E= 3.391685D+00
MO Center= -6.2D-03, 3.4D-03, -3.4D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.095291 2 C dyz 138 1.096599 5 C dyz
57 -0.866120 2 C dyz 144 -0.867232 5 C dyz
49 0.547320 2 C dxz 136 0.546720 5 C dxz
28 -0.517517 1 C dyz 171 -0.516738 6 C dxz
84 -0.513477 3 C dxz 115 -0.514273 4 C dyz
Vector 158 Occ=0.000000D+00 E= 3.397773D+00
MO Center= -1.5D-03, 1.6D-03, 2.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.817841 1 C s 97 -3.824386 4 C s
68 -3.726076 3 C s 155 3.725393 6 C s
40 3.281040 2 C px 127 3.282583 5 C px
41 -1.633842 2 C py 128 -1.632493 5 C py
69 1.518260 3 C px 156 1.518202 6 C px
Vector 159 Occ=0.000000D+00 E= 3.401632D+00
MO Center= -7.3D-03, 4.6D-03, 5.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.995068 1 C s 68 10.010957 3 C s
155 -10.030308 6 C s 97 -9.972854 4 C s
39 -6.633823 2 C s 126 6.631337 5 C s
12 -4.669794 1 C py 99 -4.659278 4 C py
69 -4.089125 3 C px 156 -4.099471 6 C px
Vector 160 Occ=0.000000D+00 E= 3.411351D+00
MO Center= -3.1D-03, 3.4D-03, 1.2D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.200480 1 C s 68 -6.210903 3 C s
97 6.216125 4 C s 155 -6.205126 6 C s
12 -3.058008 1 C py 69 3.056323 3 C px
99 3.061519 4 C py 156 -3.055199 6 C px
40 2.663699 2 C px 127 -2.670214 5 C px
Vector 161 Occ=0.000000D+00 E= 3.423148D+00
MO Center= -4.6D-03, 3.4D-03, 1.1D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.841827 1 C dxz 107 -0.841429 4 C dxz
80 0.696123 3 C dyz 167 -0.697769 6 C dyz
51 -0.678937 2 C dyz 138 0.678340 5 C dyz
42 0.569279 2 C pz 129 0.569437 5 C pz
26 -0.552290 1 C dxz 113 0.553335 4 C dxz
Vector 162 Occ=0.000000D+00 E= 3.463208D+00
MO Center= -1.9D-03, 1.9D-03, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.832433 2 C dyz 138 -0.832102 5 C dyz
84 0.800025 3 C dxz 171 -0.799012 6 C dxz
78 -0.712851 3 C dxz 165 0.712056 6 C dxz
28 0.687240 1 C dyz 115 -0.687865 4 C dyz
57 -0.654755 2 C dyz 144 0.653423 5 C dyz
Vector 163 Occ=0.000000D+00 E= 3.479030D+00
MO Center= -4.8D-03, 3.1D-03, 3.7D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.898440 1 C s 68 -6.926995 3 C s
97 6.928932 4 C s 155 -6.901179 6 C s
12 -3.886625 1 C py 99 3.896108 4 C py
69 3.721506 3 C px 156 -3.713391 6 C px
40 3.393475 2 C px 127 -3.398699 5 C px
Vector 164 Occ=0.000000D+00 E= 3.502222D+00
MO Center= -3.2D-01, 1.6D-01, -3.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.014037 1 C dyz 167 0.990938 6 C dyz
173 -0.994269 6 C dyz 22 0.955685 1 C dyz
115 0.890693 4 C dyz 109 -0.811122 4 C dyz
84 0.675997 3 C dxz 78 -0.609400 3 C dxz
86 0.582149 3 C dyz 71 -0.541890 3 C pz
Vector 165 Occ=0.000000D+00 E= 3.503484D+00
MO Center= 3.1D-01, -1.6D-01, 2.4D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.111058 3 C dyz 86 -1.030765 3 C dyz
107 1.007570 4 C dxz 113 -0.931969 4 C dxz
20 0.863986 1 C dxz 26 -0.799062 1 C dxz
167 0.735918 6 C dyz 173 -0.644365 6 C dyz
109 0.508678 4 C dyz 115 -0.475488 4 C dyz
Vector 166 Occ=0.000000D+00 E= 3.527004D+00
MO Center= -7.3D-03, 4.6D-03, 2.9D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.457791 2 C s 126 -14.451719 5 C s
10 -12.295185 1 C s 68 -12.238279 3 C s
97 12.241969 4 C s 155 12.283982 6 C s
12 4.636768 1 C py 99 4.637511 4 C py
69 4.547065 3 C px 156 4.566136 6 C px
Vector 167 Occ=0.000000D+00 E= 3.560296D+00
MO Center= -1.9D-03, 1.7D-03, -5.2D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.382674 2 C px 127 -5.409534 5 C px
25 -4.522765 1 C dxy 112 -4.528449 4 C dxy
68 -4.447899 3 C s 97 4.446542 4 C s
169 -4.371155 6 C dxx 82 -4.341670 3 C dxx
10 4.271452 1 C s 155 -4.274027 6 C s
Vector 168 Occ=0.000000D+00 E= 3.581482D+00
MO Center= -5.3D-03, 3.3D-03, 2.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.061438 5 C s 39 4.035179 2 C s
43 -2.479559 2 C s 130 -2.477433 5 C s
97 -1.916917 4 C s 155 -1.913361 6 C s
10 -1.892735 1 C s 68 -1.892844 3 C s
35 -1.657627 2 C s 122 -1.659523 5 C s
Vector 169 Occ=0.000000D+00 E= 3.618883D+00
MO Center= -1.0D-03, 1.3D-03, 4.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.474412 1 C dyz 115 1.477649 4 C dyz
84 1.447619 3 C dxz 171 1.444561 6 C dxz
42 1.370200 2 C pz 129 -1.370105 5 C pz
57 -1.010484 2 C dyz 144 -1.009929 5 C dyz
13 -0.941208 1 C pz 71 -0.945814 3 C pz
Vector 170 Occ=0.000000D+00 E= 3.632438D+00
MO Center= -4.8D-03, 3.0D-03, 3.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.471798 2 C dxz 142 1.473026 5 C dxz
49 -1.178163 2 C dxz 136 -1.179010 5 C dxz
57 -0.732350 2 C dyz 144 -0.731142 5 C dyz
26 0.624998 1 C dxz 113 0.624751 4 C dxz
51 0.586648 2 C dyz 138 0.585907 5 C dyz
Vector 171 Occ=0.000000D+00 E= 3.661122D+00
MO Center= -3.4D-03, 2.5D-03, 2.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.787819 2 C s 126 -6.788578 5 C s
27 -3.875391 1 C dyy 114 3.888552 4 C dyy
82 -3.482073 3 C dxx 169 3.466052 6 C dxx
6 -3.358521 1 C s 64 -3.371577 3 C s
93 3.371140 4 C s 151 3.359234 6 C s
Vector 172 Occ=0.000000D+00 E= 3.693564D+00
MO Center= -3.8D-03, 3.1D-03, 3.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.003346 2 C dxz 142 -2.002109 5 C dxz
49 -1.154147 2 C dxz 136 1.153492 5 C dxz
57 -0.999471 2 C dyz 144 0.999573 5 C dyz
26 0.982013 1 C dxz 113 -0.983191 4 C dxz
84 0.887622 3 C dxz 171 -0.887984 6 C dxz
Vector 173 Occ=0.000000D+00 E= 3.705960D+00
MO Center= -5.5D-03, 3.1D-03, 1.7D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.349456 2 C s 130 5.346943 5 C s
53 4.051915 2 C dxx 140 4.056859 5 C dxx
54 -3.606432 2 C dxy 141 -3.600062 5 C dxy
6 -2.842960 1 C s 64 -2.847085 3 C s
93 -2.845144 4 C s 151 -2.847654 6 C s
Vector 174 Occ=0.000000D+00 E= 3.718441D+00
MO Center= 2.2D-03, 2.5D-04, 1.7D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.394763 2 C s 126 -11.395796 5 C s
68 -7.364869 3 C s 97 7.351133 4 C s
10 -7.303151 1 C s 155 7.314414 6 C s
82 5.608155 3 C dxx 169 -5.551219 6 C dxx
186 -5.117916 8 H s 196 5.095947 9 H s
Vector 175 Occ=0.000000D+00 E= 3.738993D+00
MO Center= -4.4D-03, 2.3D-04, 1.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -2.039847 4 C dxy 25 2.010391 1 C dxy
196 -1.905242 9 H s 176 1.868676 7 H s
206 1.847030 10 H s 169 -1.833489 6 C dxx
186 -1.808339 8 H s 82 1.787380 3 C dxx
141 -1.729608 5 C dxy 54 1.707441 2 C dxy
Vector 176 Occ=0.000000D+00 E= 3.760201D+00
MO Center= -6.7D-03, 7.5D-03, -1.1D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.021625 1 C s 68 -7.976661 3 C s
155 -8.014477 6 C s 97 7.967387 4 C s
27 -5.436525 1 C dyy 114 -5.387500 4 C dyy
82 5.352280 3 C dxx 169 5.378070 6 C dxx
176 4.730183 7 H s 186 -4.688620 8 H s
Vector 177 Occ=0.000000D+00 E= 3.900062D+00
MO Center= -4.7D-03, 3.3D-03, 7.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.317035 2 C s 126 -6.317757 5 C s
54 -4.949071 2 C dxy 141 4.942716 5 C dxy
83 4.475293 3 C dxy 170 -4.465511 6 C dxy
53 4.365685 2 C dxx 140 -4.366729 5 C dxx
176 -3.837307 7 H s 186 -3.838170 8 H s
Vector 178 Occ=0.000000D+00 E= 3.943411D+00
MO Center= 5.7D-03, -1.3D-03, 2.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.656593 2 C s 126 -0.656583 5 C s
181 -0.568197 7 H pz 191 0.570323 8 H pz
201 0.570965 9 H pz 211 -0.567062 10 H pz
10 -0.479117 1 C s 155 0.477598 6 C s
84 0.471621 3 C dxz 171 0.470694 6 C dxz
Vector 179 Occ=0.000000D+00 E= 3.965541D+00
MO Center= -1.5D-02, 9.2D-03, 3.5D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.578178 7 H pz 201 0.574174 9 H pz
211 0.573422 10 H pz 191 0.569879 8 H pz
184 -0.510704 7 H pz 204 -0.508385 9 H pz
194 -0.504210 8 H pz 214 -0.506439 10 H pz
22 -0.484110 1 C dyz 28 0.483376 1 C dyz
Vector 180 Occ=0.000000D+00 E= 3.969401D+00
MO Center= -2.3D-03, 4.9D-04, -6.0D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -5.462059 7 H s 186 5.457698 8 H s
196 -5.450988 9 H s 206 5.467275 10 H s
27 5.417119 1 C dyy 114 5.405038 4 C dyy
82 -4.756147 3 C dxx 169 -4.757691 6 C dxx
6 3.710289 1 C s 64 -3.719462 3 C s
Vector 181 Occ=0.000000D+00 E= 3.981895D+00
MO Center= -1.1D-02, 5.3D-03, 4.5D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.615266 3 C dxz 171 -0.616685 6 C dxz
211 0.581945 10 H pz 181 -0.577605 7 H pz
191 0.579575 8 H pz 201 -0.575863 9 H pz
28 -0.549568 1 C dyz 115 0.549695 4 C dyz
214 -0.540167 10 H pz 184 0.536216 7 H pz
Vector 182 Occ=0.000000D+00 E= 3.984743D+00
MO Center= -5.1D-03, 5.1D-03, 3.1D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.359335 1 C s 68 -4.360771 3 C s
97 -4.342436 4 C s 155 4.355123 6 C s
40 2.714934 2 C px 127 2.700530 5 C px
41 -1.357933 2 C py 128 -1.348512 5 C py
11 1.297943 1 C px 98 1.293346 4 C px
Vector 183 Occ=0.000000D+00 E= 4.006947D+00
MO Center= 1.5D-03, -3.8D-04, 4.4D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.608271 7 H pz 191 0.610902 8 H pz
201 -0.610265 9 H pz 211 -0.609284 10 H pz
184 -0.562585 7 H pz 194 -0.564956 8 H pz
204 0.564405 9 H pz 214 0.563455 10 H pz
13 0.433730 1 C pz 71 0.434758 3 C pz
Vector 184 Occ=0.000000D+00 E= 4.032392D+00
MO Center= -2.2D-02, 1.2D-02, -3.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.649409 7 H s 206 3.652781 10 H s
186 3.579024 8 H s 196 3.579548 9 H s
27 -2.857747 1 C dyy 169 -2.843371 6 C dxx
82 -2.805770 3 C dxx 114 -2.819798 4 C dyy
39 -2.725095 2 C s 126 -2.724632 5 C s
Vector 185 Occ=0.000000D+00 E= 4.045287D+00
MO Center= 1.4D-02, -5.8D-03, 1.0D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -2.723777 8 H s 196 -2.714341 9 H s
176 2.611900 7 H s 206 2.623356 10 H s
65 1.557281 3 C px 152 1.515914 6 C px
95 -1.493088 4 C py 114 1.495929 4 C dyy
8 -1.449052 1 C py 27 -1.415764 1 C dyy
Vector 186 Occ=0.000000D+00 E= 4.087613D+00
MO Center= -3.0D-03, 3.1D-03, 3.4D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.486977 1 C s 97 2.496149 4 C s
68 2.480934 3 C s 155 2.477831 6 C s
39 -2.054938 2 C s 126 -2.056096 5 C s
43 2.027955 2 C s 130 2.026574 5 C s
53 1.570504 2 C dxx 140 1.572243 5 C dxx
Vector 187 Occ=0.000000D+00 E= 4.181917D+00
MO Center= -7.0D-03, 3.6D-03, 3.5D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.903293 3 C py 157 1.905663 6 C py
11 1.432061 1 C px 54 -1.427469 2 C dxy
98 1.427756 4 C px 141 1.427133 5 C dxy
53 1.277078 2 C dxx 140 -1.278861 5 C dxx
12 1.266196 1 C py 99 1.268169 4 C py
Vector 188 Occ=0.000000D+00 E= 4.195064D+00
MO Center= -7.4D-03, 4.2D-03, 2.4D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.191946 2 C px 127 -9.191115 5 C px
10 8.409612 1 C s 68 -8.374874 3 C s
97 8.372700 4 C s 155 -8.413474 6 C s
11 4.765816 1 C px 98 -4.763399 4 C px
41 -4.586396 2 C py 128 4.587793 5 C py
Vector 189 Occ=0.000000D+00 E= 4.214145D+00
MO Center= 4.0D-04, 6.8D-04, 3.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.177867 2 C s 126 -7.176451 5 C s
82 5.407115 3 C dxx 169 -5.372114 6 C dxx
186 -5.298779 8 H s 196 5.302594 9 H s
176 -5.270374 7 H s 206 5.265365 10 H s
114 -5.197693 4 C dyy 27 5.165900 1 C dyy
Vector 190 Occ=0.000000D+00 E= 4.256739D+00
MO Center= -2.7D-03, 2.2D-03, 1.6D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.857478 3 C dxx 169 1.853114 6 C dxx
36 1.740026 2 C px 123 1.741436 5 C px
186 1.486097 8 H s 206 -1.480928 10 H s
196 1.468590 9 H s 176 -1.459765 7 H s
27 1.435326 1 C dyy 114 -1.441835 4 C dyy
Vector 191 Occ=0.000000D+00 E= 4.452592D+00
MO Center= -2.2D-02, 1.2D-02, 1.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.258000 2 C s 126 -5.258268 5 C s
10 -3.617585 1 C s 155 3.620133 6 C s
68 -3.562844 3 C s 97 3.561386 4 C s
176 2.105622 7 H s 206 -2.110088 10 H s
186 2.075710 8 H s 196 -2.073596 9 H s
Vector 192 Occ=0.000000D+00 E= 4.503891D+00
MO Center= 1.5D-02, -6.6D-03, 1.3D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.453107 2 C px 131 -3.462233 5 C px
68 -3.099018 3 C s 97 3.099588 4 C s
10 3.041289 1 C s 155 -3.042182 6 C s
16 2.103160 1 C py 103 -2.101296 4 C py
95 -1.856851 4 C py 186 1.859841 8 H s
Vector 193 Occ=0.000000D+00 E= 4.634923D+00
MO Center= -3.9D-03, 2.8D-03, 1.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.351980 2 C s 130 4.351238 5 C s
10 1.989315 1 C s 68 1.989944 3 C s
97 1.992732 4 C s 155 1.984702 6 C s
39 -1.801485 2 C s 126 -1.800708 5 C s
176 -1.771200 7 H s 186 -1.774969 8 H s
Vector 194 Occ=0.000000D+00 E= 4.833958D+00
MO Center= -1.1D-02, 6.1D-03, 1.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.362103 2 C px 131 -3.364393 5 C px
36 -2.878167 2 C px 123 2.882154 5 C px
82 2.662388 3 C dxx 169 2.631031 6 C dxx
112 2.591024 4 C dxy 25 2.575645 1 C dxy
16 2.217563 1 C py 103 -2.213463 4 C py
Vector 195 Occ=0.000000D+00 E= 4.909568D+00
MO Center= 6.2D-03, -1.4D-03, 3.1D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.720084 1 C s 68 -2.711700 3 C s
97 -2.708281 4 C s 155 2.715021 6 C s
40 2.497395 2 C px 127 2.493092 5 C px
41 -1.245573 2 C py 82 -1.247476 3 C dxx
128 -1.243777 5 C py 169 1.239824 6 C dxx
Vector 196 Occ=0.000000D+00 E= 4.932229D+00
MO Center= -1.5D-02, 7.9D-03, 3.0D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.576448 2 C dxx 140 2.571968 5 C dxx
54 -2.048470 2 C dxy 141 -2.049693 5 C dxy
35 1.996024 2 C s 122 1.995804 5 C s
6 -1.643447 1 C s 64 -1.634352 3 C s
93 -1.639859 4 C s 151 -1.637686 6 C s
Vector 197 Occ=0.000000D+00 E= 4.997382D+00
MO Center= -1.4D-02, 8.1D-03, 1.8D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.540892 1 C dyy 114 -3.468048 4 C dyy
169 -3.034050 6 C dxx 176 -2.992453 7 H s
206 2.991766 10 H s 82 2.951941 3 C dxx
186 -2.929282 8 H s 196 2.929589 9 H s
170 -2.574578 6 C dxy 83 2.541840 3 C dxy
Vector 198 Occ=0.000000D+00 E= 5.028748D+00
MO Center= 1.3D-02, -6.1D-03, 2.8D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.154164 2 C px 127 -4.156104 5 C px
82 -3.799395 3 C dxx 169 -3.746084 6 C dxx
114 3.640739 4 C dyy 27 3.579643 1 C dyy
186 2.866374 8 H s 196 -2.866787 9 H s
176 -2.814807 7 H s 206 2.814504 10 H s
Vector 199 Occ=0.000000D+00 E= 5.102615D+00
MO Center= -4.0D-03, 2.8D-03, 2.0D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.979271 2 C dxx 140 -3.980014 5 C dxx
54 -3.908496 2 C dxy 141 3.905159 5 C dxy
6 -2.368833 1 C s 64 -2.370040 3 C s
93 2.368873 4 C s 151 2.367973 6 C s
35 2.108904 2 C s 122 -2.108278 5 C s
Vector 200 Occ=0.000000D+00 E= 8.480051D+00
MO Center= -1.2D-03, 1.5D-03, 1.5D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.223458 1 C s 64 3.233205 3 C s
93 3.233570 4 C s 151 3.222476 6 C s
35 3.101251 2 C s 122 3.100988 5 C s
39 1.991236 2 C s 126 1.991295 5 C s
43 -1.870770 2 C s 130 -1.870688 5 C s
Vector 201 Occ=0.000000D+00 E= 8.706863D+00
MO Center= -5.4D-03, 3.6D-03, 7.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.539068 1 C s 64 -3.538903 3 C s
93 -3.532806 4 C s 151 3.544229 6 C s
10 2.861884 1 C s 68 -2.864738 3 C s
97 -2.862868 4 C s 155 2.863860 6 C s
21 -1.627932 1 C dyy 79 1.621890 3 C dyy
Vector 202 Occ=0.000000D+00 E= 8.714705D+00
MO Center= -6.1D-03, 3.8D-03, 1.9D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.565165 2 C s 126 -4.564845 5 C s
35 3.896995 2 C s 122 -3.896891 5 C s
6 2.296108 1 C s 64 2.278548 3 C s
93 -2.288586 4 C s 151 -2.286722 6 C s
52 -1.880016 2 C dzz 139 1.879968 5 C dzz
Vector 203 Occ=0.000000D+00 E= 8.902699D+00
MO Center= -1.3D-02, 7.3D-03, 7.4D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.601621 1 C s 155 -4.602444 6 C s
68 -4.554735 3 C s 97 4.554201 4 C s
44 3.728828 2 C px 131 -3.728457 5 C px
6 3.067170 1 C s 151 -3.068127 6 C s
64 -3.045923 3 C s 93 3.045482 4 C s
Vector 204 Occ=0.000000D+00 E= 8.963679D+00
MO Center= 6.5D-03, -2.7D-03, 1.5D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.753213 2 C s 126 -6.755131 5 C s
68 -5.178768 3 C s 97 5.179636 4 C s
10 -5.126771 1 C s 155 5.128276 6 C s
64 -2.738072 3 C s 93 2.738229 4 C s
6 -2.705023 1 C s 151 2.706532 6 C s
Vector 205 Occ=0.000000D+00 E= 9.024546D+00
MO Center= -5.7D-03, 4.0D-03, 1.8D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.837024 2 C s 130 5.836822 5 C s
39 -5.118176 2 C s 126 -5.115715 5 C s
35 -3.662558 2 C s 122 -3.661833 5 C s
10 2.961736 1 C s 68 2.954488 3 C s
97 2.952362 4 C s 155 2.959798 6 C s
Vector 206 Occ=0.000000D+00 E= 3.424966D+01
MO Center= -3.7D-03, 2.6D-03, 2.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.606046 2 C s 130 4.606042 5 C s
39 -3.973899 2 C s 126 -3.973880 5 C s
35 -3.162308 2 C s 122 -3.162494 5 C s
31 2.537594 2 C s 118 2.537745 5 C s
6 -2.423926 1 C s 64 -2.426205 3 C s
Vector 207 Occ=0.000000D+00 E= 3.478443D+01
MO Center= -4.8D-03, 3.3D-03, 6.9D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.168284 1 C s 64 -3.166462 3 C s
93 -3.165352 4 C s 151 3.168875 6 C s
10 3.140386 1 C s 68 -3.137532 3 C s
97 -3.138682 4 C s 155 3.139733 6 C s
2 -2.243855 1 C s 60 2.242625 3 C s
Vector 208 Occ=0.000000D+00 E= 3.595408D+01
MO Center= -6.2D-03, 4.0D-03, 1.5D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.625494 2 C s 122 -3.625202 5 C s
39 3.417820 2 C s 126 -3.417727 5 C s
31 -2.478911 2 C s 118 2.478729 5 C s
10 2.374553 1 C s 68 2.369518 3 C s
97 -2.369207 4 C s 155 -2.374999 6 C s
Vector 209 Occ=0.000000D+00 E= 3.644783D+01
MO Center= -4.2D-03, 2.5D-03, 1.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.571070 2 C s 130 -5.570712 5 C s
39 5.345076 2 C s 126 5.347845 5 C s
10 -3.672177 1 C s 97 -3.673606 4 C s
68 -3.636135 3 C s 155 -3.639482 6 C s
6 -3.232155 1 C s 93 -3.234247 4 C s
Vector 210 Occ=0.000000D+00 E= 3.648301D+01
MO Center= -4.2D-03, 2.9D-03, 6.0D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.710988 3 C s 155 -4.711924 6 C s
10 4.684299 1 C s 97 4.683020 4 C s
44 3.853206 2 C px 131 -3.854176 5 C px
64 -3.744632 3 C s 151 -3.746015 6 C s
6 3.720910 1 C s 93 3.719867 4 C s
Vector 211 Occ=0.000000D+00 E= 3.720042D+01
MO Center= -1.8D-03, 2.2D-03, 1.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.709375 2 C s 126 -6.706512 5 C s
10 -4.261139 1 C s 68 -4.273801 3 C s
97 4.272169 4 C s 155 4.258888 6 C s
6 -3.722868 1 C s 64 -3.733992 3 C s
93 3.731397 4 C s 151 3.720646 6 C s
center of mass
--------------
x = -0.00780998 y = 0.00553599 z = 0.00029270
moments of inertia (a.u.)
------------------
218.733645482936 89.854016320116 0.323405953387
89.854016320116 353.862725177145 1.255659407773
0.323405953387 1.255659407773 572.574791476879
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 0.000883 0.156464 0.156464 -0.312045
1 0 1 0 -0.000330 -0.110817 -0.110817 0.221304
1 0 0 1 0.000300 -0.006196 -0.006196 0.012692
2 2 0 0 -22.594164 -114.729204 -114.729204 206.864245
2 1 1 0 -1.138450 25.551954 25.551954 -52.242359
2 1 0 1 -0.006166 0.090359 0.090359 -0.186884
2 0 2 0 -24.302098 -76.300337 -76.300337 128.298576
2 0 1 1 -0.022305 0.353584 0.353584 -0.729473
2 0 0 2 -28.470683 -14.238618 -14.238618 0.006552
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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=C6H4 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.744222 2.402606 -0.008718 0.000123 -0.000117 -0.000147
2 C 0.654817 1.333663 -0.010756 0.000456 0.000762 -0.000073
3 C 2.950809 0.058211 -0.011061 -0.000549 -0.000363 -0.000001
4 C 1.729101 -2.390565 0.014961 0.000012 0.000607 -0.000065
5 C -0.670575 -1.322748 0.011677 -0.000277 -0.000895 0.000142
6 C -2.966849 -0.047929 0.005487 0.000234 0.000012 0.000084
7 H -2.449377 4.326807 -0.005478 -0.000235 0.000536 0.000146
8 H 4.912243 0.651016 -0.030071 0.000499 0.000107 -0.000022
9 H 2.434746 -4.314391 0.037275 0.000230 -0.000518 0.000055
10 H -4.928138 -0.641562 0.001428 -0.000493 -0.000130 -0.000117
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.08 | 54.80 |
----------------------------------------
| WALL | 0.08 | 54.83 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -230.88671832 -1.2D-04 0.00058 0.00018 0.00782 0.01433 1310.3
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 1.38984 0.00024
2 Stretch 1 6 1.44923 0.00040
3 Stretch 1 7 1.08447 0.00058
4 Stretch 2 3 1.38987 0.00013
5 Stretch 2 5 1.57101 0.00046
6 Stretch 3 4 1.44822 0.00010
7 Stretch 3 8 1.08436 0.00051
8 Stretch 4 5 1.38990 0.00014
9 Stretch 4 9 1.08443 0.00057
10 Stretch 5 6 1.38984 0.00024
11 Stretch 6 10 1.08437 0.00051
12 Bend 1 2 3 174.96352 -0.00014
13 Bend 1 2 5 87.49962 0.00001
14 Bend 1 6 5 92.52268 0.00004
15 Bend 1 6 10 133.35374 -0.00003
16 Bend 2 1 6 92.49946 -0.00001
17 Bend 2 1 7 134.14257 0.00003
18 Bend 2 3 4 92.53768 0.00015
19 Bend 2 3 8 134.12858 -0.00005
20 Bend 2 5 4 87.47242 -0.00011
21 Bend 2 5 6 87.47790 -0.00004
22 Bend 3 2 5 87.46390 -0.00014
23 Bend 3 4 5 92.52576 0.00010
24 Bend 3 4 9 133.34498 -0.00007
25 Bend 4 3 8 133.33343 -0.00010
26 Bend 4 5 6 174.95026 -0.00015
27 Bend 5 4 9 134.12872 -0.00003
28 Bend 5 6 10 134.12271 -0.00001
29 Bend 6 1 7 133.35674 -0.00001
30 Torsion 1 2 3 4 -0.11479 -0.00002
31 Torsion 1 2 3 8 179.69673 -0.00001
32 Torsion 1 2 5 4 -179.88358 0.00001
33 Torsion 1 2 5 6 0.14168 0.00001
34 Torsion 1 6 5 2 -0.13587 -0.00001
35 Torsion 1 6 5 4 -0.42259 -0.00001
36 Torsion 2 1 6 5 0.15358 0.00001
37 Torsion 2 1 6 10 -179.53179 0.00002
38 Torsion 2 3 4 5 0.12656 0.00002
39 Torsion 2 3 4 9 -179.62550 0.00001
40 Torsion 2 5 4 3 -0.11196 -0.00001
41 Torsion 2 5 4 9 179.63683 -0.00001
42 Torsion 2 5 6 10 179.54543 -0.00002
43 Torsion 3 2 1 6 -0.13305 -0.00001
44 Torsion 3 2 1 7 179.48830 -0.00002
45 Torsion 3 2 5 4 0.11666 0.00001
46 Torsion 3 2 5 6 -179.85807 0.00001
47 Torsion 3 4 5 6 0.17476 -0.00001
48 Torsion 4 3 2 5 -0.11197 -0.00001
49 Torsion 4 5 6 10 179.25871 -0.00002
50 Torsion 5 2 1 6 -0.13587 -0.00001
51 Torsion 5 2 1 7 179.48548 -0.00003
52 Torsion 5 2 3 8 179.69956 -0.00000
53 Torsion 5 4 3 8 -179.68745 0.00000
54 Torsion 5 6 1 7 -179.47270 0.00003
55 Torsion 6 5 4 9 179.92355 -0.00001
56 Torsion 7 1 6 10 0.84193 0.00003
57 Torsion 8 3 4 9 0.56049 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.96791E-07
Largest S eigenvalue : 8.39416E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.97D-07 1.91D-06 8.39D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1310.6
Time prior to 1st pass: 1310.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230738
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.8867208263 -4.21D+02 1.97D-05 1.04D-05 1330.9
d= 0,ls=0.0,diis 2 -230.8867218542 -1.03D-06 7.57D-06 8.44D-07 1351.2
d= 0,ls=0.0,diis 3 -230.8867217644 8.98D-08 4.29D-06 1.62D-06 1371.5
Total DFT energy = -230.886721764436
One electron energy = -686.339607693101
Coulomb energy = 298.980838628519
Exchange-Corr. energy = -33.963138513399
Nuclear repulsion energy = 190.435185813545
Numeric. integr. density = 40.000017029031
Total iterative time = 60.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.021251D+01
MO Center= -7.1D-01, 3.4D-01, -3.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.356627 6 C s 1 0.349033 1 C s
147 0.285776 6 C s 2 0.279697 1 C s
88 0.188844 4 C s 59 0.186268 3 C s
89 0.151187 4 C s 60 0.149126 3 C s
151 0.030087 6 C s 6 0.029354 1 C s
Vector 2 Occ=2.000000D+00 E=-1.021247D+01
MO Center= 6.9D-01, -3.5D-01, 7.4D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.355358 4 C s 59 0.350327 3 C s
89 0.284966 4 C s 60 0.280939 3 C s
146 -0.189758 6 C s 1 -0.185343 1 C s
147 -0.152307 6 C s 2 -0.148773 1 C s
97 0.025809 4 C s 68 0.025320 3 C s
Vector 3 Occ=2.000000D+00 E=-1.021214D+01
MO Center= -1.1D+00, 5.5D-01, -7.8D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.389445 1 C s 146 -0.381010 6 C s
2 0.311725 1 C s 147 -0.304964 6 C s
59 0.107112 3 C s 88 -0.105928 4 C s
60 0.085702 3 C s 89 -0.084757 4 C s
6 0.037533 1 C s 151 -0.036865 6 C s
Vector 4 Occ=2.000000D+00 E=-1.021211D+01
MO Center= 1.1D+00, -5.2D-01, 8.3D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.388023 3 C s 88 -0.382489 4 C s
60 0.310604 3 C s 89 -0.306166 4 C s
1 -0.107780 1 C s 146 0.105357 6 C s
2 -0.086308 1 C s 147 0.084363 6 C s
68 0.036844 3 C s 97 -0.036439 4 C s
Vector 5 Occ=2.000000D+00 E=-1.019011D+01
MO Center= 2.4D-02, 6.0D-02, -2.1D-04, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.415517 2 C s 117 0.382813 5 C s
31 0.333205 2 C s 118 0.307032 5 C s
43 -0.049998 2 C s 130 -0.048931 5 C s
39 0.046096 2 C s 126 0.043217 5 C s
35 0.025346 2 C s
Vector 6 Occ=2.000000D+00 E=-1.018997D+01
MO Center= -3.3D-02, -5.4D-02, 7.5D-04, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.415631 5 C s 30 0.382936 2 C s
118 -0.332652 5 C s 31 0.306431 2 C s
126 -0.036909 5 C s 39 0.033250 2 C s
122 -0.032989 5 C s 35 0.031022 2 C s
Vector 7 Occ=2.000000D+00 E=-9.285144D-01
MO Center= -3.4D-03, 2.6D-03, 1.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.248194 2 C s 122 0.248177 5 C s
6 0.177608 1 C s 64 0.177822 3 C s
93 0.177829 4 C s 151 0.177607 6 C s
31 -0.094293 2 C s 118 -0.094288 5 C s
2 -0.064367 1 C s 60 -0.064452 3 C s
Vector 8 Occ=2.000000D+00 E=-8.121727D-01
MO Center= -4.3D-03, 3.1D-03, 1.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239891 1 C s 64 -0.239829 3 C s
93 -0.239833 4 C s 151 0.239895 6 C s
36 -0.103296 2 C px 123 -0.103263 5 C px
10 0.089250 1 C s 68 -0.089278 3 C s
97 -0.089233 4 C s 155 0.089256 6 C s
Vector 9 Occ=2.000000D+00 E=-6.750944D-01
MO Center= -5.2D-03, 3.5D-03, 2.1D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.270555 2 C s 122 -0.270565 5 C s
6 0.177393 1 C s 64 0.177103 3 C s
93 -0.177111 4 C s 151 -0.177378 6 C s
10 0.102467 1 C s 68 0.102390 3 C s
97 -0.102396 4 C s 155 -0.102457 6 C s
Vector 10 Occ=2.000000D+00 E=-6.075673D-01
MO Center= -2.8D-03, 2.2D-03, 2.3D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.233223 1 C s 64 -0.233562 3 C s
93 0.233403 4 C s 151 -0.233398 6 C s
36 -0.107517 2 C px 123 0.107503 5 C px
10 0.096744 1 C s 68 -0.096911 3 C s
97 0.096825 4 C s 155 -0.096840 6 C s
Vector 11 Occ=2.000000D+00 E=-5.998959D-01
MO Center= -3.2D-03, 2.5D-03, 2.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.166933 1 C s 35 -0.166886 2 C s
64 0.166647 3 C s 93 0.166873 4 C s
122 -0.166870 5 C s 151 0.166710 6 C s
176 0.102054 7 H s 186 0.102053 8 H s
196 0.102134 9 H s 206 0.101979 10 H s
Vector 12 Occ=2.000000D+00 E=-5.215319D-01
MO Center= -5.3D-03, 3.6D-03, 2.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.141900 3 C px 152 0.141964 6 C px
176 -0.132049 7 H s 186 0.131935 8 H s
196 0.131928 9 H s 206 -0.132059 10 H s
61 0.108108 3 C px 148 0.108167 6 C px
8 -0.103811 1 C py 95 -0.103718 4 C py
Vector 13 Occ=2.000000D+00 E=-4.671187D-01
MO Center= -6.1D-03, 3.2D-03, 2.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.242873 2 C s 122 -0.242143 5 C s
65 -0.131163 3 C px 152 -0.131568 6 C px
6 -0.106478 1 C s 64 -0.106417 3 C s
93 0.106159 4 C s 151 0.106212 6 C s
176 -0.099732 7 H s 186 -0.099657 8 H s
Vector 14 Occ=2.000000D+00 E=-4.664308D-01
MO Center= -2.1D-03, 2.6D-03, 2.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.172392 5 C s 35 0.171347 2 C s
66 0.161325 3 C py 153 -0.161060 6 C py
8 0.134792 1 C py 95 -0.134616 4 C py
62 0.117350 3 C py 149 -0.117150 6 C py
94 -0.100660 4 C px 7 0.100092 1 C px
Vector 15 Occ=2.000000D+00 E=-4.090283D-01
MO Center= -3.5D-03, 2.6D-03, 1.2D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.182129 2 C pz 125 0.182104 5 C pz
9 0.141702 1 C pz 67 0.141821 3 C pz
96 0.141828 4 C pz 154 0.141707 6 C pz
34 0.117283 2 C pz 121 0.117265 5 C pz
42 0.101984 2 C pz 129 0.101975 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.027708D-01
MO Center= -2.7D-03, 2.1D-03, 2.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.177241 2 C px 123 -0.177313 5 C px
65 -0.154301 3 C px 152 0.154182 6 C px
7 -0.130271 1 C px 94 0.130399 4 C px
32 0.119645 2 C px 119 -0.119695 5 C px
61 -0.109865 3 C px 148 0.109775 6 C px
Vector 17 Occ=2.000000D+00 E=-3.966082D-01
MO Center= -5.5D-03, 3.7D-03, 1.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.201976 3 C py 153 0.202195 6 C py
7 -0.152479 1 C px 94 -0.152177 4 C px
62 0.141408 3 C py 149 0.141544 6 C py
8 -0.133674 1 C py 95 -0.133651 4 C py
36 0.108807 2 C px 123 0.108933 5 C px
Vector 18 Occ=2.000000D+00 E=-2.801771D-01
MO Center= -4.0D-03, 2.9D-03, 3.0D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.197659 1 C pz 67 -0.197703 3 C pz
96 -0.197691 4 C pz 154 0.197670 6 C pz
13 0.161137 1 C pz 71 -0.161161 3 C pz
100 -0.161148 4 C pz 158 0.161147 6 C pz
5 0.132048 1 C pz 63 -0.132074 3 C pz
Vector 19 Occ=2.000000D+00 E=-2.505724D-01
MO Center= -4.7D-03, 3.1D-03, 2.7D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.239581 2 C py 124 -0.239631 5 C py
41 0.193574 2 C py 128 -0.193644 5 C py
33 0.159904 2 C py 120 -0.159939 5 C py
10 0.146036 1 C s 68 0.145899 3 C s
97 0.145945 4 C s 155 0.146037 6 C s
Vector 20 Occ=2.000000D+00 E=-2.160797D-01
MO Center= -5.0D-03, 3.3D-03, 1.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.221839 2 C pz 125 -0.221846 5 C pz
42 0.192671 2 C pz 129 -0.192679 5 C pz
13 0.149964 1 C pz 71 0.149763 3 C pz
100 -0.149783 4 C pz 158 -0.149951 6 C pz
9 0.148084 1 C pz 67 0.147844 3 C pz
Vector 21 Occ=0.000000D+00 E=-4.587955D-02
MO Center= -3.4D-03, 2.6D-03, -2.3D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.321582 1 C pz 75 -0.321962 3 C pz
104 0.321825 4 C pz 162 -0.321702 6 C pz
13 0.283858 1 C pz 71 -0.284131 3 C pz
100 0.284028 4 C pz 158 -0.283954 6 C pz
9 0.209950 1 C pz 67 -0.210102 3 C pz
Vector 22 Occ=0.000000D+00 E=-3.310345D-02
MO Center= -4.9D-03, 3.3D-03, -9.1D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.404171 2 C pz 133 0.404080 5 C pz
42 0.312818 2 C pz 129 0.312810 5 C pz
17 -0.282901 1 C pz 75 -0.282393 3 C pz
104 -0.282539 4 C pz 162 -0.282683 6 C pz
38 0.228385 2 C pz 125 0.228378 5 C pz
Vector 23 Occ=0.000000D+00 E=-2.040257D-03
MO Center= -1.7D-03, 1.2D-03, 1.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.306966 2 C s 130 5.306579 5 C s
178 -2.183749 7 H s 188 -2.185573 8 H s
198 -2.185867 9 H s 208 -2.184268 10 H s
16 1.972285 1 C py 103 -1.973648 4 C py
73 1.953292 3 C px 160 -1.952251 6 C px
Vector 24 Occ=0.000000D+00 E= 3.513007D-03
MO Center= -4.2D-03, 3.7D-03, 3.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.954684 7 H s 188 1.954844 8 H s
198 -1.953769 9 H s 208 -1.954500 10 H s
73 -1.279210 3 C px 160 -1.278563 6 C px
15 0.954669 1 C px 102 0.955203 4 C px
14 -0.919974 1 C s 72 -0.920565 3 C s
Vector 25 Occ=0.000000D+00 E= 8.098960D-03
MO Center= -6.0D-03, 4.0D-03, 7.2D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.118834 7 H s 188 -2.116023 8 H s
198 -2.116415 9 H s 208 2.118319 10 H s
73 1.169802 3 C px 160 1.172217 6 C px
16 -1.149021 1 C py 103 -1.146646 4 C py
44 0.693946 2 C px 131 0.692951 5 C px
Vector 26 Occ=0.000000D+00 E= 2.945569D-02
MO Center= -3.6D-03, 2.6D-03, 5.4D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.285572 7 H s 188 4.286712 8 H s
198 -4.287028 9 H s 208 4.285673 10 H s
16 4.111892 1 C py 103 -4.112985 4 C py
44 3.845770 2 C px 131 -3.847503 5 C px
73 -3.322132 3 C px 160 3.320899 6 C px
Vector 27 Occ=0.000000D+00 E= 5.510191D-02
MO Center= -3.8D-03, 4.0D-03, 1.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.693628 2 C s 130 15.687987 5 C s
14 -7.215679 1 C s 72 -7.224040 3 C s
101 -7.228587 4 C s 159 -7.219396 6 C s
73 2.952097 3 C px 160 -2.953617 6 C px
15 -2.436452 1 C px 102 2.438064 4 C px
Vector 28 Occ=0.000000D+00 E= 5.706314D-02
MO Center= -5.3D-03, 2.1D-03, 6.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.770859 5 C s 43 3.748838 2 C s
178 3.330647 7 H s 188 3.329895 8 H s
198 -3.329565 9 H s 208 -3.329866 10 H s
16 -2.865112 1 C py 103 -2.860723 4 C py
14 2.251564 1 C s 72 2.250838 3 C s
Vector 29 Occ=0.000000D+00 E= 5.955336D-02
MO Center= -2.6D-03, 2.3D-03, -2.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.485882 1 C pz 75 0.485720 3 C pz
104 0.485112 4 C pz 162 0.485450 6 C pz
46 -0.215276 2 C pz 133 -0.214510 5 C pz
13 -0.212259 1 C pz 71 -0.212412 3 C pz
100 -0.212418 4 C pz 158 -0.212257 6 C pz
Vector 30 Occ=0.000000D+00 E= 6.666088D-02
MO Center= -3.7D-03, 2.7D-03, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.252607 1 C s 72 1.253419 3 C s
101 1.253043 4 C s 159 1.252876 6 C s
10 -0.863272 1 C s 68 -0.863918 3 C s
97 -0.863939 4 C s 155 -0.863384 6 C s
178 -0.779268 7 H s 188 -0.778199 8 H s
Vector 31 Occ=0.000000D+00 E= 8.298275D-02
MO Center= -4.6D-03, 3.0D-03, -4.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.055095 1 C pz 75 2.056394 3 C pz
104 -2.055657 4 C pz 162 -2.055919 6 C pz
46 -1.684875 2 C pz 133 1.684863 5 C pz
42 -0.231514 2 C pz 129 0.231525 5 C pz
38 -0.130902 2 C pz 125 0.130903 5 C pz
Vector 32 Occ=0.000000D+00 E= 8.554014D-02
MO Center= -5.1D-03, 3.5D-03, -1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.662159 1 C pz 75 -0.659778 3 C pz
104 -0.661961 4 C pz 162 0.659893 6 C pz
13 -0.209073 1 C pz 71 0.208710 3 C pz
100 0.208807 4 C pz 158 -0.208990 6 C pz
16 -0.058784 1 C py 9 -0.055104 1 C pz
Vector 33 Occ=0.000000D+00 E= 9.708532D-02
MO Center= -4.5D-03, 3.1D-03, 3.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.639981 7 H s 188 -1.640818 8 H s
198 -1.640967 9 H s 208 1.639832 10 H s
15 1.486233 1 C px 102 1.487491 4 C px
73 1.296628 3 C px 160 1.295078 6 C px
74 -0.887283 3 C py 161 -0.886529 6 C py
Vector 34 Occ=0.000000D+00 E= 1.073591D-01
MO Center= -2.3D-03, 2.1D-03, -5.1D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.953023 2 C s 130 17.955810 5 C s
73 5.508988 3 C px 160 -5.505408 6 C px
16 5.276527 1 C py 103 -5.279522 4 C py
178 -4.382061 7 H s 188 -4.385159 8 H s
198 -4.384689 9 H s 208 -4.382873 10 H s
Vector 35 Occ=0.000000D+00 E= 1.195770D-01
MO Center= -1.1D-02, 6.3D-03, 2.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.168015 2 C s 130 -5.160335 5 C s
102 -4.689123 4 C px 15 -4.637998 1 C px
72 4.369098 3 C s 101 -4.348908 4 C s
159 -4.311647 6 C s 14 4.288326 1 C s
160 3.648204 6 C px 73 3.584803 3 C px
Vector 36 Occ=0.000000D+00 E= 1.196234D-01
MO Center= -6.3D-03, 3.7D-03, 3.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -3.214624 7 H s 198 3.210641 9 H s
16 3.135776 1 C py 103 3.131368 4 C py
73 -3.052284 3 C px 160 -3.062443 6 C px
188 3.014721 8 H s 208 -3.022719 10 H s
15 -1.303761 1 C px 102 -1.298755 4 C px
Vector 37 Occ=0.000000D+00 E= 1.222372D-01
MO Center= 5.5D-03, -8.9D-04, 4.9D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.666293 2 C px 131 -15.682784 5 C px
16 12.214663 1 C py 103 -12.225464 4 C py
74 -10.644014 3 C py 161 10.677097 6 C py
45 -7.838561 2 C py 132 7.805289 5 C py
178 -7.735902 7 H s 188 7.770526 8 H s
Vector 38 Occ=0.000000D+00 E= 1.330287D-01
MO Center= -3.7D-03, 2.7D-03, 1.8D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.128439 1 C pz 75 -2.133011 3 C pz
104 2.132981 4 C pz 162 -2.128614 6 C pz
13 -0.344735 1 C pz 71 0.344281 3 C pz
100 -0.344272 4 C pz 158 0.344742 6 C pz
9 -0.082446 1 C pz 67 0.082231 3 C pz
Vector 39 Occ=0.000000D+00 E= 1.336575D-01
MO Center= -8.0D-04, 1.4D-03, 8.9D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.168597 7 H s 188 -3.177336 8 H s
198 -3.176494 9 H s 208 3.169088 10 H s
44 2.112840 2 C px 131 2.117931 5 C px
103 -2.056514 4 C py 16 -2.045548 1 C py
73 1.979532 3 C px 160 1.970527 6 C px
Vector 40 Occ=0.000000D+00 E= 1.412058D-01
MO Center= -3.3D-03, 1.4D-03, 2.4D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.790318 2 C pz 133 -3.793969 5 C pz
17 -1.688797 1 C pz 75 -1.685738 3 C pz
104 1.687774 4 C pz 162 1.690831 6 C pz
13 -0.390009 1 C pz 71 -0.390663 3 C pz
100 0.390410 4 C pz 158 0.389810 6 C pz
Vector 41 Occ=0.000000D+00 E= 1.416252D-01
MO Center= -7.9D-03, 4.4D-03, 7.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.577030 2 C py 132 -5.580023 5 C py
16 -4.989000 1 C py 103 4.983866 4 C py
43 -3.781638 2 C s 130 -3.774130 5 C s
73 -3.729039 3 C px 160 3.739407 6 C px
74 -3.326108 3 C py 161 3.332723 6 C py
Vector 42 Occ=0.000000D+00 E= 1.423426D-01
MO Center= -4.1D-03, 3.9D-03, 3.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.808996 2 C pz 133 2.804201 5 C pz
17 -1.462630 1 C pz 75 -1.462698 3 C pz
104 -1.461400 4 C pz 162 -1.460355 6 C pz
42 -0.393071 2 C pz 129 -0.393377 5 C pz
73 0.203860 3 C px 160 -0.199651 6 C px
Vector 43 Occ=0.000000D+00 E= 1.452684D-01
MO Center= -7.5D-03, 4.5D-03, 1.2D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.091377 1 C px 102 -6.098202 4 C px
73 6.023841 3 C px 160 -6.040265 6 C px
178 3.927496 7 H s 208 -3.926420 10 H s
188 -3.904104 8 H s 198 3.906397 9 H s
74 -3.098600 3 C py 161 3.077979 6 C py
Vector 44 Occ=0.000000D+00 E= 1.508446D-01
MO Center= -3.7D-03, 2.6D-03, -1.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.649509 2 C s 130 -14.645103 5 C s
14 9.786704 1 C s 72 9.785703 3 C s
101 -9.788032 4 C s 159 -9.788775 6 C s
16 -7.260824 1 C py 103 -7.270974 4 C py
74 -6.090836 3 C py 161 -6.096121 6 C py
Vector 45 Occ=0.000000D+00 E= 1.571426D-01
MO Center= -4.7D-03, 3.1D-03, -5.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.659260 2 C s 130 -7.661264 5 C s
14 6.752993 1 C s 72 6.764207 3 C s
101 -6.763418 4 C s 159 -6.752209 6 C s
45 -3.545021 2 C py 132 -3.533111 5 C py
178 -2.184478 7 H s 188 -2.183192 8 H s
Vector 46 Occ=0.000000D+00 E= 1.867421D-01
MO Center= -3.8D-03, 2.7D-03, 2.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.787480 2 C s 130 11.792131 5 C s
14 -4.776960 1 C s 72 -4.782984 3 C s
101 -4.781347 4 C s 159 -4.773574 6 C s
45 3.319958 2 C py 132 -3.322648 5 C py
15 -2.714693 1 C px 74 -2.726572 3 C py
Vector 47 Occ=0.000000D+00 E= 1.967589D-01
MO Center= -4.1D-03, 2.9D-03, 5.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.721159 2 C pz 133 -7.721077 5 C pz
17 -4.584059 1 C pz 75 -4.586140 3 C pz
104 4.586179 4 C pz 162 4.583996 6 C pz
42 -0.712490 2 C pz 129 0.712469 5 C pz
13 0.428585 1 C pz 71 0.428775 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.033342D-01
MO Center= -3.9D-03, 2.9D-03, 1.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.472298 2 C s 130 48.471238 5 C s
14 -23.101424 1 C s 72 -23.128144 3 C s
101 -23.131541 4 C s 159 -23.104052 6 C s
73 7.667409 3 C px 160 -7.661240 6 C px
15 -5.568644 1 C px 102 5.572932 4 C px
Vector 49 Occ=0.000000D+00 E= 2.101604D-01
MO Center= -5.2D-03, 3.4D-03, 2.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.371661 2 C px 131 -20.414996 5 C px
74 -11.153801 3 C py 161 11.206615 6 C py
45 -10.221114 2 C py 132 10.134760 5 C py
16 8.361587 1 C py 103 -8.348376 4 C py
14 -8.162355 1 C s 72 8.181553 3 C s
Vector 50 Occ=0.000000D+00 E= 2.134242D-01
MO Center= -1.7D-03, 1.8D-03, 1.9D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 18.263386 2 C py 132 18.332253 5 C py
15 -15.727768 1 C px 102 -15.792448 4 C px
74 -15.712728 3 C py 161 -15.622790 6 C py
44 9.205594 2 C px 131 9.058113 5 C px
43 7.470239 2 C s 130 -7.475363 5 C s
Vector 51 Occ=0.000000D+00 E= 2.510469D-01
MO Center= -2.2D-03, 1.7D-03, -6.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.834386 1 C py 73 -5.817682 3 C px
103 5.842140 4 C py 160 -5.812703 6 C px
178 -4.532132 7 H s 188 4.539026 8 H s
198 4.537647 9 H s 208 -4.535159 10 H s
10 3.280195 1 C s 68 -3.281390 3 C s
Vector 52 Occ=0.000000D+00 E= 2.625810D-01
MO Center= -2.2D-02, 1.2D-02, 2.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -14.992941 5 C px 44 14.894566 2 C px
16 10.709847 1 C py 103 -10.680977 4 C py
161 10.142121 6 C py 74 -9.961396 3 C py
45 -7.555516 2 C py 132 7.359016 5 C py
73 -5.873923 3 C px 160 5.770672 6 C px
Vector 53 Occ=0.000000D+00 E= 2.682206D-01
MO Center= 5.2D-03, -3.6D-04, 1.8D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.837855 4 C px 15 6.729997 1 C px
132 -5.637463 5 C py 45 -5.452267 2 C py
160 -5.330450 6 C px 73 -5.206142 3 C px
74 4.640964 3 C py 161 4.408423 6 C py
44 -2.941575 2 C px 178 2.930729 7 H s
Vector 54 Occ=0.000000D+00 E= 2.718057D-01
MO Center= -6.5D-03, 2.9D-03, -6.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.699135 2 C s 130 13.699220 5 C s
16 8.105080 1 C py 103 -8.101997 4 C py
73 7.059494 3 C px 160 -7.071649 6 C px
45 -6.509996 2 C py 132 6.500201 5 C py
178 -4.287672 7 H s 188 -4.284096 8 H s
Vector 55 Occ=0.000000D+00 E= 2.927812D-01
MO Center= 5.7D-03, -2.0D-03, 2.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.511648 2 C s 130 -13.512844 5 C s
103 -10.214971 4 C py 16 -10.143443 1 C py
74 -8.393751 3 C py 161 -8.329447 6 C py
14 7.486842 1 C s 72 7.523477 3 C s
101 -7.522659 4 C s 159 -7.486030 6 C s
Vector 56 Occ=0.000000D+00 E= 3.224535D-01
MO Center= -4.4D-03, 3.0D-03, 6.4D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.799903 2 C px 131 -22.808891 5 C px
16 16.405427 1 C py 103 -16.402573 4 C py
73 -12.682208 3 C px 160 12.683750 6 C px
45 -11.390277 2 C py 132 11.371176 5 C py
74 -10.421313 3 C py 161 10.429967 6 C py
Vector 57 Occ=0.000000D+00 E= 3.377637D-01
MO Center= -5.4D-03, 3.4D-03, 1.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.279726 1 C s 68 -6.277644 3 C s
97 -6.276134 4 C s 155 6.279090 6 C s
40 5.165712 2 C px 127 5.165119 5 C px
11 2.845925 1 C px 98 2.844093 4 C px
41 -2.578547 2 C py 128 -2.576677 5 C py
Vector 58 Occ=0.000000D+00 E= 4.033280D-01
MO Center= -8.2D-04, 1.3D-03, 2.8D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.284013 2 C s 130 16.282488 5 C s
16 5.321102 1 C py 103 -5.325415 4 C py
73 5.102281 3 C px 160 -5.096559 6 C px
45 -4.912431 2 C py 132 4.906212 5 C py
14 -3.354000 1 C s 72 -3.358588 3 C s
Vector 59 Occ=0.000000D+00 E= 4.183030D-01
MO Center= -4.5D-03, 3.2D-03, 4.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.100578 1 C s 68 -3.093777 3 C s
97 -3.088146 4 C s 155 3.101976 6 C s
178 2.589238 7 H s 188 -2.579148 8 H s
198 -2.577777 9 H s 208 2.590454 10 H s
160 2.414950 6 C px 73 2.390615 3 C px
Vector 60 Occ=0.000000D+00 E= 4.271488D-01
MO Center= -6.2D-03, 4.0D-03, 2.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.900474 2 C s 130 21.898060 5 C s
14 -9.561439 1 C s 72 -9.569254 3 C s
101 -9.572404 4 C s 159 -9.563699 6 C s
73 3.834277 3 C px 160 -3.823123 6 C px
16 3.357351 1 C py 103 -3.369429 4 C py
Vector 61 Occ=0.000000D+00 E= 4.416210D-01
MO Center= -7.6D-03, 4.6D-03, 1.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.775800 1 C s 68 5.753210 3 C s
97 -5.755335 4 C s 155 -5.774086 6 C s
69 -3.712330 3 C px 156 -3.723299 6 C px
12 -3.528913 1 C py 99 -3.523939 4 C py
39 -3.450117 2 C s 126 3.449687 5 C s
Vector 62 Occ=0.000000D+00 E= 4.833929D-01
MO Center= -9.6D-04, 1.4D-03, 1.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.257777 1 C s 68 -12.286700 3 C s
97 12.287337 4 C s 155 -12.259678 6 C s
40 6.778295 2 C px 127 -6.777484 5 C px
69 4.946744 3 C px 156 -4.939770 6 C px
73 3.946637 3 C px 160 -3.946118 6 C px
Vector 63 Occ=0.000000D+00 E= 4.870612D-01
MO Center= -1.4D-03, 1.6D-03, -6.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.877926 1 C s 68 -0.872031 3 C s
97 0.876290 4 C s 155 -0.874013 6 C s
127 -0.444549 5 C px 40 0.440207 2 C px
71 -0.437007 3 C pz 100 -0.437247 4 C pz
13 -0.433737 1 C pz 158 -0.434287 6 C pz
Vector 64 Occ=0.000000D+00 E= 5.082173D-01
MO Center= -6.1D-03, 4.0D-03, 1.1D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.663893 1 C pz 71 -0.662081 3 C pz
100 -0.661833 4 C pz 158 0.663775 6 C pz
55 0.424184 2 C dxz 142 0.423665 5 C dxz
17 -0.407632 1 C pz 75 0.407994 3 C pz
104 0.407965 4 C pz 162 -0.407574 6 C pz
Vector 65 Occ=0.000000D+00 E= 5.177194D-01
MO Center= -5.2D-03, 2.7D-03, 4.0D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.345407 1 C s 72 4.346782 3 C s
101 4.337411 4 C s 159 4.335083 6 C s
126 2.402777 5 C s 39 2.376106 2 C s
178 -2.295266 7 H s 188 -2.291798 8 H s
198 -2.299442 9 H s 208 -2.301512 10 H s
Vector 66 Occ=0.000000D+00 E= 5.195283D-01
MO Center= -2.4D-03, 2.6D-03, -2.0D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.983857 2 C s 126 -11.978875 5 C s
73 5.914410 3 C px 160 5.899857 6 C px
43 -5.719567 2 C s 130 5.719762 5 C s
16 4.611620 1 C py 103 4.609923 4 C py
15 -3.684141 1 C px 102 -3.696979 4 C px
Vector 67 Occ=0.000000D+00 E= 5.324357D-01
MO Center= -6.6D-03, 4.3D-03, -4.7D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.718054 1 C s 68 8.688339 3 C s
97 -8.690454 4 C s 155 -8.716731 6 C s
43 -6.833281 2 C s 130 6.832487 5 C s
14 -5.389145 1 C s 72 -5.379361 3 C s
101 5.381174 4 C s 159 5.389699 6 C s
Vector 68 Occ=0.000000D+00 E= 5.376399D-01
MO Center= -3.3D-03, 2.2D-03, -3.6D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.726194 1 C s 68 -5.728721 3 C s
97 -5.726129 4 C s 155 5.730521 6 C s
16 4.182092 1 C py 103 4.185766 4 C py
73 -4.083882 3 C px 160 -4.080368 6 C px
178 -2.938329 7 H s 188 2.938933 8 H s
Vector 69 Occ=0.000000D+00 E= 5.511208D-01
MO Center= -5.6D-03, 3.8D-03, 3.2D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.903499 1 C pz 71 0.902362 3 C pz
100 -0.902056 4 C pz 158 -0.903256 6 C pz
46 -0.549075 2 C pz 133 0.548870 5 C pz
9 -0.406994 1 C pz 67 -0.406501 3 C pz
96 0.406332 4 C pz 154 0.406860 6 C pz
Vector 70 Occ=0.000000D+00 E= 5.576859D-01
MO Center= -6.3D-03, 3.9D-03, 3.7D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.433372 1 C pz 71 0.432917 3 C pz
100 0.433093 4 C pz 158 0.434051 6 C pz
57 -0.370383 2 C dyz 144 0.370189 5 C dyz
9 -0.319442 1 C pz 67 -0.319152 3 C pz
96 -0.319257 4 C pz 154 -0.319703 6 C pz
Vector 71 Occ=0.000000D+00 E= 5.649593D-01
MO Center= -2.5D-03, 2.0D-03, -8.0D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.276501 1 C pz 71 -1.278051 3 C pz
100 1.278114 4 C pz 158 -1.276398 6 C pz
17 -1.187674 1 C pz 75 1.188856 3 C pz
104 -1.188934 4 C pz 162 1.187700 6 C pz
55 0.665899 2 C dxz 142 -0.666048 5 C dxz
Vector 72 Occ=0.000000D+00 E= 5.887111D-01
MO Center= -2.0D-03, 2.2D-03, 1.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.384774 1 C s 68 -3.394201 3 C s
97 -3.384480 4 C s 155 3.388292 6 C s
177 -2.792158 7 H s 187 2.798965 8 H s
197 2.796270 9 H s 207 -2.793351 10 H s
69 -2.057836 3 C px 156 -2.054115 6 C px
Vector 73 Occ=0.000000D+00 E= 5.944888D-01
MO Center= -3.3D-03, 2.7D-03, 3.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.879909 2 C s 126 -9.879831 5 C s
10 -7.401922 1 C s 68 -7.432696 3 C s
97 7.429307 4 C s 155 7.403182 6 C s
43 3.072367 2 C s 130 -3.076238 5 C s
35 -2.915553 2 C s 122 2.915236 5 C s
Vector 74 Occ=0.000000D+00 E= 5.998832D-01
MO Center= -3.2D-04, 1.0D-03, -1.9D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.614269 2 C s 126 -1.615426 5 C s
97 1.350501 4 C s 68 -1.321827 3 C s
10 -1.211611 1 C s 155 1.182679 6 C s
43 0.599037 2 C s 130 -0.599611 5 C s
26 0.583433 1 C dxz 113 0.584533 4 C dxz
Vector 75 Occ=0.000000D+00 E= 6.044320D-01
MO Center= -9.9D-03, 5.9D-03, 2.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.998350 2 C px 131 -11.020270 5 C px
74 -7.458670 3 C py 161 7.484364 6 C py
10 6.823353 1 C s 68 -6.794248 3 C s
97 6.801063 4 C s 155 -6.819713 6 C s
16 5.527383 1 C py 45 -5.512395 2 C py
Vector 76 Occ=0.000000D+00 E= 6.097390D-01
MO Center= -3.7D-03, 2.5D-03, 1.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.468245 2 C s 126 12.467083 5 C s
43 -8.759933 2 C s 130 -8.763965 5 C s
14 6.260620 1 C s 72 6.275347 3 C s
101 6.264479 4 C s 159 6.267008 6 C s
45 -3.506911 2 C py 132 3.508335 5 C py
Vector 77 Occ=0.000000D+00 E= 6.128909D-01
MO Center= -4.9D-03, 3.3D-03, -1.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.435843 2 C pz 133 -1.435539 5 C pz
42 1.367272 2 C pz 129 1.367432 5 C pz
17 0.729298 1 C pz 75 0.732166 3 C pz
104 0.731673 4 C pz 162 0.728715 6 C pz
38 -0.577369 2 C pz 125 -0.577315 5 C pz
Vector 78 Occ=0.000000D+00 E= 6.272350D-01
MO Center= -5.4D-03, 3.4D-03, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.913255 2 C s 130 31.910067 5 C s
14 -11.624884 1 C s 72 -11.641882 3 C s
101 -11.645428 4 C s 159 -11.628991 6 C s
39 -9.363364 2 C s 126 -9.365040 5 C s
10 8.338077 1 C s 68 8.332333 3 C s
Vector 79 Occ=0.000000D+00 E= 6.478587D-01
MO Center= -2.6D-03, 2.1D-03, 1.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.627928 2 C s 126 -0.627968 5 C s
86 0.594836 3 C dyz 173 0.594935 6 C dyz
155 0.565816 6 C s 10 -0.561216 1 C s
26 -0.530352 1 C dxz 113 -0.530479 4 C dxz
28 -0.284914 1 C dyz 115 -0.284503 4 C dyz
Vector 80 Occ=0.000000D+00 E= 6.509346D-01
MO Center= -4.1D-03, 2.8D-03, 1.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.892835 2 C pz 133 -3.893000 5 C pz
42 -2.290694 2 C pz 129 2.290762 5 C pz
17 -2.216765 1 C pz 75 -2.217326 3 C pz
104 2.217410 4 C pz 162 2.216934 6 C pz
13 1.087903 1 C pz 71 1.088386 3 C pz
Vector 81 Occ=0.000000D+00 E= 6.626708D-01
MO Center= -2.7D-03, 2.3D-03, -8.1D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.091935 2 C s 126 -9.091205 5 C s
74 8.075729 3 C py 161 8.076526 6 C py
43 -7.730636 2 C s 130 7.732233 5 C s
45 -6.839959 2 C py 132 -6.829164 5 C py
15 6.507541 1 C px 102 6.521449 4 C px
Vector 82 Occ=0.000000D+00 E= 6.668480D-01
MO Center= -2.8D-03, 1.9D-03, 1.7D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.810536 1 C s 68 -12.828029 3 C s
97 12.820965 4 C s 155 -12.802751 6 C s
44 -12.021900 2 C px 131 12.000994 5 C px
40 11.592419 2 C px 127 -11.578413 5 C px
69 8.413677 3 C px 156 -8.399212 6 C px
Vector 83 Occ=0.000000D+00 E= 6.852557D-01
MO Center= -4.7D-03, 5.8D-03, 6.7D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.834673 1 C s 68 -7.826319 3 C s
97 -7.625717 4 C s 155 7.633716 6 C s
40 6.311151 2 C px 127 6.221411 5 C px
11 3.201913 1 C px 41 -3.150341 2 C py
98 3.162372 4 C px 128 -3.104725 5 C py
Vector 84 Occ=0.000000D+00 E= 6.861037D-01
MO Center= -5.8D-03, 1.1D-03, -4.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.496593 2 C px 131 -19.509166 5 C px
10 18.325582 1 C s 68 -18.327297 3 C s
97 18.416875 4 C s 155 -18.414791 6 C s
16 13.119438 1 C py 103 -13.120861 4 C py
45 -9.742837 2 C py 132 9.722347 5 C py
Vector 85 Occ=0.000000D+00 E= 7.482892D-01
MO Center= -4.1D-03, 3.0D-03, 4.2D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.704851 1 C pz 71 -0.706166 3 C pz
100 0.705953 4 C pz 158 -0.705045 6 C pz
26 0.558813 1 C dxz 113 -0.558755 4 C dxz
86 -0.410142 3 C dyz 173 0.410110 6 C dyz
184 -0.387460 7 H pz 194 0.387590 8 H pz
Vector 86 Occ=0.000000D+00 E= 7.727587D-01
MO Center= -3.3D-03, 2.5D-03, 3.7D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.450830 2 C s 126 -17.450079 5 C s
10 -7.946304 1 C s 68 -7.933680 3 C s
97 7.933675 4 C s 155 7.945806 6 C s
73 4.305136 3 C px 160 4.296296 6 C px
16 3.992479 1 C py 103 3.999367 4 C py
Vector 87 Occ=0.000000D+00 E= 8.006517D-01
MO Center= -3.7D-03, 2.7D-03, -4.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.594199 2 C dyz 144 -0.594239 5 C dyz
42 -0.524131 2 C pz 129 -0.524309 5 C pz
184 -0.462703 7 H pz 194 -0.462769 8 H pz
204 -0.462654 9 H pz 214 -0.462728 10 H pz
13 0.405168 1 C pz 71 0.405096 3 C pz
Vector 88 Occ=0.000000D+00 E= 8.087850D-01
MO Center= -4.5D-03, 3.1D-03, 4.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.875151 2 C s 126 5.877938 5 C s
69 3.072233 3 C px 156 -3.070458 6 C px
12 3.033854 1 C py 99 -3.036961 4 C py
43 2.322753 2 C s 130 2.322476 5 C s
41 -2.158757 2 C py 128 2.154497 5 C py
Vector 89 Occ=0.000000D+00 E= 8.358647D-01
MO Center= -3.9D-03, 2.9D-03, 2.2D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.117783 1 C s 68 -9.111045 3 C s
97 -9.105785 4 C s 155 9.110090 6 C s
40 8.867800 2 C px 127 8.863394 5 C px
41 -4.424847 2 C py 128 -4.423065 5 C py
11 2.484027 1 C px 98 2.480475 4 C px
Vector 90 Occ=0.000000D+00 E= 8.499158D-01
MO Center= -3.9D-03, 3.0D-03, 3.0D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.127019 1 C s 68 -16.134190 3 C s
97 16.136110 4 C s 155 -16.127788 6 C s
40 10.270414 2 C px 127 -10.273469 5 C px
69 7.397300 3 C px 156 -7.394810 6 C px
12 -5.706752 1 C py 99 5.710194 4 C py
Vector 91 Occ=0.000000D+00 E= 9.468447D-01
MO Center= -3.9D-03, 3.7D-03, 4.1D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.724740 2 C px 127 -6.736465 5 C px
97 3.920403 4 C s 10 3.895749 1 C s
68 -3.911874 3 C s 155 -3.905676 6 C s
41 -3.362348 2 C py 128 3.355721 5 C py
12 2.176212 1 C py 99 -2.166483 4 C py
Vector 92 Occ=0.000000D+00 E= 9.508601D-01
MO Center= -1.1D-02, 5.4D-03, 2.6D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.006825 1 C s 68 -3.971009 3 C s
97 -3.978046 4 C s 155 3.971077 6 C s
40 2.989241 2 C px 127 2.967793 5 C px
16 2.248650 1 C py 73 -2.256432 3 C px
103 2.249575 4 C py 160 -2.252785 6 C px
Vector 93 Occ=0.000000D+00 E= 9.577900D-01
MO Center= -5.8D-03, 3.5D-03, -8.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.523698 1 C pz 71 1.521658 3 C pz
100 -1.523949 4 C pz 158 -1.524413 6 C pz
42 -0.911794 2 C pz 129 0.914113 5 C pz
57 -0.713874 2 C dyz 144 -0.712850 5 C dyz
155 0.661616 6 C s 68 -0.653749 3 C s
Vector 94 Occ=0.000000D+00 E= 9.643825D-01
MO Center= -7.2D-03, 3.9D-03, -4.8D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.838701 4 C py 12 1.795093 1 C py
97 -1.736493 4 C s 155 -1.672301 6 C s
68 -1.662980 3 C s 10 -1.599018 1 C s
93 1.512645 4 C s 6 1.503362 1 C s
64 1.505777 3 C s 151 1.509858 6 C s
Vector 95 Occ=0.000000D+00 E= 9.752584D-01
MO Center= -5.9D-03, 3.8D-03, 6.7D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.226808 2 C s 42 -1.227001 2 C pz
126 -1.226940 5 C s 129 -1.226431 5 C pz
26 1.053032 1 C dxz 113 -1.053283 4 C dxz
10 -0.944357 1 C s 155 0.929763 6 C s
86 0.824171 3 C dyz 173 -0.826329 6 C dyz
Vector 96 Occ=0.000000D+00 E= 9.809071D-01
MO Center= -1.2D-03, 2.3D-03, 8.5D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 47.583845 2 C s 126 -47.583939 5 C s
10 -31.229837 1 C s 68 -31.265749 3 C s
97 31.264565 4 C s 155 31.222022 6 C s
12 15.388878 1 C py 99 15.395462 4 C py
69 14.788325 3 C px 156 14.772215 6 C px
Vector 97 Occ=0.000000D+00 E= 1.007969D+00
MO Center= 3.3D-03, -8.8D-04, -6.5D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.258746 2 C px 127 4.256333 5 C px
155 3.691675 6 C s 10 3.668491 1 C s
68 -3.677797 3 C s 97 -3.648774 4 C s
41 -2.130716 2 C py 128 -2.129362 5 C py
70 -1.768441 3 C py 157 -1.762064 6 C py
Vector 98 Occ=0.000000D+00 E= 1.022411D+00
MO Center= -4.6D-03, 3.2D-03, 1.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.467171 2 C s 126 -4.467152 5 C s
10 -2.924736 1 C s 97 2.908267 4 C s
155 2.894254 6 C s 68 -2.878495 3 C s
12 1.443798 1 C py 99 1.421631 4 C py
156 1.373977 6 C px 69 1.353609 3 C px
Vector 99 Occ=0.000000D+00 E= 1.051343D+00
MO Center= -3.3D-03, 2.6D-03, 4.2D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.114181 3 C dyz 173 -1.115645 6 C dyz
71 -1.039720 3 C pz 100 1.039680 4 C pz
13 1.034450 1 C pz 158 -1.034515 6 C pz
26 -0.983608 1 C dxz 113 0.981358 4 C dxz
28 -0.548571 1 C dyz 115 0.548965 4 C dyz
Vector 100 Occ=0.000000D+00 E= 1.091300D+00
MO Center= -5.5D-04, 1.2D-03, -7.2D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.238391 2 C pz 129 -2.238403 5 C pz
43 -1.302917 2 C s 130 -1.307467 5 C s
86 -1.074915 3 C dyz 173 -1.079030 6 C dyz
57 -1.038826 2 C dyz 144 -1.039213 5 C dyz
13 -0.942471 1 C pz 71 -0.945692 3 C pz
Vector 101 Occ=0.000000D+00 E= 1.091416D+00
MO Center= -6.5D-03, 4.0D-03, 1.9D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.492167 2 C s 130 7.491181 5 C s
14 -3.904221 1 C s 72 -3.907116 3 C s
101 -3.909908 4 C s 159 -3.903717 6 C s
39 2.637084 2 C s 126 2.641521 5 C s
53 2.279214 2 C dxx 140 2.279561 5 C dxx
Vector 102 Occ=0.000000D+00 E= 1.130680D+00
MO Center= -3.0D-03, 2.3D-03, 2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.962857 2 C s 130 6.961709 5 C s
10 -4.415627 1 C s 68 -4.422558 3 C s
97 -4.419440 4 C s 155 -4.414703 6 C s
16 2.381075 1 C py 45 -2.387448 2 C py
103 -2.381430 4 C py 132 2.385927 5 C py
Vector 103 Occ=0.000000D+00 E= 1.189679D+00
MO Center= -4.5D-03, 3.2D-03, 1.9D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.724155 1 C s 68 11.741202 3 C s
97 -11.730473 4 C s 155 -11.734722 6 C s
69 -5.887572 3 C px 156 -5.885909 6 C px
39 -5.471617 2 C s 126 5.471432 5 C s
11 4.276972 1 C px 98 4.278312 4 C px
Vector 104 Occ=0.000000D+00 E= 1.204117D+00
MO Center= -3.2D-03, 2.6D-03, 3.9D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.717564 1 C s 68 -12.712039 3 C s
97 -12.717490 4 C s 155 12.701773 6 C s
40 7.522437 2 C px 127 7.520570 5 C px
69 3.996792 3 C px 156 3.990417 6 C px
41 -3.758491 2 C py 128 -3.749813 5 C py
Vector 105 Occ=0.000000D+00 E= 1.229722D+00
MO Center= -1.1D-02, 6.5D-03, 6.5D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.948119 2 C s 126 -9.947427 5 C s
10 4.829963 1 C s 68 4.823003 3 C s
97 -4.821637 4 C s 155 -4.831497 6 C s
43 -3.463962 2 C s 130 3.465328 5 C s
157 -3.371924 6 C py 70 -3.344944 3 C py
Vector 106 Occ=0.000000D+00 E= 1.237791D+00
MO Center= 1.6D-03, 3.2D-05, 1.3D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.887456 4 C px 11 -2.862663 1 C px
27 2.826621 1 C dyy 114 2.830625 4 C dyy
6 2.686707 1 C s 64 -2.687382 3 C s
93 2.687371 4 C s 151 -2.687095 6 C s
70 2.620962 3 C py 157 -2.594830 6 C py
Vector 107 Occ=0.000000D+00 E= 1.251176D+00
MO Center= -4.9D-03, 3.5D-03, 4.3D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.254122 2 C s 130 5.251497 5 C s
39 4.645852 2 C s 126 4.649852 5 C s
16 2.995836 1 C py 103 -2.996407 4 C py
73 2.689726 3 C px 160 -2.689638 6 C px
10 -2.345249 1 C s 155 -2.337705 6 C s
Vector 108 Occ=0.000000D+00 E= 1.265272D+00
MO Center= -3.9D-03, 2.9D-03, -2.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.245412 3 C dxz 171 -1.244044 6 C dxz
28 1.219068 1 C dyz 115 -1.220063 4 C dyz
57 -0.715663 2 C dyz 144 0.716463 5 C dyz
184 -0.657341 7 H pz 194 -0.657168 8 H pz
204 -0.656711 9 H pz 214 -0.657264 10 H pz
Vector 109 Occ=0.000000D+00 E= 1.273944D+00
MO Center= -3.9D-03, 2.7D-03, -2.1D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.496259 2 C dyz 144 1.495023 5 C dyz
26 -1.261306 1 C dxz 113 -1.262130 4 C dxz
86 -1.042028 3 C dyz 173 -1.039577 6 C dyz
55 0.746244 2 C dxz 142 0.747189 5 C dxz
84 0.714467 3 C dxz 171 0.716784 6 C dxz
Vector 110 Occ=0.000000D+00 E= 1.303112D+00
MO Center= -1.0D-02, 5.9D-03, 8.4D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.311283 2 C s 126 -6.308005 5 C s
11 -3.465445 1 C px 98 -3.428588 4 C px
43 -3.107927 2 C s 130 3.108042 5 C s
157 -3.068631 6 C py 70 -3.038098 3 C py
41 2.454172 2 C py 128 2.413382 5 C py
Vector 111 Occ=0.000000D+00 E= 1.303996D+00
MO Center= -2.2D-03, 2.6D-03, 7.7D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.612693 2 C px 127 3.578183 5 C px
10 2.527066 1 C s 68 -2.509796 3 C s
155 2.517073 6 C s 97 -2.482767 4 C s
11 2.321872 1 C px 98 2.302002 4 C px
83 1.880257 3 C dxy 170 -1.879082 6 C dxy
Vector 112 Occ=0.000000D+00 E= 1.306004D+00
MO Center= -3.8D-03, 2.9D-03, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.975902 1 C dyz 115 -1.976481 4 C dyz
86 -1.476997 3 C dyz 173 1.477322 6 C dyz
84 -1.366593 3 C dxz 171 1.364738 6 C dxz
40 -0.713415 2 C px 127 0.635066 5 C px
184 -0.628523 7 H pz 194 0.629569 8 H pz
Vector 113 Occ=0.000000D+00 E= 1.310160D+00
MO Center= 2.2D-03, -1.0D-03, 1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 17.865641 2 C px 127 -17.874072 5 C px
10 9.884243 1 C s 68 -9.876095 3 C s
97 9.879813 4 C s 155 -9.893643 6 C s
41 -8.918062 2 C py 128 8.921327 5 C py
11 8.082566 1 C px 98 -8.115505 4 C px
Vector 114 Occ=0.000000D+00 E= 1.349418D+00
MO Center= -4.4D-03, 2.9D-03, 4.8D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.743883 2 C dxz 142 2.744722 5 C dxz
84 1.590625 3 C dxz 171 1.592007 6 C dxz
26 1.438246 1 C dxz 113 1.438099 4 C dxz
57 -1.370011 2 C dyz 144 -1.369230 5 C dyz
28 -0.910234 1 C dyz 115 -0.909076 4 C dyz
Vector 115 Occ=0.000000D+00 E= 1.357451D+00
MO Center= -5.4D-03, 3.6D-03, 3.3D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.250716 2 C s 130 -16.250371 5 C s
39 15.928989 2 C s 126 15.926999 5 C s
10 -9.474659 1 C s 68 -9.497981 3 C s
97 -9.470281 4 C s 155 -9.500461 6 C s
14 7.424947 1 C s 72 7.433282 3 C s
Vector 116 Occ=0.000000D+00 E= 1.369509D+00
MO Center= -4.1D-03, 2.8D-03, 2.9D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 27.653668 1 C s 68 -27.643292 3 C s
97 27.652608 4 C s 155 -27.645161 6 C s
40 14.278949 2 C px 127 -14.275313 5 C px
69 9.793752 3 C px 156 -9.797966 6 C px
12 -8.324317 1 C py 99 8.320523 4 C py
Vector 117 Occ=0.000000D+00 E= 1.438479D+00
MO Center= -4.7D-03, 2.9D-03, 9.7D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.404997 2 C s 126 9.413985 5 C s
69 2.577588 3 C px 156 -2.581591 6 C px
177 -1.986690 7 H s 187 -1.988096 8 H s
197 -1.989023 9 H s 207 -1.987499 10 H s
11 -1.932535 1 C px 98 1.930664 4 C px
Vector 118 Occ=0.000000D+00 E= 1.459809D+00
MO Center= -2.8D-03, 2.6D-03, 1.7D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.255039 2 C s 126 -12.253812 5 C s
12 5.221986 1 C py 99 5.228417 4 C py
69 4.570385 3 C px 156 4.564277 6 C px
43 -3.502669 2 C s 130 3.504570 5 C s
177 -3.509497 7 H s 187 -3.513750 8 H s
Vector 119 Occ=0.000000D+00 E= 1.489522D+00
MO Center= -4.3D-03, 3.0D-03, -1.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 35.406416 2 C s 126 -35.404609 5 C s
10 -22.350546 1 C s 68 -22.369466 3 C s
97 22.369234 4 C s 155 22.350597 6 C s
69 6.653351 3 C px 156 6.651887 6 C px
35 -6.548840 2 C s 122 6.548973 5 C s
Vector 120 Occ=0.000000D+00 E= 1.500551D+00
MO Center= -4.5D-03, 3.1D-03, 1.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.466142 1 C dyz 115 2.463768 4 C dyz
84 2.187275 3 C dxz 171 2.189155 6 C dxz
46 -1.843496 2 C pz 133 1.843448 5 C pz
42 1.658490 2 C pz 129 -1.658521 5 C pz
57 -1.493737 2 C dyz 144 -1.494969 5 C dyz
Vector 121 Occ=0.000000D+00 E= 1.525166D+00
MO Center= -5.1D-03, 3.7D-03, 2.0D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.630388 1 C s 68 -4.635988 3 C s
97 -4.628175 4 C s 155 4.639414 6 C s
177 -2.538213 7 H s 187 2.535737 8 H s
197 2.535923 9 H s 207 -2.536999 10 H s
16 1.895297 1 C py 103 1.892111 4 C py
Vector 122 Occ=0.000000D+00 E= 1.544614D+00
MO Center= -4.5D-03, 3.0D-03, 3.9D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.512436 2 C px 127 6.514361 5 C px
68 -4.457598 3 C s 155 4.446039 6 C s
10 4.389493 1 C s 97 -4.390112 4 C s
41 -3.272742 2 C py 128 -3.271164 5 C py
27 2.672509 1 C dyy 114 -2.672523 4 C dyy
Vector 123 Occ=0.000000D+00 E= 1.546420D+00
MO Center= -1.9D-02, 1.0D-02, 4.1D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.958042 2 C s 126 -12.957982 5 C s
10 -11.142990 1 C s 155 11.115162 6 C s
68 -11.046874 3 C s 97 11.073850 4 C s
41 -6.124489 2 C py 128 -6.071142 5 C py
99 5.286526 4 C py 12 5.211412 1 C py
Vector 124 Occ=0.000000D+00 E= 1.549514D+00
MO Center= 1.0D-02, -4.2D-03, 4.0D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.652676 2 C px 131 -14.625496 5 C px
103 -9.944463 4 C py 16 9.886151 1 C py
132 7.332329 5 C py 45 -7.278789 2 C py
74 -7.249276 3 C py 161 7.170952 6 C py
73 -6.988416 3 C px 160 6.977432 6 C px
Vector 125 Occ=0.000000D+00 E= 1.553407D+00
MO Center= -2.8D-03, 2.4D-03, -4.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.330202 2 C dxz 142 -3.330842 5 C dxz
84 2.464028 3 C dxz 171 -2.458678 6 C dxz
26 2.000278 1 C dxz 113 -2.001746 4 C dxz
57 -1.663603 2 C dyz 144 1.660353 5 C dyz
28 -1.572763 1 C dyz 115 1.576144 4 C dyz
Vector 126 Occ=0.000000D+00 E= 1.632357D+00
MO Center= -5.0D-02, 2.6D-02, 1.1D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.947573 2 C s 126 -19.950555 5 C s
68 -12.044568 3 C s 97 12.047779 4 C s
10 -11.976939 1 C s 155 11.980308 6 C s
12 5.631842 1 C py 69 5.589799 3 C px
99 5.611377 4 C py 156 5.589255 6 C px
Vector 127 Occ=0.000000D+00 E= 1.646225D+00
MO Center= 4.2D-02, -2.0D-02, 6.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -3.445058 3 C dxy 170 -3.348971 6 C dxy
40 3.169458 2 C px 127 -3.114621 5 C px
10 2.166029 1 C s 155 -2.117995 6 C s
44 2.075913 2 C px 131 -2.057548 5 C px
97 1.813972 4 C s 114 1.812251 4 C dyy
Vector 128 Occ=0.000000D+00 E= 1.646668D+00
MO Center= -4.3D-03, 3.3D-03, 2.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.610421 2 C s 130 11.607248 5 C s
14 -3.776534 1 C s 72 -3.793082 3 C s
101 -3.785252 4 C s 159 -3.790187 6 C s
68 3.454058 3 C s 155 3.448443 6 C s
10 3.428550 1 C s 97 3.418356 4 C s
Vector 129 Occ=0.000000D+00 E= 1.805519D+00
MO Center= -3.6D-03, 2.6D-03, 2.3D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.066461 7 H s 186 -3.059605 8 H s
196 -3.059992 9 H s 206 -3.066316 10 H s
27 2.889321 1 C dyy 114 2.885807 4 C dyy
43 -2.402056 2 C s 82 2.396282 3 C dxx
130 -2.402516 5 C s 169 2.402505 6 C dxx
Vector 130 Occ=0.000000D+00 E= 1.829781D+00
MO Center= -4.5D-03, 3.0D-03, 2.4D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.679813 1 C dxy 112 3.682516 4 C dxy
176 -3.614559 7 H s 186 3.620179 8 H s
196 3.621778 9 H s 206 -3.614730 10 H s
10 3.351485 1 C s 40 3.347866 2 C px
68 -3.348312 3 C s 82 -3.332620 3 C dxx
Vector 131 Occ=0.000000D+00 E= 1.882425D+00
MO Center= -4.2D-03, 2.9D-03, 2.0D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.779996 1 C s 68 -7.789068 3 C s
97 7.790712 4 C s 155 -7.781646 6 C s
40 7.506268 2 C px 127 -7.510387 5 C px
69 4.495880 3 C px 156 -4.490574 6 C px
41 -3.748923 2 C py 128 3.744146 5 C py
Vector 132 Occ=0.000000D+00 E= 2.079645D+00
MO Center= -3.9D-03, 2.6D-03, 3.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.083327 2 C dxx 140 4.084834 5 C dxx
54 -3.666030 2 C dxy 141 -3.666220 5 C dxy
43 3.510865 2 C s 130 3.510544 5 C s
6 -2.473906 1 C s 64 -2.471516 3 C s
93 -2.473325 4 C s 151 -2.474702 6 C s
Vector 133 Occ=0.000000D+00 E= 2.231098D+00
MO Center= -6.4D-03, 4.4D-03, 3.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.883582 1 C s 64 6.855297 3 C s
93 -6.853921 4 C s 151 -6.882045 6 C s
27 6.669707 1 C dyy 169 -6.692342 6 C dxx
82 6.649352 3 C dxx 114 -6.625955 4 C dyy
176 -5.837784 7 H s 206 5.837555 10 H s
Vector 134 Occ=0.000000D+00 E= 2.269393D+00
MO Center= -2.2D-03, 2.0D-03, 5.6D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 11.007031 8 H s 196 -11.005372 9 H s
82 -10.936364 3 C dxx 176 -10.980335 7 H s
206 10.979231 10 H s 169 -10.902587 6 C dxx
27 10.363951 1 C dyy 114 10.393088 4 C dyy
25 -7.504042 1 C dxy 112 -7.520257 4 C dxy
Vector 135 Occ=0.000000D+00 E= 2.524354D+00
MO Center= -3.2D-03, 2.6D-03, -1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.315896 2 C s 126 -15.315441 5 C s
10 -10.283498 1 C s 68 -10.305808 3 C s
97 10.306530 4 C s 155 10.282370 6 C s
176 -7.108845 7 H s 186 -7.129265 8 H s
196 7.129763 9 H s 206 7.109180 10 H s
Vector 136 Occ=0.000000D+00 E= 2.629978D+00
MO Center= -4.0D-03, 2.7D-03, 1.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.630206 2 C pz 125 0.630219 5 C pz
9 0.623094 1 C pz 67 0.623417 3 C pz
96 0.623504 4 C pz 154 0.623212 6 C pz
34 -0.539241 2 C pz 121 -0.539312 5 C pz
5 -0.532889 1 C pz 63 -0.533251 3 C pz
Vector 137 Occ=0.000000D+00 E= 2.713243D+00
MO Center= -5.5D-03, 3.7D-03, 2.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.095856 7 H s 186 -2.094402 8 H s
196 -2.093832 9 H s 206 2.096224 10 H s
10 1.618413 1 C s 68 -1.621108 3 C s
97 -1.612128 4 C s 155 1.619989 6 C s
69 1.464951 3 C px 156 1.465951 6 C px
Vector 138 Occ=0.000000D+00 E= 2.722089D+00
MO Center= -4.2D-03, 3.1D-03, 2.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.680153 2 C pz 125 -0.680044 5 C pz
9 0.640077 1 C pz 67 0.640113 3 C pz
96 -0.639842 4 C pz 154 -0.640106 6 C pz
34 -0.565470 2 C pz 121 0.565399 5 C pz
5 -0.523418 1 C pz 63 -0.523486 3 C pz
Vector 139 Occ=0.000000D+00 E= 2.754308D+00
MO Center= -2.7D-03, 2.2D-03, 2.6D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.993759 2 C pz 125 0.993780 5 C pz
34 -0.749240 2 C pz 121 -0.749249 5 C pz
42 -0.514802 2 C pz 129 -0.514723 5 C pz
9 -0.488134 1 C pz 67 -0.489558 3 C pz
96 -0.489565 4 C pz 154 -0.488139 6 C pz
Vector 140 Occ=0.000000D+00 E= 2.807839D+00
MO Center= -5.8D-03, 3.7D-03, 1.2D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.856871 1 C pz 67 -0.855517 3 C pz
96 -0.855692 4 C pz 154 0.856850 6 C pz
5 -0.629036 1 C pz 63 0.628120 3 C pz
92 0.628236 4 C pz 150 -0.629005 6 C pz
55 0.620377 2 C dxz 142 0.620844 5 C dxz
Vector 141 Occ=0.000000D+00 E= 2.809429D+00
MO Center= -3.0D-03, 2.2D-03, 2.0D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.015858 2 C s 126 2.011878 5 C s
176 -1.747340 7 H s 186 -1.750911 8 H s
196 -1.748366 9 H s 206 -1.746878 10 H s
43 -1.690036 2 C s 130 -1.689457 5 C s
12 1.311207 1 C py 99 -1.312027 4 C py
Vector 142 Occ=0.000000D+00 E= 2.996928D+00
MO Center= -1.3D-02, 7.5D-03, 1.2D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.586285 1 C s 155 1.584675 6 C s
68 -1.541818 3 C s 97 -1.544326 4 C s
83 -0.999065 3 C dxy 170 0.994792 6 C dxy
25 0.886696 1 C dxy 112 -0.885321 4 C dxy
24 -0.699406 1 C dxx 111 0.692103 4 C dxx
Vector 143 Occ=0.000000D+00 E= 3.019980D+00
MO Center= 5.4D-03, -1.9D-03, 3.6D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.081563 2 C s 126 6.081475 5 C s
68 -2.859830 3 C s 97 -2.861624 4 C s
10 -2.840674 1 C s 155 -2.841109 6 C s
12 2.487489 1 C py 69 2.498907 3 C px
99 -2.496550 4 C py 156 -2.494026 6 C px
Vector 144 Occ=0.000000D+00 E= 3.124427D+00
MO Center= -5.4D-03, 3.4D-03, 1.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675776 2 C dxz 142 -1.673842 5 C dxz
84 1.184027 3 C dxz 171 -1.185600 6 C dxz
9 1.129219 1 C pz 67 -1.127811 3 C pz
96 1.127115 4 C pz 154 -1.128619 6 C pz
28 -0.963957 1 C dyz 115 0.965452 4 C dyz
Vector 145 Occ=0.000000D+00 E= 3.129456D+00
MO Center= -1.9D-03, 1.8D-03, 1.4D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.829906 3 C dxz 165 0.828366 6 C dxz
22 -0.734460 1 C dyz 109 -0.737101 4 C dyz
142 0.552607 5 C dxz 55 0.547735 2 C dxz
39 -0.521764 2 C s 126 0.521288 5 C s
49 -0.444277 2 C dxz 136 -0.445148 5 C dxz
Vector 146 Occ=0.000000D+00 E= 3.146561D+00
MO Center= -5.0D-03, 3.5D-03, 5.4D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.123640 2 C s 130 4.123489 5 C s
54 1.832721 2 C dxy 141 1.829979 5 C dxy
14 -1.702214 1 C s 72 -1.700615 3 C s
101 -1.704599 4 C s 159 -1.698547 6 C s
176 -1.614142 7 H s 186 -1.611624 8 H s
Vector 147 Occ=0.000000D+00 E= 3.164105D+00
MO Center= 1.3D-03, 2.7D-04, 3.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.886341 7 H s 186 1.884841 8 H s
196 1.883113 9 H s 206 1.886363 10 H s
35 1.590815 2 C s 122 1.589999 5 C s
43 1.534908 2 C s 130 1.535009 5 C s
53 1.515775 2 C dxx 140 1.517444 5 C dxx
Vector 148 Occ=0.000000D+00 E= 3.165139D+00
MO Center= -2.5D-03, 2.1D-03, 7.0D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.263681 2 C pz 125 -1.263587 5 C pz
28 0.868089 1 C dyz 115 0.871650 4 C dyz
84 0.850611 3 C dxz 171 0.846819 6 C dxz
34 -0.768469 2 C pz 121 0.768438 5 C pz
67 -0.660427 3 C pz 96 0.660765 4 C pz
Vector 149 Occ=0.000000D+00 E= 3.190514D+00
MO Center= 5.7D-03, -2.0D-03, 1.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.709554 4 C dyz 22 0.703180 1 C dyz
80 0.692829 3 C dyz 51 0.677868 2 C dyz
138 -0.680914 5 C dyz 167 -0.678902 6 C dyz
115 0.465154 4 C dyz 28 -0.457930 1 C dyz
155 0.376383 6 C s 10 -0.368604 1 C s
Vector 150 Occ=0.000000D+00 E= 3.211385D+00
MO Center= -1.0D-02, 5.6D-03, 7.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.198637 4 C s 155 1.198996 6 C s
10 1.186862 1 C s 68 -1.189993 3 C s
36 0.941735 2 C px 123 0.939246 5 C px
69 0.800179 3 C px 156 0.801206 6 C px
127 0.760299 5 C px 40 0.755515 2 C px
Vector 151 Occ=0.000000D+00 E= 3.218947D+00
MO Center= -1.6D-02, 8.9D-03, 2.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.914000 6 C dyz 80 -0.905206 3 C dyz
55 0.856349 2 C dxz 142 0.857334 5 C dxz
20 0.741147 1 C dxz 107 0.736974 4 C dxz
22 0.535261 1 C dyz 109 0.526060 4 C dyz
39 0.491522 2 C s 126 -0.491467 5 C s
Vector 152 Occ=0.000000D+00 E= 3.226626D+00
MO Center= -1.5D-02, 8.3D-03, -4.5D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.878485 1 C s 155 -3.874864 6 C s
68 -3.783289 3 C s 97 3.779877 4 C s
176 3.121652 7 H s 206 -3.120042 10 H s
186 -3.080969 8 H s 196 3.083984 9 H s
12 -2.948042 1 C py 99 2.893202 4 C py
Vector 153 Occ=0.000000D+00 E= 3.255465D+00
MO Center= 5.8D-03, -1.9D-03, 1.8D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 26.352951 2 C s 126 -26.351223 5 C s
10 -14.831791 1 C s 68 -14.890013 3 C s
97 14.890403 4 C s 155 14.831326 6 C s
69 8.350050 3 C px 156 8.316214 6 C px
12 8.093040 1 C py 99 8.122317 4 C py
Vector 154 Occ=0.000000D+00 E= 3.269424D+00
MO Center= -5.0D-03, 3.3D-03, 4.0D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.784043 1 C dxz 107 -0.782578 4 C dxz
84 -0.707234 3 C dxz 171 0.706135 6 C dxz
49 -0.692869 2 C dxz 136 0.693061 5 C dxz
78 0.652276 3 C dxz 165 -0.652999 6 C dxz
55 0.622555 2 C dxz 142 -0.622221 5 C dxz
Vector 155 Occ=0.000000D+00 E= 3.342379D+00
MO Center= -7.0D-03, 4.4D-03, 2.0D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.624093 1 C s 64 1.621202 3 C s
93 1.618680 4 C s 151 1.622492 6 C s
53 -1.134647 2 C dxx 140 -1.135466 5 C dxx
10 -1.046802 1 C s 68 -1.049699 3 C s
97 -1.036939 4 C s 155 -1.038792 6 C s
Vector 156 Occ=0.000000D+00 E= 3.383061D+00
MO Center= -1.5D-03, 1.4D-03, 1.4D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.983070 2 C px 127 3.976742 5 C px
10 3.848319 1 C s 68 -3.843464 3 C s
97 -3.833100 4 C s 155 3.832811 6 C s
41 -1.986350 2 C py 128 -1.984326 5 C py
11 1.757872 1 C px 98 1.754993 4 C px
Vector 157 Occ=0.000000D+00 E= 3.392069D+00
MO Center= -5.8D-03, 3.5D-03, -2.5D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.094923 2 C dyz 138 1.095706 5 C dyz
57 -0.864467 2 C dyz 144 -0.865214 5 C dyz
49 0.546709 2 C dxz 136 0.546239 5 C dxz
28 -0.521370 1 C dyz 84 -0.517642 3 C dxz
115 -0.518598 4 C dyz 171 -0.520161 6 C dxz
Vector 158 Occ=0.000000D+00 E= 3.398953D+00
MO Center= -2.2D-03, 1.8D-03, 2.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.775364 3 C s 155 3.777252 6 C s
10 3.706077 1 C s 97 -3.713902 4 C s
40 3.247010 2 C px 127 3.249669 5 C px
41 -1.624396 2 C py 128 -1.623625 5 C py
69 1.540352 3 C px 156 1.540796 6 C px
Vector 159 Occ=0.000000D+00 E= 3.401938D+00
MO Center= -8.4D-03, 5.2D-03, 5.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.078971 1 C s 68 10.014342 3 C s
97 -10.032580 4 C s 155 -10.059218 6 C s
39 -6.669306 2 C s 126 6.668129 5 C s
12 -4.696215 1 C py 99 -4.675004 4 C py
156 -4.107429 6 C px 69 -4.085194 3 C px
Vector 160 Occ=0.000000D+00 E= 3.412051D+00
MO Center= -1.5D-03, 2.2D-03, 1.6D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.298074 3 C s 97 6.299535 4 C s
10 6.236967 1 C s 155 -6.238650 6 C s
69 3.097078 3 C px 99 3.103809 4 C py
12 -3.075733 1 C py 156 -3.073389 6 C px
40 2.697308 2 C px 127 -2.702792 5 C px
Vector 161 Occ=0.000000D+00 E= 3.423243D+00
MO Center= -3.9D-03, 2.9D-03, 1.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.841100 1 C dxz 107 -0.841317 4 C dxz
80 0.696965 3 C dyz 167 -0.697941 6 C dyz
51 -0.679049 2 C dyz 138 0.679422 5 C dyz
42 0.569215 2 C pz 129 0.569247 5 C pz
26 -0.551350 1 C dxz 113 0.553063 4 C dxz
Vector 162 Occ=0.000000D+00 E= 3.462627D+00
MO Center= -1.9D-03, 1.9D-03, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.833315 2 C dyz 138 -0.832564 5 C dyz
84 0.801423 3 C dxz 171 -0.800408 6 C dxz
78 -0.713894 3 C dxz 165 0.712925 6 C dxz
28 0.688863 1 C dyz 115 -0.689406 4 C dyz
57 -0.655937 2 C dyz 144 0.654292 5 C dyz
Vector 163 Occ=0.000000D+00 E= 3.479868D+00
MO Center= -4.5D-03, 3.1D-03, 3.6D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.844093 1 C s 68 -6.842153 3 C s
97 6.843078 4 C s 155 -6.845272 6 C s
12 -3.866029 1 C py 99 3.863803 4 C py
69 3.682698 3 C px 156 -3.685130 6 C px
40 3.353684 2 C px 127 -3.353768 5 C px
Vector 164 Occ=0.000000D+00 E= 3.502110D+00
MO Center= -2.1D-01, 1.1D-01, -1.8D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.007895 1 C dyz 22 0.944550 1 C dyz
173 -0.935143 6 C dyz 115 0.928069 4 C dyz
167 0.924659 6 C dyz 109 -0.851059 4 C dyz
86 0.667723 3 C dyz 84 0.658633 3 C dxz
80 -0.631149 3 C dyz 78 -0.589917 3 C dxz
Vector 165 Occ=0.000000D+00 E= 3.503625D+00
MO Center= 2.1D-01, -1.0D-01, 2.0D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.061145 3 C dyz 107 0.999290 4 C dxz
86 -0.977275 3 C dyz 113 -0.924628 4 C dxz
20 0.905028 1 C dxz 26 -0.837035 1 C dxz
167 0.817109 6 C dyz 173 -0.726094 6 C dyz
109 0.436748 4 C dyz 42 0.428278 2 C pz
Vector 166 Occ=0.000000D+00 E= 3.527969D+00
MO Center= -8.7D-03, 5.2D-03, 3.0D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.459617 2 C s 126 -14.456394 5 C s
10 -12.263977 1 C s 68 -12.212868 3 C s
97 12.210255 4 C s 155 12.262788 6 C s
12 4.625018 1 C py 99 4.629134 4 C py
69 4.544160 3 C px 156 4.563549 6 C px
Vector 167 Occ=0.000000D+00 E= 3.559886D+00
MO Center= -1.4D-03, 1.5D-03, -7.0D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.429153 5 C px 40 5.398761 2 C px
25 -4.530519 1 C dxy 112 -4.532717 4 C dxy
68 -4.469495 3 C s 97 4.470399 4 C s
169 -4.392341 6 C dxx 82 -4.356273 3 C dxx
10 4.272974 1 C s 155 -4.272413 6 C s
Vector 168 Occ=0.000000D+00 E= 3.581283D+00
MO Center= -5.1D-03, 3.3D-03, 2.5D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.038481 2 C s 126 4.051435 5 C s
43 -2.494625 2 C s 130 -2.493614 5 C s
97 -1.910139 4 C s 155 -1.910453 6 C s
10 -1.898138 1 C s 68 -1.900675 3 C s
35 -1.661558 2 C s 122 -1.662428 5 C s
Vector 169 Occ=0.000000D+00 E= 3.618785D+00
MO Center= -1.0D-03, 1.4D-03, 9.1D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.474759 1 C dyz 115 1.477808 4 C dyz
84 1.445675 3 C dxz 171 1.441876 6 C dxz
42 1.372147 2 C pz 129 -1.372060 5 C pz
57 -1.011267 2 C dyz 144 -1.009243 5 C dyz
13 -0.942929 1 C pz 71 -0.945445 3 C pz
Vector 170 Occ=0.000000D+00 E= 3.632533D+00
MO Center= -5.5D-03, 3.4D-03, 3.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.470650 2 C dxz 142 1.471579 5 C dxz
49 -1.177429 2 C dxz 136 -1.178060 5 C dxz
57 -0.735358 2 C dyz 144 -0.734432 5 C dyz
26 0.624251 1 C dxz 113 0.623081 4 C dxz
51 0.588502 2 C dyz 138 0.587932 5 C dyz
Vector 171 Occ=0.000000D+00 E= 3.661835D+00
MO Center= -3.6D-03, 2.6D-03, 2.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.745690 2 C s 126 -6.746235 5 C s
27 -3.891571 1 C dyy 114 3.902971 4 C dyy
82 -3.490200 3 C dxx 169 3.477348 6 C dxx
6 -3.378865 1 C s 64 -3.389016 3 C s
93 3.389388 4 C s 151 3.378937 6 C s
Vector 172 Occ=0.000000D+00 E= 3.693614D+00
MO Center= -5.1D-03, 3.6D-03, 3.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.003992 2 C dxz 142 -2.002581 5 C dxz
49 -1.154332 2 C dxz 136 1.153549 5 C dxz
57 -0.999094 2 C dyz 144 1.000191 5 C dyz
26 0.982550 1 C dxz 113 -0.982054 4 C dxz
84 0.885582 3 C dxz 171 -0.888316 6 C dxz
Vector 173 Occ=0.000000D+00 E= 3.706397D+00
MO Center= -4.5D-03, 2.6D-03, 1.8D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.335874 2 C s 130 5.334378 5 C s
53 4.052529 2 C dxx 140 4.053925 5 C dxx
54 -3.600108 2 C dxy 141 -3.599234 5 C dxy
6 -2.844768 1 C s 64 -2.841555 3 C s
93 -2.843522 4 C s 151 -2.845948 6 C s
Vector 174 Occ=0.000000D+00 E= 3.718299D+00
MO Center= 9.3D-04, 9.0D-04, 1.9D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.470098 2 C s 126 -11.471547 5 C s
10 -7.379175 1 C s 68 -7.396519 3 C s
97 7.398739 4 C s 155 7.375093 6 C s
82 5.614696 3 C dxx 169 -5.577492 6 C dxx
186 -5.132455 8 H s 196 5.136325 9 H s
Vector 175 Occ=0.000000D+00 E= 3.739200D+00
MO Center= -5.2D-03, 1.9D-03, 1.3D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -1.997844 4 C dxy 25 1.979961 1 C dxy
206 1.875178 10 H s 169 -1.862931 6 C dxx
186 -1.857941 8 H s 196 -1.863470 9 H s
82 1.842935 3 C dxx 176 1.840859 7 H s
54 1.726589 2 C dxy 141 -1.732052 5 C dxy
Vector 176 Occ=0.000000D+00 E= 3.760349D+00
MO Center= -5.4D-03, 5.4D-03, -5.4D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.047651 1 C s 68 -8.020063 3 C s
97 8.015515 4 C s 155 -8.042611 6 C s
27 -5.438148 1 C dyy 114 -5.407992 4 C dyy
82 5.367287 3 C dxx 169 5.384922 6 C dxx
176 4.734303 7 H s 186 -4.710895 8 H s
Vector 177 Occ=0.000000D+00 E= 3.899883D+00
MO Center= -5.0D-03, 3.4D-03, 1.2D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.350283 2 C s 126 -6.350598 5 C s
54 -4.945891 2 C dxy 141 4.942830 5 C dxy
83 4.478837 3 C dxy 170 -4.478218 6 C dxy
53 4.363507 2 C dxx 140 -4.363710 5 C dxx
176 -3.852491 7 H s 186 -3.852977 8 H s
Vector 178 Occ=0.000000D+00 E= 3.944221D+00
MO Center= 8.2D-03, -3.2D-03, 2.7D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.656851 2 C s 126 -0.656843 5 C s
191 0.571050 8 H pz 201 0.570826 9 H pz
181 -0.566912 7 H pz 211 -0.567146 10 H pz
10 -0.471599 1 C s 84 0.473356 3 C dxz
155 0.470768 6 C s 171 0.472138 6 C dxz
Vector 179 Occ=0.000000D+00 E= 3.966288D+00
MO Center= -1.8D-02, 1.0D-02, 2.9D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.575593 7 H pz 211 0.576135 10 H pz
191 0.571511 8 H pz 201 0.570976 9 H pz
184 -0.508652 7 H pz 214 -0.509238 10 H pz
194 -0.506188 8 H pz 204 -0.505966 9 H pz
22 -0.483229 1 C dyz 28 0.482383 1 C dyz
Vector 180 Occ=0.000000D+00 E= 3.969718D+00
MO Center= -2.3D-03, 1.3D-03, -1.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -5.476821 7 H s 186 5.474614 8 H s
196 -5.476624 9 H s 206 5.474278 10 H s
27 5.429970 1 C dyy 114 5.428270 4 C dyy
82 -4.767445 3 C dxx 169 -4.763909 6 C dxx
6 3.730419 1 C s 64 -3.733039 3 C s
Vector 181 Occ=0.000000D+00 E= 3.982753D+00
MO Center= -6.1D-03, 3.8D-03, 4.6D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.615835 3 C dxz 171 -0.616097 6 C dxz
181 -0.579291 7 H pz 191 0.577672 8 H pz
201 -0.578656 9 H pz 211 0.578385 10 H pz
28 -0.553260 1 C dyz 115 0.554028 4 C dyz
184 0.538231 7 H pz 194 -0.536844 8 H pz
Vector 182 Occ=0.000000D+00 E= 3.984800D+00
MO Center= -3.7D-03, 3.5D-03, 2.9D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.353657 1 C s 68 -4.349603 3 C s
97 -4.345904 4 C s 155 4.347046 6 C s
40 2.708918 2 C px 127 2.702114 5 C px
41 -1.351877 2 C py 128 -1.347640 5 C py
11 1.296410 1 C px 98 1.295038 4 C px
Vector 183 Occ=0.000000D+00 E= 4.007684D+00
MO Center= -2.4D-03, 2.1D-03, 4.0D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.609344 7 H pz 191 0.609643 8 H pz
201 -0.609838 9 H pz 211 -0.609119 10 H pz
184 -0.564127 7 H pz 194 -0.564381 8 H pz
204 0.564533 9 H pz 214 0.563925 10 H pz
13 0.433346 1 C pz 71 0.433797 3 C pz
Vector 184 Occ=0.000000D+00 E= 4.032679D+00
MO Center= -1.7D-02, 9.5D-03, 2.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.652059 7 H s 206 3.654900 10 H s
186 3.602312 8 H s 196 3.600513 9 H s
27 -2.861007 1 C dyy 169 -2.845853 6 C dxx
82 -2.819436 3 C dxx 114 -2.832464 4 C dyy
39 -2.737366 2 C s 126 -2.736399 5 C s
Vector 185 Occ=0.000000D+00 E= 4.045947D+00
MO Center= 8.8D-03, -3.4D-03, 1.4D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -2.720078 8 H s 196 -2.722301 9 H s
176 2.648182 7 H s 206 2.646194 10 H s
65 1.557341 3 C px 152 1.526504 6 C px
95 -1.495486 4 C py 114 1.497853 4 C dyy
8 -1.463030 1 C py 27 -1.440655 1 C dyy
Vector 186 Occ=0.000000D+00 E= 4.088103D+00
MO Center= -3.5D-03, 2.8D-03, 3.2D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.486648 1 C s 68 2.492042 3 C s
97 2.490662 4 C s 155 2.490617 6 C s
39 -2.056048 2 C s 126 -2.056553 5 C s
43 2.039390 2 C s 130 2.038728 5 C s
53 1.577231 2 C dxx 140 1.577734 5 C dxx
Vector 187 Occ=0.000000D+00 E= 4.182760D+00
MO Center= -6.5D-04, 9.9D-04, 3.3D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.910970 3 C py 157 1.902477 6 C py
54 -1.446724 2 C dxy 98 1.444784 4 C px
141 1.444747 5 C dxy 11 1.431883 1 C px
53 1.331148 2 C dxx 140 -1.332849 5 C dxx
12 1.261323 1 C py 99 1.258167 4 C py
Vector 188 Occ=0.000000D+00 E= 4.194842D+00
MO Center= -1.3D-02, 7.0D-03, 2.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.187615 2 C px 127 -9.188545 5 C px
10 8.414227 1 C s 68 -8.378689 3 C s
97 8.379211 4 C s 155 -8.413947 6 C s
11 4.764565 1 C px 98 -4.755464 4 C px
41 -4.586272 2 C py 128 4.583917 5 C py
Vector 189 Occ=0.000000D+00 E= 4.215303D+00
MO Center= -1.5D-04, 9.4D-04, 3.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.219731 2 C s 126 -7.218880 5 C s
82 5.414645 3 C dxx 169 -5.382635 6 C dxx
186 -5.309300 8 H s 196 5.307997 9 H s
176 -5.277488 7 H s 206 5.278202 10 H s
114 -5.204444 4 C dyy 27 5.174755 1 C dyy
Vector 190 Occ=0.000000D+00 E= 4.257683D+00
MO Center= -3.2D-03, 2.5D-03, 1.8D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.846882 3 C dxx 169 1.845506 6 C dxx
36 1.743230 2 C px 123 1.743765 5 C px
176 -1.475092 7 H s 186 1.473944 8 H s
196 1.477807 9 H s 206 -1.473414 10 H s
27 1.448905 1 C dyy 114 -1.451527 4 C dyy
Vector 191 Occ=0.000000D+00 E= 4.453720D+00
MO Center= -1.7D-02, 9.1D-03, 1.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.204690 2 C s 126 -5.204925 5 C s
10 -3.576861 1 C s 155 3.576804 6 C s
68 -3.537115 3 C s 97 3.537924 4 C s
176 2.138749 7 H s 206 -2.138759 10 H s
186 2.114221 8 H s 196 -2.115461 9 H s
Vector 192 Occ=0.000000D+00 E= 4.505341D+00
MO Center= 9.3D-03, -3.8D-03, 1.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.451154 2 C px 131 -3.457639 5 C px
68 -3.080975 3 C s 97 3.081472 4 C s
10 3.042147 1 C s 155 -3.042433 6 C s
16 2.100599 1 C py 103 -2.099544 4 C py
95 -1.856923 4 C py 186 1.861354 8 H s
Vector 193 Occ=0.000000D+00 E= 4.635845D+00
MO Center= -4.6D-03, 3.1D-03, 1.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.345798 2 C s 130 4.345398 5 C s
10 1.985744 1 C s 68 1.987938 3 C s
97 1.986676 4 C s 155 1.985661 6 C s
39 -1.796894 2 C s 126 -1.796082 5 C s
176 -1.776634 7 H s 186 -1.777398 8 H s
Vector 194 Occ=0.000000D+00 E= 4.835079D+00
MO Center= -7.8D-03, 4.7D-03, 1.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.363025 2 C px 131 -3.364454 5 C px
36 -2.884824 2 C px 123 2.887116 5 C px
82 2.667702 3 C dxx 169 2.647326 6 C dxx
25 2.581373 1 C dxy 112 2.592102 4 C dxy
16 2.216917 1 C py 103 -2.214580 4 C py
Vector 195 Occ=0.000000D+00 E= 4.910897D+00
MO Center= 1.0D-02, -4.0D-03, 3.0D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.722694 1 C s 68 -2.712925 3 C s
97 -2.710878 4 C s 155 2.720930 6 C s
40 2.498994 2 C px 127 2.496766 5 C px
41 -1.246506 2 C py 82 -1.249832 3 C dxx
128 -1.246705 5 C py 169 1.240056 6 C dxx
Vector 196 Occ=0.000000D+00 E= 4.933324D+00
MO Center= -1.9D-02, 1.0D-02, 2.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.573794 2 C dxx 140 2.569663 5 C dxx
54 -2.046544 2 C dxy 141 -2.051025 5 C dxy
35 1.995901 2 C s 122 1.996000 5 C s
6 -1.638785 1 C s 64 -1.634937 3 C s
93 -1.634153 4 C s 151 -1.639929 6 C s
Vector 197 Occ=0.000000D+00 E= 4.999071D+00
MO Center= -1.4D-02, 8.2D-03, 2.0D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.546497 1 C dyy 114 -3.487535 4 C dyy
169 -3.037523 6 C dxx 176 -3.001879 7 H s
206 3.001927 10 H s 82 2.972179 3 C dxx
186 -2.951562 8 H s 196 2.951151 9 H s
170 -2.580711 6 C dxy 83 2.553022 3 C dxy
Vector 198 Occ=0.000000D+00 E= 5.030056D+00
MO Center= 1.2D-02, -5.1D-03, 2.8D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.161797 2 C px 127 -4.162776 5 C px
82 -3.789544 3 C dxx 169 -3.741879 6 C dxx
114 3.635280 4 C dyy 27 3.581428 1 C dyy
186 2.863094 8 H s 196 -2.862768 9 H s
176 -2.817575 7 H s 206 2.817704 10 H s
Vector 199 Occ=0.000000D+00 E= 5.104390D+00
MO Center= -5.4D-03, 3.6D-03, 2.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.977462 2 C dxx 140 -3.977128 5 C dxx
54 -3.908286 2 C dxy 141 3.906865 5 C dxy
6 -2.364020 1 C s 64 -2.361368 3 C s
93 2.360654 4 C s 151 2.363193 6 C s
35 2.101055 2 C s 122 -2.100418 5 C s
Vector 200 Occ=0.000000D+00 E= 8.479888D+00
MO Center= -2.0D-03, 1.9D-03, 1.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.223748 1 C s 64 3.231258 3 C s
93 3.230908 4 C s 151 3.223716 6 C s
35 3.103396 2 C s 122 3.103166 5 C s
39 1.995504 2 C s 126 1.995291 5 C s
43 -1.876121 2 C s 130 -1.876069 5 C s
Vector 201 Occ=0.000000D+00 E= 8.706876D+00
MO Center= -4.6D-03, 3.2D-03, 1.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.541317 1 C s 64 -3.537151 3 C s
93 -3.538043 4 C s 151 3.540055 6 C s
10 2.863282 1 C s 68 -2.864715 3 C s
97 -2.865371 4 C s 155 2.862850 6 C s
21 -1.628837 1 C dyy 108 1.628019 4 C dyy
Vector 202 Occ=0.000000D+00 E= 8.715124D+00
MO Center= -6.3D-03, 3.9D-03, 2.1D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.566516 2 C s 126 -4.566311 5 C s
35 3.893686 2 C s 122 -3.893671 5 C s
6 2.294831 1 C s 64 2.288259 3 C s
93 -2.286628 4 C s 151 -2.296954 6 C s
52 -1.878889 2 C dzz 139 1.878875 5 C dzz
Vector 203 Occ=0.000000D+00 E= 8.903045D+00
MO Center= -8.4D-03, 5.1D-03, 1.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.593384 1 C s 155 -4.593132 6 C s
68 -4.566531 3 C s 97 4.566844 4 C s
44 3.729967 2 C px 131 -3.730424 5 C px
6 3.062582 1 C s 64 -3.052271 3 C s
93 3.052592 4 C s 151 -3.062382 6 C s
Vector 204 Occ=0.000000D+00 E= 8.964428D+00
MO Center= 2.1D-03, -4.9D-04, 1.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.759811 2 C s 126 -6.761554 5 C s
68 -5.167119 3 C s 97 5.168050 4 C s
10 -5.136927 1 C s 155 5.138028 6 C s
64 -2.731506 3 C s 93 2.732287 4 C s
6 -2.712107 1 C s 151 2.712750 6 C s
Vector 205 Occ=0.000000D+00 E= 9.024179D+00
MO Center= -5.7D-03, 4.0D-03, 2.0D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.834661 2 C s 130 5.834651 5 C s
39 -5.115725 2 C s 126 -5.113415 5 C s
35 -3.661396 2 C s 122 -3.660699 5 C s
10 2.963044 1 C s 68 2.955312 3 C s
97 2.953192 4 C s 155 2.961356 6 C s
Vector 206 Occ=0.000000D+00 E= 3.425073D+01
MO Center= -3.7D-03, 2.7D-03, 2.4D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.606982 2 C s 130 4.607032 5 C s
39 -3.975559 2 C s 126 -3.975376 5 C s
35 -3.162220 2 C s 122 -3.162359 5 C s
31 2.537824 2 C s 118 2.537919 5 C s
6 -2.425688 1 C s 64 -2.427407 3 C s
Vector 207 Occ=0.000000D+00 E= 3.478616D+01
MO Center= -4.3D-03, 3.0D-03, 1.0D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.169432 1 C s 64 -3.167727 3 C s
93 -3.167811 4 C s 151 3.169170 6 C s
10 3.140795 1 C s 68 -3.140528 3 C s
97 -3.140831 4 C s 155 3.140968 6 C s
2 -2.243484 1 C s 60 2.242993 3 C s
Vector 208 Occ=0.000000D+00 E= 3.595617D+01
MO Center= -5.7D-03, 3.8D-03, 1.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.623935 2 C s 122 -3.623645 5 C s
39 3.429611 2 C s 126 -3.429280 5 C s
31 -2.479085 2 C s 118 2.478883 5 C s
10 2.368682 1 C s 68 2.364750 3 C s
97 -2.364888 4 C s 155 -2.368928 6 C s
Vector 209 Occ=0.000000D+00 E= 3.645032D+01
MO Center= -4.5D-03, 2.8D-03, 1.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.567845 2 C s 130 -5.567831 5 C s
39 5.343168 2 C s 126 5.345171 5 C s
10 -3.653491 1 C s 68 -3.654381 3 C s
97 -3.651758 4 C s 155 -3.658926 6 C s
6 -3.220755 1 C s 64 -3.222878 3 C s
Vector 210 Occ=0.000000D+00 E= 3.648796D+01
MO Center= -3.5D-03, 2.6D-03, 1.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.696085 1 C s 68 -4.695150 3 C s
97 4.698283 4 C s 155 -4.692666 6 C s
44 3.850720 2 C px 131 -3.851930 5 C px
6 3.743742 1 C s 64 -3.742156 3 C s
93 3.745050 4 C s 151 -3.740824 6 C s
Vector 211 Occ=0.000000D+00 E= 3.720607D+01
MO Center= -3.1D-03, 2.7D-03, 1.8D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.700739 2 C s 126 -6.698916 5 C s
10 -4.255657 1 C s 68 -4.261476 3 C s
97 4.259852 4 C s 155 4.254814 6 C s
6 -3.735939 1 C s 64 -3.741110 3 C s
93 3.739561 4 C s 151 3.734479 6 C s
center of mass
--------------
x = -0.00780883 y = 0.00553766 z = 0.00033537
moments of inertia (a.u.)
------------------
218.587616801906 89.826258669721 0.319867843580
89.826258669721 353.783955871823 1.248147286152
0.319867843580 1.248147286152 572.350706158405
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 0.000957 0.156481 0.156481 -0.312005
1 0 1 0 -0.000401 -0.110881 -0.110881 0.221362
1 0 0 1 0.000227 -0.006970 -0.006970 0.014167
2 2 0 0 -22.588466 -114.696112 -114.696112 206.803758
2 1 1 0 -1.137527 25.540610 25.540610 -52.218746
2 1 0 1 -0.006284 0.089508 0.089508 -0.185300
2 0 2 0 -24.301439 -76.256569 -76.256569 128.211699
2 0 1 1 -0.022490 0.351732 0.351732 -0.725955
2 0 0 2 -28.466339 -14.236328 -14.236328 0.006317
Line search:
step= 1.00 grad=-5.7D-06 hess= 2.3D-06 energy= -230.886722 mode=accept
new step= 1.00 predicted energy= -230.886722
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.92289720 1.27107980 -0.00477001
2 C 6.0000 0.34630244 0.70527635 -0.00562086
3 C 6.0000 1.56151515 0.03084743 -0.00555592
4 C 6.0000 0.91489164 -1.26485165 0.00767515
5 C 6.0000 -0.35472121 -0.69940151 0.00615414
6 C 6.0000 -1.56991550 -0.02535502 0.00311490
7 H 1.0000 -1.29545631 2.28865984 -0.00352984
8 H 1.0000 2.59869003 0.34468844 -0.01542113
9 H 1.0000 1.28764453 -2.28230821 0.01915144
10 H 1.0000 -2.60703606 -0.33947297 0.00131213
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 190.4351858135
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3120050222 0.2213615883 0.0141672651
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.96791E-07
Largest S eigenvalue : 8.39416E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.97D-07 1.91D-06 8.39D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1373.4
Time prior to 1st pass: 1373.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230738
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.8867219696 -4.21D+02 1.49D-06 4.79D-08 1393.7
d= 0,ls=0.0,diis 2 -230.8867219492 2.05D-08 3.46D-06 2.00D-07 1414.0
Total DFT energy = -230.886721949184
One electron energy = -686.345921139188
Coulomb energy = 298.987590434862
Exchange-Corr. energy = -33.963577058403
Nuclear repulsion energy = 190.435185813545
Numeric. integr. density = 40.000017021744
Total iterative time = 40.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.021258D+01
MO Center= -1.2D+00, 5.9D-01, -6.6D-04, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.405791 6 C s 1 0.390180 1 C s
147 0.325266 6 C s 2 0.312771 1 C s
88 0.035503 4 C s 59 0.034633 3 C s
151 0.031842 6 C s 155 0.030679 6 C s
6 0.030362 1 C s 10 0.029207 1 C s
Vector 2 Occ=2.000000D+00 E=-1.021239D+01
MO Center= 1.2D+00, -6.3D-01, 1.2D-03, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.403827 4 C s 59 0.392210 3 C s
89 0.323733 4 C s 60 0.314433 3 C s
146 -0.036312 6 C s 1 -0.033800 1 C s
93 0.030682 4 C s 97 0.030178 4 C s
64 0.029600 3 C s 147 -0.029326 6 C s
Vector 3 Occ=2.000000D+00 E=-1.021222D+01
MO Center= -1.2D+00, 6.5D-01, -9.8D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.407217 1 C s 146 -0.391469 6 C s
2 0.325963 1 C s 147 -0.313339 6 C s
6 0.038513 1 C s 10 0.038193 1 C s
151 -0.037308 6 C s 155 -0.037020 6 C s
Vector 4 Occ=2.000000D+00 E=-1.021203D+01
MO Center= 1.2D+00, -6.0D-01, 8.6D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.405220 3 C s 88 -0.393539 4 C s
60 0.324364 3 C s 89 -0.315000 4 C s
64 0.038160 3 C s 68 0.038159 3 C s
93 -0.037269 4 C s 97 -0.037287 4 C s
Vector 5 Occ=2.000000D+00 E=-1.019018D+01
MO Center= 5.9D-02, 1.3D-01, -8.0D-04, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.434251 2 C s 117 0.361423 5 C s
31 0.348195 2 C s 118 0.289912 5 C s
43 -0.050486 2 C s 130 -0.048113 5 C s
39 0.047709 2 C s 126 0.041305 5 C s
35 0.026874 2 C s
Vector 6 Occ=2.000000D+00 E=-1.019004D+01
MO Center= -6.8D-02, -1.2D-01, 1.3D-03, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.434359 5 C s 30 -0.361552 2 C s
118 0.347673 5 C s 31 -0.289284 2 C s
126 0.039036 5 C s 122 0.034089 5 C s
39 -0.030889 2 C s 35 -0.029708 2 C s
Vector 7 Occ=2.000000D+00 E=-9.285373D-01
MO Center= -4.0D-03, 2.9D-03, 1.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.248211 2 C s 122 0.248190 5 C s
6 0.177691 1 C s 64 0.177721 3 C s
93 0.177728 4 C s 151 0.177689 6 C s
31 -0.094298 2 C s 118 -0.094291 5 C s
2 -0.064396 1 C s 60 -0.064416 3 C s
Vector 8 Occ=2.000000D+00 E=-8.121832D-01
MO Center= -3.9D-03, 2.9D-03, 1.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239851 1 C s 64 -0.239860 3 C s
93 -0.239865 4 C s 151 0.239856 6 C s
36 -0.103291 2 C px 123 -0.103284 5 C px
10 0.089239 1 C s 68 -0.089283 3 C s
97 -0.089240 4 C s 155 0.089245 6 C s
Vector 9 Occ=2.000000D+00 E=-6.751136D-01
MO Center= -6.2D-03, 4.0D-03, 2.1D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.270579 2 C s 122 -0.270583 5 C s
6 0.177512 1 C s 64 0.176957 3 C s
93 -0.176971 4 C s 151 -0.177505 6 C s
10 0.102518 1 C s 68 0.102337 3 C s
97 -0.102345 4 C s 155 -0.102510 6 C s
Vector 10 Occ=2.000000D+00 E=-6.075782D-01
MO Center= -2.0D-03, 1.8D-03, 2.3D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.233159 1 C s 64 -0.233616 3 C s
93 0.233479 4 C s 151 -0.233317 6 C s
36 -0.107542 2 C px 123 0.107499 5 C px
10 0.096694 1 C s 68 -0.096957 3 C s
97 0.096884 4 C s 155 -0.096781 6 C s
Vector 11 Occ=2.000000D+00 E=-5.999026D-01
MO Center= -4.3D-03, 3.0D-03, 2.1D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.166934 1 C s 35 -0.166877 2 C s
64 0.166664 3 C s 93 0.166859 4 C s
122 -0.166867 5 C s 151 0.166736 6 C s
176 0.102106 7 H s 186 0.102001 8 H s
196 0.102073 9 H s 206 0.102039 10 H s
Vector 12 Occ=2.000000D+00 E=-5.215399D-01
MO Center= -4.2D-03, 3.1D-03, 2.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.141918 3 C px 152 0.141937 6 C px
176 -0.132016 7 H s 186 0.131970 8 H s
196 0.131963 9 H s 206 -0.132021 10 H s
61 0.108125 3 C px 148 0.108144 6 C px
8 -0.103816 1 C py 95 -0.103705 4 C py
Vector 13 Occ=2.000000D+00 E=-4.671286D-01
MO Center= -7.4D-03, 3.5D-03, 2.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.243085 2 C s 122 -0.241918 5 C s
152 -0.131714 6 C px 65 -0.131015 3 C px
6 -0.106547 1 C s 64 -0.106527 3 C s
93 0.106108 4 C s 151 0.106123 6 C s
196 0.100132 9 H s 206 0.100228 10 H s
Vector 14 Occ=2.000000D+00 E=-4.664413D-01
MO Center= -3.2D-03, 3.6D-03, 2.0D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.172707 5 C s 35 0.171049 2 C s
66 0.161173 3 C py 153 -0.161203 6 C py
8 0.134985 1 C py 95 -0.134410 4 C py
62 0.117242 3 C py 149 -0.117253 6 C py
94 -0.100657 4 C px 7 0.100092 1 C px
Vector 15 Occ=2.000000D+00 E=-4.090446D-01
MO Center= -4.0D-03, 2.9D-03, 1.2D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.182143 2 C pz 125 0.182114 5 C pz
9 0.141756 1 C pz 67 0.141755 3 C pz
96 0.141763 4 C pz 154 0.141760 6 C pz
34 0.117292 2 C pz 121 0.117272 5 C pz
42 0.101991 2 C pz 129 0.101980 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.027861D-01
MO Center= -1.4D-03, 1.5D-03, 2.3D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.177263 2 C px 123 -0.177291 5 C px
65 -0.154360 3 C px 152 0.154121 6 C px
7 -0.130243 1 C px 94 0.130417 4 C px
32 0.119660 2 C px 119 -0.119678 5 C px
61 -0.109909 3 C px 148 0.109731 6 C px
Vector 17 Occ=2.000000D+00 E=-3.966141D-01
MO Center= -4.2D-03, 3.0D-03, 1.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.202062 3 C py 153 0.202107 6 C py
7 -0.152397 1 C px 94 -0.152252 4 C px
62 0.141471 3 C py 149 0.141479 6 C py
8 -0.133617 1 C py 95 -0.133714 4 C py
36 0.108831 2 C px 123 0.108910 5 C px
Vector 18 Occ=2.000000D+00 E=-2.801805D-01
MO Center= -3.7D-03, 2.7D-03, 3.0D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.197641 1 C pz 67 -0.197718 3 C pz
96 -0.197708 4 C pz 154 0.197652 6 C pz
13 0.161128 1 C pz 71 -0.161168 3 C pz
100 -0.161157 4 C pz 158 0.161139 6 C pz
5 0.132036 1 C pz 63 -0.132084 3 C pz
Vector 19 Occ=2.000000D+00 E=-2.505982D-01
MO Center= -4.5D-03, 3.0D-03, 2.7D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.239583 2 C py 124 -0.239628 5 C py
41 0.193567 2 C py 128 -0.193636 5 C py
33 0.159905 2 C py 120 -0.159937 5 C py
10 0.146029 1 C s 68 0.145871 3 C s
97 0.145919 4 C s 155 0.146032 6 C s
Vector 20 Occ=2.000000D+00 E=-2.160974D-01
MO Center= -5.3D-03, 3.5D-03, 1.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.221853 2 C pz 125 -0.221857 5 C pz
42 0.192679 2 C pz 129 -0.192685 5 C pz
13 0.149996 1 C pz 71 0.149708 3 C pz
100 -0.149731 4 C pz 158 -0.149986 6 C pz
9 0.148118 1 C pz 67 0.147794 3 C pz
Vector 21 Occ=0.000000D+00 E=-4.588386D-02
MO Center= -3.4D-03, 2.6D-03, -2.3D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.321642 1 C pz 75 -0.321889 3 C pz
104 0.321760 4 C pz 162 -0.321752 6 C pz
13 0.283887 1 C pz 71 -0.284102 3 C pz
100 0.284003 4 C pz 158 -0.283977 6 C pz
9 0.209963 1 C pz 67 -0.210088 3 C pz
Vector 22 Occ=0.000000D+00 E=-3.311762D-02
MO Center= -4.8D-03, 3.3D-03, -8.6D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.404095 2 C pz 133 0.404004 5 C pz
42 0.312814 2 C pz 129 0.312805 5 C pz
17 -0.282853 1 C pz 75 -0.282358 3 C pz
104 -0.282487 4 C pz 162 -0.282637 6 C pz
38 0.228391 2 C pz 125 0.228383 5 C pz
Vector 23 Occ=0.000000D+00 E=-2.041721D-03
MO Center= -6.7D-03, 3.8D-03, 1.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.307109 2 C s 130 5.306691 5 C s
178 -2.185635 7 H s 188 -2.183700 8 H s
198 -2.183976 9 H s 208 -2.186049 10 H s
16 1.973321 1 C py 103 -1.972654 4 C py
73 1.952303 3 C px 160 -1.953245 6 C px
Vector 24 Occ=0.000000D+00 E= 3.508611D-03
MO Center= -5.4D-03, 4.2D-03, 3.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.955380 7 H s 188 1.953575 8 H s
198 -1.952748 9 H s 208 -1.955110 10 H s
73 -1.278308 3 C px 160 -1.279058 6 C px
15 0.954738 1 C px 102 0.955057 4 C px
14 -0.919916 1 C s 72 -0.920735 3 C s
Vector 25 Occ=0.000000D+00 E= 8.098746D-03
MO Center= -1.3D-03, 1.6D-03, 7.2D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.116394 7 H s 188 -2.118454 8 H s
198 -2.118707 9 H s 208 2.116034 10 H s
73 1.172254 3 C px 160 1.169874 6 C px
16 -1.146668 1 C py 103 -1.148935 4 C py
44 0.693174 2 C px 131 0.693719 5 C px
Vector 26 Occ=0.000000D+00 E= 2.945515D-02
MO Center= -3.1D-03, 2.3D-03, 5.4D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.285197 7 H s 188 4.287054 8 H s
198 -4.287318 9 H s 208 4.285321 10 H s
16 4.111815 1 C py 103 -4.112948 4 C py
44 3.845773 2 C px 131 -3.847476 5 C px
73 -3.322467 3 C px 160 3.320603 6 C px
Vector 27 Occ=0.000000D+00 E= 5.509930D-02
MO Center= -4.2D-03, 4.2D-03, 1.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.692565 2 C s 130 15.687095 5 C s
14 -7.215341 1 C s 72 -7.223886 3 C s
101 -7.228330 4 C s 159 -7.218959 6 C s
73 2.951336 3 C px 160 -2.953946 6 C px
15 -2.436737 1 C px 102 2.437509 4 C px
Vector 28 Occ=0.000000D+00 E= 5.705507D-02
MO Center= -4.9D-03, 2.0D-03, 6.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.769752 5 C s 43 3.748336 2 C s
178 3.330048 7 H s 188 3.330506 8 H s
198 -3.330160 9 H s 208 -3.329272 10 H s
16 -2.864396 1 C py 103 -2.860942 4 C py
14 2.250860 1 C s 72 2.250074 3 C s
Vector 29 Occ=0.000000D+00 E= 5.955113D-02
MO Center= -4.1D-03, 3.0D-03, -3.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.486167 1 C pz 75 0.485400 3 C pz
104 0.484798 4 C pz 162 0.485727 6 C pz
46 -0.215238 2 C pz 133 -0.214476 5 C pz
13 -0.212331 1 C pz 71 -0.212334 3 C pz
100 -0.212341 4 C pz 158 -0.212327 6 C pz
Vector 30 Occ=0.000000D+00 E= 6.665721D-02
MO Center= -4.6D-03, 3.2D-03, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.252114 1 C s 72 1.252732 3 C s
101 1.252372 4 C s 159 1.252337 6 C s
10 -0.863335 1 C s 68 -0.863783 3 C s
97 -0.863794 4 C s 155 -0.863428 6 C s
178 -0.779506 7 H s 188 -0.778194 8 H s
Vector 31 Occ=0.000000D+00 E= 8.297701D-02
MO Center= -5.0D-03, 3.2D-03, -4.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.055251 1 C pz 75 2.055967 3 C pz
104 -2.055321 4 C pz 162 -2.056021 6 C pz
46 -1.684700 2 C pz 133 1.684721 5 C pz
42 -0.231539 2 C pz 129 0.231551 5 C pz
38 -0.130920 2 C pz 125 0.130921 5 C pz
Vector 32 Occ=0.000000D+00 E= 8.553926D-02
MO Center= -3.9D-03, 2.9D-03, -1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.661966 1 C pz 75 -0.659968 3 C pz
104 -0.661936 4 C pz 162 0.659919 6 C pz
13 -0.208966 1 C pz 71 0.208816 3 C pz
100 0.208906 4 C pz 158 -0.208889 6 C pz
16 -0.058752 1 C py 9 -0.055077 1 C pz
Vector 33 Occ=0.000000D+00 E= 9.708477D-02
MO Center= -3.4D-03, 2.6D-03, 3.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.639925 7 H s 188 -1.640582 8 H s
198 -1.640764 9 H s 208 1.639791 10 H s
15 1.485867 1 C px 102 1.487855 4 C px
73 1.296815 3 C px 160 1.294669 6 C px
74 -0.887547 3 C py 161 -0.886272 6 C py
Vector 34 Occ=0.000000D+00 E= 1.073553D-01
MO Center= -5.1D-03, 3.5D-03, -5.3D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.952535 2 C s 130 17.955177 5 C s
73 5.506152 3 C px 160 -5.507448 6 C px
16 5.278798 1 C py 103 -5.276816 4 C py
178 -4.384473 7 H s 188 -4.382160 8 H s
198 -4.381908 9 H s 208 -4.385131 10 H s
Vector 35 Occ=0.000000D+00 E= 1.195728D-01
MO Center= -1.7D-02, 9.0D-03, 2.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.169940 2 C s 130 -5.161825 5 C s
102 -4.705348 4 C px 15 -4.636415 1 C px
72 4.382011 3 C s 101 -4.365872 4 C s
14 4.277578 1 C s 159 -4.297087 6 C s
160 3.650501 6 C px 73 3.545069 3 C px
Vector 36 Occ=0.000000D+00 E= 1.196213D-01
MO Center= -4.0D-03, 2.6D-03, 3.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -3.194870 7 H s 198 3.196490 9 H s
16 3.127587 1 C py 103 3.130430 4 C py
73 -3.077523 3 C px 160 -3.079065 6 C px
188 3.035594 8 H s 208 -3.037420 10 H s
15 -1.274687 1 C px 102 -1.273328 4 C px
Vector 37 Occ=0.000000D+00 E= 1.222363D-01
MO Center= 9.0D-03, -2.6D-03, 4.9D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.663241 2 C px 131 -15.685120 5 C px
16 12.213711 1 C py 103 -12.225776 4 C py
161 10.687406 6 C py 74 -10.633370 3 C py
45 -7.843803 2 C py 132 7.799713 5 C py
188 7.777565 8 H s 198 -7.775605 9 H s
Vector 38 Occ=0.000000D+00 E= 1.330269D-01
MO Center= -3.6D-03, 2.6D-03, 1.9D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.127117 1 C pz 75 -2.134329 3 C pz
104 2.134320 4 C pz 162 -2.127269 6 C pz
13 -0.345134 1 C pz 71 0.343877 3 C pz
100 -0.343868 4 C pz 158 0.345138 6 C pz
9 -0.082617 1 C pz 154 0.082618 6 C pz
Vector 39 Occ=0.000000D+00 E= 1.336562D-01
MO Center= -1.9D-03, 1.9D-03, 8.9D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.170246 7 H s 188 -3.175989 8 H s
198 -3.175211 9 H s 208 3.170716 10 H s
44 2.114554 2 C px 131 2.116245 5 C px
16 -2.048327 1 C py 103 -2.054075 4 C py
73 1.978112 3 C px 160 1.972243 6 C px
Vector 40 Occ=0.000000D+00 E= 1.411984D-01
MO Center= -3.3D-03, 1.2D-03, 2.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.789348 2 C pz 133 -3.793566 5 C pz
17 -1.690247 1 C pz 162 1.692576 6 C pz
75 -1.683057 3 C pz 104 1.685390 4 C pz
13 -0.389657 1 C pz 71 -0.391125 3 C pz
100 0.390844 4 C pz 158 0.389431 6 C pz
Vector 41 Occ=0.000000D+00 E= 1.416200D-01
MO Center= -6.1D-03, 3.5D-03, 7.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.577919 2 C py 132 -5.579111 5 C py
16 -4.987049 1 C py 103 4.986587 4 C py
43 -3.784885 2 C s 130 -3.776987 5 C s
73 -3.731807 3 C px 160 3.737884 6 C px
74 -3.327053 3 C py 161 3.331865 6 C py
Vector 42 Occ=0.000000D+00 E= 1.423388D-01
MO Center= -3.7D-03, 3.9D-03, 3.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.809437 2 C pz 133 2.803768 5 C pz
17 -1.462765 1 C pz 75 -1.463000 3 C pz
104 -1.461253 4 C pz 162 -1.460105 6 C pz
42 -0.393024 2 C pz 129 -0.393375 5 C pz
73 0.203586 3 C px 160 -0.199498 6 C px
Vector 43 Occ=0.000000D+00 E= 1.452669D-01
MO Center= -6.7D-03, 4.1D-03, 1.2D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.089179 1 C px 102 -6.099876 4 C px
73 6.021695 3 C px 160 -6.042802 6 C px
178 3.930479 7 H s 208 -3.929453 10 H s
188 -3.901467 8 H s 198 3.903585 9 H s
74 -3.102336 3 C py 161 3.073322 6 C py
Vector 44 Occ=0.000000D+00 E= 1.508371D-01
MO Center= -2.5D-03, 2.0D-03, -1.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.643551 2 C s 130 -14.639584 5 C s
14 9.781685 1 C s 72 9.780999 3 C s
101 -9.783268 4 C s 159 -9.783660 6 C s
16 -7.256294 1 C py 103 -7.276155 4 C py
74 -6.090314 3 C py 161 -6.095318 6 C py
Vector 45 Occ=0.000000D+00 E= 1.571351D-01
MO Center= -4.9D-03, 3.2D-03, -5.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.669677 2 C s 130 -7.670900 5 C s
14 6.759876 1 C s 72 6.770395 3 C s
101 -6.769964 4 C s 159 -6.759468 6 C s
45 -3.544242 2 C py 132 -3.533980 5 C py
178 -2.181182 7 H s 188 -2.181144 8 H s
Vector 46 Occ=0.000000D+00 E= 1.867347D-01
MO Center= -3.8D-03, 2.7D-03, 2.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.790224 2 C s 130 11.794702 5 C s
14 -4.778248 1 C s 72 -4.784268 3 C s
101 -4.782623 4 C s 159 -4.775009 6 C s
45 3.320190 2 C py 132 -3.322654 5 C py
15 -2.715317 1 C px 74 -2.726942 3 C py
Vector 47 Occ=0.000000D+00 E= 1.967513D-01
MO Center= -3.7D-03, 2.6D-03, 5.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.721498 2 C pz 133 -7.721452 5 C pz
17 -4.583990 1 C pz 75 -4.586635 3 C pz
104 4.586691 4 C pz 162 4.583945 6 C pz
42 -0.712420 2 C pz 129 0.712409 5 C pz
13 0.428472 1 C pz 71 0.428813 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.033319D-01
MO Center= -3.9D-03, 2.8D-03, 1.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.471715 2 C s 130 48.470673 5 C s
14 -23.101229 1 C s 72 -23.127999 3 C s
101 -23.131449 4 C s 159 -23.103742 6 C s
73 7.666991 3 C px 160 -7.661514 6 C px
15 -5.568722 1 C px 102 5.572565 4 C px
Vector 49 Occ=0.000000D+00 E= 2.101577D-01
MO Center= -5.0D-03, 3.3D-03, 2.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.371903 2 C px 131 -20.414776 5 C px
74 -11.155394 3 C py 161 11.205259 6 C py
45 -10.220589 2 C py 132 10.135174 5 C py
16 8.360195 1 C py 103 -8.349585 4 C py
14 -8.160304 1 C s 72 8.183660 3 C s
Vector 50 Occ=0.000000D+00 E= 2.134224D-01
MO Center= -1.4D-03, 1.6D-03, 1.9D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 18.262355 2 C py 132 18.333202 5 C py
15 -15.726625 1 C px 102 -15.793605 4 C px
74 -15.714811 3 C py 161 -15.621111 6 C py
44 9.207498 2 C px 131 9.056162 5 C px
43 7.470607 2 C s 130 -7.475878 5 C s
Vector 51 Occ=0.000000D+00 E= 2.510442D-01
MO Center= -4.6D-03, 2.9D-03, -6.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.840212 1 C py 73 -5.812432 3 C px
103 5.836450 4 C py 160 -5.817744 6 C px
178 -4.535271 7 H s 188 4.535708 8 H s
198 4.534648 9 H s 208 -4.538335 10 H s
10 3.281942 1 C s 68 -3.279637 3 C s
Vector 52 Occ=0.000000D+00 E= 2.625789D-01
MO Center= -2.6D-02, 1.4D-02, 2.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -15.001973 5 C px 44 14.882130 2 C px
16 10.712681 1 C py 103 -10.676312 4 C py
161 10.162869 6 C py 74 -9.938761 3 C py
45 -7.576329 2 C py 132 7.336855 5 C py
73 -5.884873 3 C px 160 5.757968 6 C px
Vector 53 Occ=0.000000D+00 E= 2.682123D-01
MO Center= 6.6D-03, -1.1D-03, 1.8D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.851226 4 C px 15 6.716646 1 C px
132 -5.662752 5 C py 45 -5.427152 2 C py
160 -5.350809 6 C px 73 -5.185221 3 C px
74 4.673432 3 C py 161 4.376500 6 C py
44 -2.992153 2 C px 178 2.947941 7 H s
Vector 54 Occ=0.000000D+00 E= 2.718027D-01
MO Center= -4.0D-03, 1.6D-03, -6.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.698311 2 C s 130 13.698001 5 C s
16 8.100635 1 C py 103 -8.105952 4 C py
73 7.063318 3 C px 160 -7.067554 6 C px
45 -6.510028 2 C py 132 6.499902 5 C py
178 -4.284344 7 H s 188 -4.287120 8 H s
Vector 55 Occ=0.000000D+00 E= 2.927778D-01
MO Center= 7.6D-03, -2.9D-03, 2.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.511324 2 C s 130 -13.513046 5 C s
103 -10.219364 4 C py 16 -10.139171 1 C py
74 -8.398311 3 C py 161 -8.324413 6 C py
72 7.525657 3 C s 101 -7.524745 4 C s
14 7.484654 1 C s 159 -7.483739 6 C s
Vector 56 Occ=0.000000D+00 E= 3.224493D-01
MO Center= -3.2D-03, 2.4D-03, 6.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.800189 2 C px 131 -22.809909 5 C px
16 16.403859 1 C py 103 -16.404740 4 C py
73 -12.684709 3 C px 160 12.681649 6 C px
45 -11.391313 2 C py 132 11.370693 5 C py
74 -10.421795 3 C py 161 10.430289 6 C py
Vector 57 Occ=0.000000D+00 E= 3.377586D-01
MO Center= -5.5D-03, 3.4D-03, 1.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.279689 1 C s 68 -6.277365 3 C s
97 -6.275932 4 C s 155 6.279099 6 C s
40 5.165566 2 C px 127 5.164953 5 C px
11 2.846031 1 C px 98 2.843847 4 C px
41 -2.578414 2 C py 128 -2.576657 5 C py
Vector 58 Occ=0.000000D+00 E= 4.033222D-01
MO Center= -3.4D-03, 2.6D-03, 2.8D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.285962 2 C s 130 16.284417 5 C s
16 5.323491 1 C py 103 -5.323517 4 C py
73 5.100322 3 C px 160 -5.099180 6 C px
45 -4.911808 2 C py 132 4.907307 5 C py
14 -3.353694 1 C s 72 -3.360723 3 C s
Vector 59 Occ=0.000000D+00 E= 4.183010D-01
MO Center= -3.8D-03, 2.8D-03, 4.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.096708 1 C s 68 -3.097046 3 C s
97 -3.091517 4 C s 155 3.098006 6 C s
178 2.585286 7 H s 188 -2.583251 8 H s
198 -2.581921 9 H s 208 2.586431 10 H s
73 2.399551 3 C px 160 2.406140 6 C px
Vector 60 Occ=0.000000D+00 E= 4.271439D-01
MO Center= -4.3D-03, 3.1D-03, 2.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.900116 2 C s 130 21.897559 5 C s
14 -9.560109 1 C s 72 -9.570042 3 C s
101 -9.573316 4 C s 159 -9.562506 6 C s
73 3.831766 3 C px 160 -3.825499 6 C px
16 3.359583 1 C py 103 -3.367027 4 C py
Vector 61 Occ=0.000000D+00 E= 4.416141D-01
MO Center= -8.8D-03, 5.2D-03, 1.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.780068 1 C s 155 -5.778521 6 C s
68 5.748607 3 C s 97 -5.750738 4 C s
69 -3.710107 3 C px 156 -3.725217 6 C px
12 -3.530077 1 C py 99 -3.522495 4 C py
39 -3.449452 2 C s 126 3.449024 5 C s
Vector 62 Occ=0.000000D+00 E= 4.833882D-01
MO Center= -1.4D-04, 1.0D-03, 1.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.255867 1 C s 68 -12.288206 3 C s
97 12.288882 4 C s 155 -12.257803 6 C s
40 6.777803 2 C px 127 -6.777532 5 C px
69 4.947809 3 C px 156 -4.938566 6 C px
73 3.946909 3 C px 160 -3.946046 6 C px
Vector 63 Occ=0.000000D+00 E= 4.870540D-01
MO Center= -4.2D-03, 3.0D-03, -7.0D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.878592 1 C s 68 -0.872942 3 C s
97 0.877210 4 C s 155 -0.874687 6 C s
127 -0.444995 5 C px 40 0.440601 2 C px
13 -0.434475 1 C pz 71 -0.436172 3 C pz
100 -0.436423 4 C pz 158 -0.435025 6 C pz
Vector 64 Occ=0.000000D+00 E= 5.082139D-01
MO Center= -3.8D-03, 2.9D-03, 1.1D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.663523 1 C pz 71 -0.662428 3 C pz
100 -0.662197 4 C pz 158 0.663404 6 C pz
55 0.423937 2 C dxz 142 0.423932 5 C dxz
17 -0.407573 1 C pz 75 0.408041 3 C pz
104 0.408028 4 C pz 162 -0.407516 6 C pz
Vector 65 Occ=0.000000D+00 E= 5.177097D-01
MO Center= -5.7D-03, 2.9D-03, 4.0D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.345754 1 C s 72 4.347077 3 C s
101 4.337169 4 C s 159 4.334924 6 C s
126 2.403791 5 C s 39 2.374578 2 C s
178 -2.296106 7 H s 208 -2.303140 10 H s
188 -2.290385 8 H s 198 -2.298758 9 H s
Vector 66 Occ=0.000000D+00 E= 5.195144D-01
MO Center= -2.3D-03, 2.6D-03, -2.0D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.982373 2 C s 126 -11.976789 5 C s
73 5.914172 3 C px 160 5.899088 6 C px
43 -5.717686 2 C s 130 5.717289 5 C s
16 4.611949 1 C py 103 4.609235 4 C py
15 -3.683086 1 C px 102 -3.697040 4 C px
Vector 67 Occ=0.000000D+00 E= 5.324283D-01
MO Center= -7.3D-03, 4.6D-03, -4.7D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.719163 1 C s 68 8.684309 3 C s
97 -8.686340 4 C s 155 -8.717709 6 C s
43 -6.834565 2 C s 130 6.833946 5 C s
14 -5.391606 1 C s 72 -5.379071 3 C s
101 5.380572 4 C s 159 5.391853 6 C s
Vector 68 Occ=0.000000D+00 E= 5.376348D-01
MO Center= -2.9D-03, 2.0D-03, -3.6D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.727192 1 C s 68 -5.727577 3 C s
97 -5.725064 4 C s 155 5.731562 6 C s
16 4.182164 1 C py 103 4.185599 4 C py
73 -4.083697 3 C px 160 -4.080614 6 C px
178 -2.937717 7 H s 188 2.939534 8 H s
Vector 69 Occ=0.000000D+00 E= 5.511150D-01
MO Center= -1.1D-02, 6.3D-03, 3.2D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.905897 1 C pz 158 -0.905692 6 C pz
71 0.899770 3 C pz 100 -0.899491 4 C pz
46 -0.549372 2 C pz 133 0.549133 5 C pz
9 -0.407641 1 C pz 67 -0.405812 3 C pz
96 0.405659 4 C pz 154 0.407527 6 C pz
Vector 70 Occ=0.000000D+00 E= 5.576760D-01
MO Center= -7.0D-03, 4.2D-03, 3.7D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.433453 1 C pz 71 0.432818 3 C pz
100 0.432965 4 C pz 158 0.434109 6 C pz
57 -0.370365 2 C dyz 144 0.370186 5 C dyz
9 -0.319514 1 C pz 67 -0.319103 3 C pz
96 -0.319189 4 C pz 154 -0.319759 6 C pz
Vector 71 Occ=0.000000D+00 E= 5.649566D-01
MO Center= 2.1D-03, -2.4D-04, -8.0D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.274919 1 C pz 71 -1.279624 3 C pz
100 1.279690 4 C pz 158 -1.274815 6 C pz
17 -1.187329 1 C pz 75 1.189197 3 C pz
104 -1.189279 4 C pz 162 1.187350 6 C pz
55 0.665838 2 C dxz 142 -0.666120 5 C dxz
Vector 72 Occ=0.000000D+00 E= 5.887081D-01
MO Center= -4.0D-03, 3.2D-03, 1.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.386845 1 C s 68 -3.392152 3 C s
97 -3.383296 4 C s 155 3.389842 6 C s
177 -2.795294 7 H s 187 2.795833 8 H s
197 2.793407 9 H s 207 -2.796265 10 H s
69 -2.055905 3 C px 156 -2.055817 6 C px
Vector 73 Occ=0.000000D+00 E= 5.944854D-01
MO Center= -4.1D-03, 3.1D-03, 3.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.879676 2 C s 126 -9.879590 5 C s
10 -7.403859 1 C s 68 -7.431813 3 C s
97 7.428179 4 C s 155 7.405501 6 C s
43 3.072905 2 C s 130 -3.076449 5 C s
35 -2.915497 2 C s 122 2.915192 5 C s
Vector 74 Occ=0.000000D+00 E= 5.998775D-01
MO Center= -2.6D-04, 9.9D-04, -1.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.614869 2 C s 126 -1.616091 5 C s
97 1.349952 4 C s 68 -1.321304 3 C s
10 -1.213304 1 C s 155 1.184407 6 C s
43 0.599286 2 C s 130 -0.599865 5 C s
26 0.583552 1 C dxz 113 0.584407 4 C dxz
Vector 75 Occ=0.000000D+00 E= 6.044312D-01
MO Center= -9.6D-03, 5.8D-03, 2.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.996023 2 C px 131 -11.021333 5 C px
74 -7.456031 3 C py 161 7.486328 6 C py
10 6.818413 1 C s 68 -6.798772 3 C s
97 6.805394 4 C s 155 -6.814896 6 C s
16 5.527546 1 C py 45 -5.515594 2 C py
Vector 76 Occ=0.000000D+00 E= 6.097326D-01
MO Center= -3.1D-03, 2.2D-03, 1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.469692 2 C s 126 12.468423 5 C s
43 -8.764975 2 C s 130 -8.768853 5 C s
14 6.262696 1 C s 72 6.276956 3 C s
101 6.266352 4 C s 159 6.268985 6 C s
45 -3.505908 2 C py 132 3.507367 5 C py
Vector 77 Occ=0.000000D+00 E= 6.128763D-01
MO Center= -4.5D-03, 3.2D-03, -1.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.435953 2 C pz 133 -1.435449 5 C pz
42 1.367318 2 C pz 129 1.367367 5 C pz
17 0.729374 1 C pz 75 0.732267 3 C pz
104 0.731634 4 C pz 162 0.728668 6 C pz
38 -0.577354 2 C pz 125 -0.577281 5 C pz
Vector 78 Occ=0.000000D+00 E= 6.272311D-01
MO Center= -4.1D-03, 2.8D-03, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.911904 2 C s 130 31.908621 5 C s
14 -11.623951 1 C s 72 -11.640884 3 C s
101 -11.644578 4 C s 159 -11.628017 6 C s
39 -9.361506 2 C s 126 -9.362889 5 C s
10 8.336581 1 C s 68 8.333059 3 C s
Vector 79 Occ=0.000000D+00 E= 6.478561D-01
MO Center= -2.3D-03, 2.0D-03, 1.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.627969 2 C s 126 -0.628031 5 C s
86 0.594849 3 C dyz 173 0.594909 6 C dyz
155 0.566093 6 C s 10 -0.561472 1 C s
26 -0.530339 1 C dxz 113 -0.530452 4 C dxz
28 -0.284875 1 C dyz 115 -0.284542 4 C dyz
Vector 80 Occ=0.000000D+00 E= 6.509215D-01
MO Center= -3.9D-03, 2.6D-03, 1.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.892815 2 C pz 133 -3.893053 5 C pz
42 -2.290640 2 C pz 129 2.290778 5 C pz
17 -2.216610 1 C pz 75 -2.217553 3 C pz
104 2.217675 4 C pz 162 2.216809 6 C pz
13 1.087708 1 C pz 71 1.088701 3 C pz
Vector 81 Occ=0.000000D+00 E= 6.626643D-01
MO Center= -1.7D-03, 1.8D-03, -8.1D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.091772 2 C s 126 -9.091402 5 C s
74 8.083890 3 C py 161 8.068473 6 C py
43 -7.730405 2 C s 130 7.732719 5 C s
45 -6.832113 2 C py 132 -6.836969 5 C py
15 6.505088 1 C px 102 6.524027 4 C px
Vector 82 Occ=0.000000D+00 E= 6.668426D-01
MO Center= -2.9D-03, 2.0D-03, 1.7D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.812268 1 C s 68 -12.824173 3 C s
97 12.817348 4 C s 155 -12.804673 6 C s
44 -12.020215 2 C px 131 12.003978 5 C px
40 11.591489 2 C px 127 -11.578550 5 C px
69 8.412160 3 C px 156 -8.400232 6 C px
Vector 83 Occ=0.000000D+00 E= 6.852407D-01
MO Center= -4.3D-03, 5.6D-03, 6.6D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.837191 1 C s 68 -7.830621 3 C s
97 -7.623122 4 C s 155 7.629404 6 C s
40 6.312916 2 C px 127 6.219754 5 C px
11 3.202113 1 C px 41 -3.151233 2 C py
98 3.162169 4 C px 128 -3.103863 5 C py
Vector 84 Occ=0.000000D+00 E= 6.861006D-01
MO Center= -5.8D-03, 1.0D-03, -4.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.495906 2 C px 131 -19.509734 5 C px
97 18.420004 4 C s 155 -18.415265 6 C s
10 18.323333 1 C s 68 -18.327872 3 C s
16 13.120239 1 C py 103 -13.119767 4 C py
45 -9.743962 2 C py 132 9.721064 5 C py
Vector 85 Occ=0.000000D+00 E= 7.482830D-01
MO Center= -4.2D-03, 3.0D-03, 4.2D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.705043 1 C pz 71 -0.705960 3 C pz
100 0.705755 4 C pz 158 -0.705228 6 C pz
26 0.558878 1 C dxz 113 -0.558678 4 C dxz
86 -0.410103 3 C dyz 173 0.410138 6 C dyz
184 -0.387482 7 H pz 194 0.387556 8 H pz
Vector 86 Occ=0.000000D+00 E= 7.727457D-01
MO Center= -3.4D-03, 2.6D-03, 3.7D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.451215 2 C s 126 -17.450525 5 C s
10 -7.953882 1 C s 68 -7.926936 3 C s
97 7.927002 4 C s 155 7.953381 6 C s
73 4.305728 3 C px 160 4.295981 6 C px
16 3.992020 1 C py 103 4.000092 4 C py
Vector 87 Occ=0.000000D+00 E= 8.006405D-01
MO Center= -3.5D-03, 2.7D-03, -4.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.594206 2 C dyz 144 -0.594216 5 C dyz
42 -0.524098 2 C pz 129 -0.524289 5 C pz
184 -0.462700 7 H pz 194 -0.462770 8 H pz
204 -0.462652 9 H pz 214 -0.462730 10 H pz
13 0.405134 1 C pz 71 0.405112 3 C pz
Vector 88 Occ=0.000000D+00 E= 8.087795D-01
MO Center= -4.4D-03, 3.0D-03, 4.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.875138 2 C s 126 5.877869 5 C s
69 3.072573 3 C px 156 -3.070138 6 C px
12 3.033684 1 C py 99 -3.037181 4 C py
43 2.322820 2 C s 130 2.322561 5 C s
41 -2.159111 2 C py 128 2.154085 5 C py
Vector 89 Occ=0.000000D+00 E= 8.358582D-01
MO Center= -3.8D-03, 2.8D-03, 2.2D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.117658 1 C s 68 -9.111725 3 C s
97 -9.105951 4 C s 155 9.109552 6 C s
40 8.868016 2 C px 127 8.863109 5 C px
41 -4.424700 2 C py 128 -4.423187 5 C py
11 2.484125 1 C px 98 2.480336 4 C px
Vector 90 Occ=0.000000D+00 E= 8.498998D-01
MO Center= -3.5D-03, 2.8D-03, 3.0D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.126213 1 C s 68 -16.135036 3 C s
97 16.137255 4 C s 155 -16.127270 6 C s
40 10.270336 2 C px 127 -10.274133 5 C px
69 7.397745 3 C px 156 -7.394548 6 C px
12 -5.706357 1 C py 99 5.710740 4 C py
Vector 91 Occ=0.000000D+00 E= 9.468379D-01
MO Center= -4.0D-03, 3.8D-03, 4.1D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.723478 2 C px 127 -6.737019 5 C px
68 -3.916848 3 C s 97 3.925349 4 C s
10 3.889996 1 C s 155 -3.899910 6 C s
41 -3.363980 2 C py 128 3.353728 5 C py
12 2.178800 1 C py 99 -2.164199 4 C py
Vector 92 Occ=0.000000D+00 E= 9.508496D-01
MO Center= -1.2D-02, 6.0D-03, 2.6D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.008482 1 C s 68 -3.969933 3 C s
97 -3.977416 4 C s 155 3.972634 6 C s
40 2.989675 2 C px 127 2.968052 5 C px
16 2.248647 1 C py 73 -2.256708 3 C px
103 2.249712 4 C py 160 -2.252703 6 C px
Vector 93 Occ=0.000000D+00 E= 9.577838D-01
MO Center= -6.2D-03, 3.6D-03, -8.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.523844 1 C pz 71 1.521453 3 C pz
100 -1.523738 4 C pz 158 -1.524548 6 C pz
42 -0.911703 2 C pz 129 0.914010 5 C pz
57 -0.713972 2 C dyz 144 -0.712888 5 C dyz
155 0.661676 6 C s 68 -0.653286 3 C s
Vector 94 Occ=0.000000D+00 E= 9.643775D-01
MO Center= -7.7D-03, 4.2D-03, -4.8D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.839112 4 C py 12 1.794520 1 C py
97 -1.741330 4 C s 68 -1.667991 3 C s
155 -1.667246 6 C s 10 -1.594091 1 C s
93 1.512637 4 C s 6 1.503397 1 C s
64 1.505778 3 C s 151 1.509875 6 C s
Vector 95 Occ=0.000000D+00 E= 9.752539D-01
MO Center= -5.9D-03, 3.8D-03, 6.7D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.228353 2 C s 42 -1.226997 2 C pz
126 -1.228486 5 C s 129 -1.226440 5 C pz
26 1.053000 1 C dxz 113 -1.053310 4 C dxz
10 -0.945335 1 C s 155 0.930774 6 C s
86 0.824161 3 C dyz 173 -0.826337 6 C dyz
Vector 96 Occ=0.000000D+00 E= 9.809037D-01
MO Center= -9.5D-04, 2.2D-03, 8.5D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 47.583359 2 C s 126 -47.583488 5 C s
10 -31.228098 1 C s 68 -31.267169 3 C s
97 31.265934 4 C s 155 31.220356 6 C s
12 15.387869 1 C py 99 15.396342 4 C py
69 14.789229 3 C px 156 14.771215 6 C px
Vector 97 Occ=0.000000D+00 E= 1.007966D+00
MO Center= 4.6D-03, -1.5D-03, -6.5D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.258544 2 C px 127 4.256124 5 C px
155 3.692299 6 C s 10 3.669171 1 C s
68 -3.676637 3 C s 97 -3.647704 4 C s
41 -2.130561 2 C py 128 -2.129286 5 C py
70 -1.768886 3 C py 157 -1.761593 6 C py
Vector 98 Occ=0.000000D+00 E= 1.022405D+00
MO Center= -4.7D-03, 3.2D-03, 1.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.467335 2 C s 126 -4.467324 5 C s
10 -2.924710 1 C s 97 2.908552 4 C s
155 2.894208 6 C s 68 -2.878770 3 C s
12 1.443787 1 C py 99 1.421765 4 C py
156 1.373954 6 C px 69 1.353751 3 C px
Vector 99 Occ=0.000000D+00 E= 1.051338D+00
MO Center= -3.0D-03, 2.4D-03, 4.2D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.113872 3 C dyz 173 -1.115916 6 C dyz
71 -1.040226 3 C pz 100 1.040183 4 C pz
13 1.033968 1 C pz 158 -1.034031 6 C pz
26 -0.983901 1 C dxz 113 0.981014 4 C dxz
28 -0.548624 1 C dyz 115 0.548914 4 C dyz
Vector 100 Occ=0.000000D+00 E= 1.091291D+00
MO Center= -6.4D-04, 1.2D-03, -7.3D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.240855 2 C pz 129 -2.240872 5 C pz
43 -1.255830 2 C s 130 -1.260385 5 C s
86 -1.076321 3 C dyz 173 -1.079766 6 C dyz
57 -1.039925 2 C dyz 144 -1.040466 5 C dyz
13 -0.943859 1 C pz 71 -0.946449 3 C pz
Vector 101 Occ=0.000000D+00 E= 1.091411D+00
MO Center= -6.5D-03, 4.0D-03, 1.9D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.500084 2 C s 130 7.499122 5 C s
14 -3.908288 1 C s 72 -3.911237 3 C s
101 -3.914011 4 C s 159 -3.907767 6 C s
39 2.640015 2 C s 126 2.644299 5 C s
53 2.281440 2 C dxx 140 2.282080 5 C dxx
Vector 102 Occ=0.000000D+00 E= 1.130674D+00
MO Center= -3.4D-03, 2.6D-03, 2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.963410 2 C s 130 6.962214 5 C s
10 -4.418835 1 C s 68 -4.418741 3 C s
97 -4.415690 4 C s 155 -4.417863 6 C s
16 2.380910 1 C py 45 -2.387422 2 C py
103 -2.381622 4 C py 132 2.385982 5 C py
Vector 103 Occ=0.000000D+00 E= 1.189671D+00
MO Center= -5.2D-03, 3.5D-03, 1.9D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.727522 1 C s 68 11.737304 3 C s
97 -11.727092 4 C s 155 -11.737789 6 C s
69 -5.885792 3 C px 156 -5.887101 6 C px
39 -5.469925 2 C s 126 5.469915 5 C s
11 4.278353 1 C px 98 4.276487 4 C px
Vector 104 Occ=0.000000D+00 E= 1.204113D+00
MO Center= -3.0D-03, 2.5D-03, 4.0D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.717528 1 C s 68 -12.712074 3 C s
97 -12.717134 4 C s 155 12.702126 6 C s
40 7.522836 2 C px 127 7.520188 5 C px
69 3.996708 3 C px 156 3.990708 6 C px
41 -3.757718 2 C py 128 -3.750536 5 C py
Vector 105 Occ=0.000000D+00 E= 1.229710D+00
MO Center= -1.4D-02, 7.9D-03, 6.3D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.949169 2 C s 126 -9.948197 5 C s
10 4.826006 1 C s 68 4.823863 3 C s
97 -4.822738 4 C s 155 -4.827633 6 C s
43 -3.463436 2 C s 130 3.465080 5 C s
157 -3.377522 6 C py 70 -3.338577 3 C py
Vector 106 Occ=0.000000D+00 E= 1.237785D+00
MO Center= 4.5D-03, -1.4D-03, 1.3D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.892508 4 C px 11 -2.856805 1 C px
27 2.826008 1 C dyy 114 2.831361 4 C dyy
6 2.687349 1 C s 64 -2.686896 3 C s
93 2.686870 4 C s 151 -2.687699 6 C s
70 2.626983 3 C py 157 -2.588219 6 C py
Vector 107 Occ=0.000000D+00 E= 1.251165D+00
MO Center= -4.8D-03, 3.4D-03, 4.3D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.254330 2 C s 130 5.251460 5 C s
39 4.645479 2 C s 126 4.650007 5 C s
16 2.995874 1 C py 103 -2.996448 4 C py
73 2.689689 3 C px 160 -2.689733 6 C px
10 -2.343020 1 C s 155 -2.335243 6 C s
Vector 108 Occ=0.000000D+00 E= 1.265265D+00
MO Center= -3.7D-03, 2.8D-03, -2.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.245306 3 C dxz 171 -1.244132 6 C dxz
28 1.219071 1 C dyz 115 -1.220090 4 C dyz
57 -0.715587 2 C dyz 144 0.716519 5 C dyz
184 -0.657287 7 H pz 194 -0.657194 8 H pz
204 -0.656780 9 H pz 214 -0.657238 10 H pz
Vector 109 Occ=0.000000D+00 E= 1.273934D+00
MO Center= -3.8D-03, 2.7D-03, -2.1D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.496245 2 C dyz 144 1.494992 5 C dyz
26 -1.261284 1 C dxz 113 -1.262199 4 C dxz
86 -1.042337 3 C dyz 173 -1.039357 6 C dyz
55 0.746116 2 C dxz 142 0.747283 5 C dxz
84 0.714238 3 C dxz 171 0.716959 6 C dxz
Vector 110 Occ=0.000000D+00 E= 1.303103D+00
MO Center= -1.5D-02, 8.1D-03, 8.4D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.312379 2 C s 126 -6.308721 5 C s
11 -3.481884 1 C px 98 -3.413260 4 C px
43 -3.108261 2 C s 130 3.108174 5 C s
157 -3.081248 6 C py 70 -3.025737 3 C py
41 2.471579 2 C py 128 2.396146 5 C py
Vector 111 Occ=0.000000D+00 E= 1.303990D+00
MO Center= -2.2D-03, 2.6D-03, 7.7D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.612317 2 C px 127 3.579034 5 C px
10 2.525745 1 C s 68 -2.510898 3 C s
155 2.515788 6 C s 97 -2.484795 4 C s
11 2.321091 1 C px 98 2.302041 4 C px
83 1.880212 3 C dxy 170 -1.879078 6 C dxy
Vector 112 Occ=0.000000D+00 E= 1.305994D+00
MO Center= -3.9D-03, 2.9D-03, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.976115 1 C dyz 115 -1.976210 4 C dyz
86 -1.476821 3 C dyz 173 1.477547 6 C dyz
84 -1.366391 3 C dxz 171 1.364865 6 C dxz
40 -0.713223 2 C px 127 0.634083 5 C px
184 -0.628524 7 H pz 194 0.629549 8 H pz
Vector 113 Occ=0.000000D+00 E= 1.310154D+00
MO Center= 6.8D-03, -3.3D-03, 1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 17.868534 2 C px 127 -17.872788 5 C px
10 9.889338 1 C s 68 -9.874648 3 C s
97 9.878239 4 C s 155 -9.898544 6 C s
41 -8.914580 2 C py 128 8.925587 5 C py
98 -8.123032 4 C px 11 8.075822 1 C px
Vector 114 Occ=0.000000D+00 E= 1.349408D+00
MO Center= -4.2D-03, 2.8D-03, 4.8D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.743846 2 C dxz 142 2.744748 5 C dxz
84 1.590793 3 C dxz 171 1.591863 6 C dxz
26 1.438181 1 C dxz 113 1.438176 4 C dxz
57 -1.370062 2 C dyz 144 -1.369166 5 C dyz
28 -0.910149 1 C dyz 115 -0.909181 4 C dyz
Vector 115 Occ=0.000000D+00 E= 1.357443D+00
MO Center= -5.2D-03, 3.5D-03, 3.3D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.250783 2 C s 130 -16.250465 5 C s
39 15.929596 2 C s 126 15.927378 5 C s
10 -9.474667 1 C s 68 -9.498434 3 C s
97 -9.470956 4 C s 155 -9.499713 6 C s
14 7.424986 1 C s 72 7.433464 3 C s
Vector 116 Occ=0.000000D+00 E= 1.369503D+00
MO Center= -4.2D-03, 2.8D-03, 2.9D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 27.656485 1 C s 68 -27.639525 3 C s
97 27.648644 4 C s 155 -27.648138 6 C s
40 14.278974 2 C px 127 -14.273304 5 C px
69 9.792205 3 C px 156 -9.799058 6 C px
12 -8.325649 1 C py 99 8.319192 4 C py
Vector 117 Occ=0.000000D+00 E= 1.438469D+00
MO Center= -5.1D-03, 3.1D-03, 9.6D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.404949 2 C s 126 9.413133 5 C s
69 2.577284 3 C px 156 -2.581746 6 C px
177 -1.987209 7 H s 187 -1.987494 8 H s
197 -1.988436 9 H s 207 -1.987994 10 H s
11 -1.932634 1 C px 98 1.930544 4 C px
Vector 118 Occ=0.000000D+00 E= 1.459803D+00
MO Center= -3.7D-03, 3.0D-03, 1.7D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.259368 2 C s 126 -12.258077 5 C s
12 5.223462 1 C py 99 5.228865 4 C py
69 4.570500 3 C px 156 4.565977 6 C px
43 -3.502559 2 C s 130 3.504455 5 C s
177 -3.510942 7 H s 187 -3.512635 8 H s
Vector 119 Occ=0.000000D+00 E= 1.489514D+00
MO Center= -4.1D-03, 2.9D-03, -1.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 35.405692 2 C s 126 -35.404183 5 C s
10 -22.347707 1 C s 68 -22.373359 3 C s
97 22.373134 4 C s 155 22.347770 6 C s
69 6.654867 3 C px 156 6.650022 6 C px
35 -6.548726 2 C s 122 6.548883 5 C s
Vector 120 Occ=0.000000D+00 E= 1.500542D+00
MO Center= -4.6D-03, 3.2D-03, 1.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.466316 1 C dyz 115 2.463603 4 C dyz
84 2.186807 3 C dxz 171 2.189638 6 C dxz
46 -1.843510 2 C pz 133 1.843461 5 C pz
42 1.658485 2 C pz 129 -1.658514 5 C pz
57 -1.493239 2 C dyz 144 -1.495409 5 C dyz
Vector 121 Occ=0.000000D+00 E= 1.525162D+00
MO Center= -5.0D-03, 3.6D-03, 2.0D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.630820 1 C s 68 -4.636117 3 C s
97 -4.628749 4 C s 155 4.639705 6 C s
177 -2.538058 7 H s 187 2.535733 8 H s
197 2.536044 9 H s 207 -2.537060 10 H s
16 1.895211 1 C py 103 1.892300 4 C py
Vector 122 Occ=0.000000D+00 E= 1.544604D+00
MO Center= -4.4D-03, 3.0D-03, 4.5D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.512812 2 C px 127 6.514568 5 C px
68 -4.456516 3 C s 155 4.445210 6 C s
10 4.389663 1 C s 97 -4.390560 4 C s
41 -3.272418 2 C py 128 -3.270888 5 C py
27 2.672847 1 C dyy 114 -2.672531 4 C dyy
Vector 123 Occ=0.000000D+00 E= 1.546410D+00
MO Center= -2.2D-02, 1.2D-02, 4.1D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.957317 2 C s 126 -12.957253 5 C s
10 -11.152959 1 C s 155 11.125800 6 C s
68 -11.036359 3 C s 97 11.062731 4 C s
41 -6.130016 2 C py 128 -6.065304 5 C py
99 5.294467 4 C py 12 5.202798 1 C py
Vector 124 Occ=0.000000D+00 E= 1.549510D+00
MO Center= 1.5D-02, -6.4D-03, 4.0D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.655685 2 C px 131 -14.621531 5 C px
103 -9.951006 4 C py 16 9.878975 1 C py
132 7.339105 5 C py 45 -7.271549 2 C py
74 -7.258232 3 C py 161 7.161545 6 C py
73 -6.989947 3 C px 160 6.975410 6 C px
Vector 125 Occ=0.000000D+00 E= 1.553401D+00
MO Center= -2.4D-03, 2.2D-03, -4.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.330010 2 C dxz 142 -3.330996 5 C dxz
84 2.464663 3 C dxz 171 -2.458096 6 C dxz
26 2.000126 1 C dxz 113 -2.001905 4 C dxz
57 -1.663929 2 C dyz 144 1.660008 5 C dyz
28 -1.572142 1 C dyz 115 1.576823 4 C dyz
Vector 126 Occ=0.000000D+00 E= 1.632351D+00
MO Center= -5.6D-02, 2.9D-02, 1.0D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.945898 2 C s 126 -19.948842 5 C s
68 -12.048743 3 C s 97 12.051880 4 C s
10 -11.971076 1 C s 155 11.974341 6 C s
12 5.632857 1 C py 69 5.589653 3 C px
99 5.609853 4 C py 156 5.588789 6 C px
Vector 127 Occ=0.000000D+00 E= 1.646222D+00
MO Center= 4.8D-02, -2.3D-02, 6.8D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -3.451616 3 C dxy 170 -3.342182 6 C dxy
40 3.172977 2 C px 127 -3.111126 5 C px
10 2.189588 1 C s 155 -2.141331 6 C s
44 2.077322 2 C px 131 -2.055944 5 C px
114 1.814906 4 C dyy 97 1.790920 4 C s
Vector 128 Occ=0.000000D+00 E= 1.646656D+00
MO Center= -4.1D-03, 3.1D-03, 2.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.610346 2 C s 130 11.607379 5 C s
14 -3.776565 1 C s 72 -3.793201 3 C s
101 -3.785129 4 C s 159 -3.790165 6 C s
68 3.454195 3 C s 155 3.448638 6 C s
10 3.427873 1 C s 97 3.419007 4 C s
Vector 129 Occ=0.000000D+00 E= 1.805505D+00
MO Center= -3.4D-03, 2.6D-03, 2.3D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.065962 7 H s 186 -3.060087 8 H s
196 -3.060485 9 H s 206 -3.065823 10 H s
27 2.888940 1 C dyy 114 2.886176 4 C dyy
43 -2.401888 2 C s 82 2.396621 3 C dxx
130 -2.402373 5 C s 169 2.402128 6 C dxx
Vector 130 Occ=0.000000D+00 E= 1.829772D+00
MO Center= -4.3D-03, 2.9D-03, 2.4D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.679652 1 C dxy 112 3.682645 4 C dxy
176 -3.614496 7 H s 186 3.620208 8 H s
196 3.621813 9 H s 206 -3.614664 10 H s
10 3.350948 1 C s 40 3.347731 2 C px
68 -3.348646 3 C s 97 -3.349727 4 C s
Vector 131 Occ=0.000000D+00 E= 1.882414D+00
MO Center= -4.1D-03, 2.8D-03, 2.0D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.779931 1 C s 68 -7.789582 3 C s
97 7.791151 4 C s 155 -7.781501 6 C s
40 7.506413 2 C px 127 -7.510615 5 C px
69 4.496159 3 C px 156 -4.490464 6 C px
41 -3.749209 2 C py 128 3.744048 5 C py
Vector 132 Occ=0.000000D+00 E= 2.079630D+00
MO Center= -3.8D-03, 2.6D-03, 3.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.083435 2 C dxx 140 4.084735 5 C dxx
54 -3.665911 2 C dxy 141 -3.666335 5 C dxy
43 3.510893 2 C s 130 3.510577 5 C s
6 -2.474032 1 C s 64 -2.471426 3 C s
93 -2.473200 4 C s 151 -2.474799 6 C s
Vector 133 Occ=0.000000D+00 E= 2.231085D+00
MO Center= -6.9D-03, 4.6D-03, 3.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.886679 1 C s 64 6.852138 3 C s
151 -6.885161 6 C s 93 -6.850779 4 C s
27 6.674112 1 C dyy 169 -6.697022 6 C dxx
82 6.644600 3 C dxx 114 -6.621475 4 C dyy
176 -5.842442 7 H s 206 5.842223 10 H s
Vector 134 Occ=0.000000D+00 E= 2.269382D+00
MO Center= -1.8D-03, 1.8D-03, 5.9D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 11.008813 8 H s 196 -11.007155 9 H s
82 -10.938534 3 C dxx 176 -10.978485 7 H s
206 10.977385 10 H s 169 -10.900329 6 C dxx
27 10.361716 1 C dyy 114 10.395235 4 C dyy
25 -7.503085 1 C dxy 112 -7.521186 4 C dxy
Vector 135 Occ=0.000000D+00 E= 2.524337D+00
MO Center= -3.1D-03, 2.5D-03, -1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.315849 2 C s 126 -15.315411 5 C s
10 -10.283296 1 C s 68 -10.305956 3 C s
97 10.306688 4 C s 155 10.282170 6 C s
176 -7.107810 7 H s 186 -7.130310 8 H s
196 7.130807 9 H s 206 7.108149 10 H s
Vector 136 Occ=0.000000D+00 E= 2.629963D+00
MO Center= -4.4D-03, 3.0D-03, 1.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.630371 2 C pz 125 0.630365 5 C pz
9 0.623243 1 C pz 67 0.623118 3 C pz
96 0.623205 4 C pz 154 0.623361 6 C pz
34 -0.539361 2 C pz 121 -0.539420 5 C pz
5 -0.532988 1 C pz 63 -0.533038 3 C pz
Vector 137 Occ=0.000000D+00 E= 2.713239D+00
MO Center= -6.2D-03, 4.1D-03, 2.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.096402 7 H s 186 -2.093819 8 H s
196 -2.093296 9 H s 206 2.096753 10 H s
10 1.618600 1 C s 68 -1.620876 3 C s
155 1.620110 6 C s 97 -1.611979 4 C s
69 1.464427 3 C px 156 1.466411 6 C px
Vector 138 Occ=0.000000D+00 E= 2.722073D+00
MO Center= -4.4D-03, 3.2D-03, 2.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.680280 2 C pz 125 -0.680026 5 C pz
9 0.640135 1 C pz 67 0.639912 3 C pz
96 -0.639722 4 C pz 154 -0.640242 6 C pz
34 -0.565551 2 C pz 121 0.565372 5 C pz
5 -0.523435 1 C pz 63 -0.523369 3 C pz
Vector 139 Occ=0.000000D+00 E= 2.754282D+00
MO Center= -3.8D-03, 2.7D-03, 2.6D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.993624 2 C pz 125 0.993735 5 C pz
34 -0.749119 2 C pz 121 -0.749207 5 C pz
42 -0.514777 2 C pz 129 -0.514725 5 C pz
9 -0.488860 1 C pz 67 -0.489126 3 C pz
96 -0.489031 4 C pz 154 -0.488764 6 C pz
Vector 140 Occ=0.000000D+00 E= 2.807837D+00
MO Center= -4.2D-03, 2.9D-03, 1.2D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.856385 1 C pz 67 -0.855986 3 C pz
96 -0.856170 4 C pz 154 0.856373 6 C pz
5 -0.628647 1 C pz 63 0.628502 3 C pz
92 0.628623 4 C pz 150 -0.628620 6 C pz
55 0.620390 2 C dxz 142 0.620785 5 C dxz
Vector 141 Occ=0.000000D+00 E= 2.809412D+00
MO Center= -2.4D-03, 1.9D-03, 2.1D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.015392 2 C s 126 2.011491 5 C s
176 -1.746708 7 H s 186 -1.751116 8 H s
196 -1.748608 9 H s 206 -1.746251 10 H s
43 -1.690022 2 C s 130 -1.689444 5 C s
12 1.310729 1 C py 99 -1.312153 4 C py
Vector 142 Occ=0.000000D+00 E= 2.996919D+00
MO Center= -1.5D-02, 8.5D-03, 1.2D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.589754 1 C s 155 1.588136 6 C s
68 -1.538211 3 C s 97 -1.540717 4 C s
83 -0.998853 3 C dxy 170 0.994970 6 C dxy
25 0.887236 1 C dxy 112 -0.884776 4 C dxy
24 -0.700322 1 C dxx 111 0.691208 4 C dxx
Vector 143 Occ=0.000000D+00 E= 3.019961D+00
MO Center= 7.0D-03, -2.7D-03, 3.7D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.081698 2 C s 126 6.081644 5 C s
68 -2.861431 3 C s 97 -2.863248 4 C s
10 -2.838900 1 C s 155 -2.839325 6 C s
69 2.499441 3 C px 12 2.486840 1 C py
99 -2.497371 4 C py 156 -2.493576 6 C px
Vector 144 Occ=0.000000D+00 E= 3.124424D+00
MO Center= -6.3D-03, 3.9D-03, 1.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675970 2 C dxz 142 -1.673601 5 C dxz
84 1.183308 3 C dxz 171 -1.186303 6 C dxz
9 1.129686 1 C pz 67 -1.127314 3 C pz
96 1.126640 4 C pz 154 -1.129108 6 C pz
28 -0.964708 1 C dyz 115 0.964693 4 C dyz
Vector 145 Occ=0.000000D+00 E= 3.129448D+00
MO Center= -2.7D-03, 2.2D-03, 1.4D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.829632 3 C dxz 165 0.828626 6 C dxz
22 -0.734790 1 C dyz 109 -0.736729 4 C dyz
142 0.552573 5 C dxz 55 0.547902 2 C dxz
39 -0.521842 2 C s 126 0.521371 5 C s
49 -0.444429 2 C dxz 136 -0.445065 5 C dxz
Vector 146 Occ=0.000000D+00 E= 3.146545D+00
MO Center= -4.8D-03, 3.4D-03, 5.4D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.124040 2 C s 130 4.123871 5 C s
54 1.832504 2 C dxy 141 1.829815 5 C dxy
14 -1.702338 1 C s 72 -1.700858 3 C s
101 -1.704857 4 C s 159 -1.698686 6 C s
176 -1.613471 7 H s 186 -1.611118 8 H s
Vector 147 Occ=0.000000D+00 E= 3.164093D+00
MO Center= 4.5D-04, 7.1D-04, 3.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.886804 7 H s 186 1.885099 8 H s
196 1.883343 9 H s 206 1.886750 10 H s
35 1.590573 2 C s 122 1.589726 5 C s
43 1.533687 2 C s 130 1.533775 5 C s
53 1.515925 2 C dxx 140 1.517583 5 C dxx
Vector 148 Occ=0.000000D+00 E= 3.165114D+00
MO Center= -1.4D-03, 1.5D-03, 7.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.263629 2 C pz 125 -1.263548 5 C pz
115 0.872470 4 C dyz 28 0.867264 1 C dyz
84 0.851575 3 C dxz 171 0.845828 6 C dxz
34 -0.768427 2 C pz 121 0.768407 5 C pz
67 -0.661389 3 C pz 96 0.661726 4 C pz
Vector 149 Occ=0.000000D+00 E= 3.190501D+00
MO Center= 4.0D-03, -1.2D-03, 1.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.709150 4 C dyz 22 0.703541 1 C dyz
80 0.691672 3 C dyz 51 0.678252 2 C dyz
138 -0.680691 5 C dyz 167 -0.680001 6 C dyz
115 0.464662 4 C dyz 28 -0.458350 1 C dyz
155 0.376565 6 C s 10 -0.368794 1 C s
Vector 150 Occ=0.000000D+00 E= 3.211368D+00
MO Center= -9.4D-03, 5.2D-03, 7.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.199148 4 C s 155 1.198813 6 C s
10 1.186523 1 C s 68 -1.190324 3 C s
36 0.941607 2 C px 123 0.939449 5 C px
69 0.800066 3 C px 156 0.801385 6 C px
127 0.760174 5 C px 40 0.755829 2 C px
Vector 151 Occ=0.000000D+00 E= 3.218943D+00
MO Center= -1.4D-02, 8.0D-03, 2.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.913259 6 C dyz 80 -0.905966 3 C dyz
55 0.856530 2 C dxz 142 0.857194 5 C dxz
20 0.740868 1 C dxz 107 0.737229 4 C dxz
22 0.534397 1 C dyz 109 0.526992 4 C dyz
39 0.491420 2 C s 126 -0.491341 5 C s
Vector 152 Occ=0.000000D+00 E= 3.226620D+00
MO Center= -1.6D-02, 9.1D-03, -4.7D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.888605 1 C s 155 -3.884944 6 C s
68 -3.772912 3 C s 97 3.769440 4 C s
176 3.125648 7 H s 206 -3.124079 10 H s
186 -3.076903 8 H s 196 3.079878 9 H s
12 -2.953369 1 C py 99 2.887704 4 C py
Vector 153 Occ=0.000000D+00 E= 3.255454D+00
MO Center= 7.2D-03, -2.6D-03, 1.8D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 26.352720 2 C s 126 -26.350962 5 C s
10 -14.828532 1 C s 68 -14.892489 3 C s
97 14.892842 4 C s 155 14.828074 6 C s
69 8.351808 3 C px 156 8.314182 6 C px
12 8.091011 1 C py 99 8.124003 4 C py
Vector 154 Occ=0.000000D+00 E= 3.269412D+00
MO Center= -5.4D-03, 3.5D-03, 4.0D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.784204 1 C dxz 107 -0.782384 4 C dxz
84 -0.707036 3 C dxz 171 0.706259 6 C dxz
49 -0.692941 2 C dxz 136 0.693066 5 C dxz
78 0.652122 3 C dxz 165 -0.653126 6 C dxz
55 0.622671 2 C dxz 142 -0.622264 5 C dxz
Vector 155 Occ=0.000000D+00 E= 3.342370D+00
MO Center= -9.4D-03, 5.7D-03, 2.0D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.624779 1 C s 64 1.620573 3 C s
93 1.618046 4 C s 151 1.623166 6 C s
53 -1.134223 2 C dxx 140 -1.136039 5 C dxx
10 -1.046875 1 C s 68 -1.049398 3 C s
97 -1.036740 4 C s 155 -1.038881 6 C s
Vector 156 Occ=0.000000D+00 E= 3.383058D+00
MO Center= -7.8D-04, 9.8D-04, 1.4D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.983140 2 C px 127 3.976797 5 C px
10 3.848652 1 C s 68 -3.843525 3 C s
97 -3.832838 4 C s 155 3.832947 6 C s
41 -1.986466 2 C py 128 -1.984266 5 C py
11 1.757917 1 C px 98 1.754991 4 C px
Vector 157 Occ=0.000000D+00 E= 3.392038D+00
MO Center= -6.1D-03, 3.6D-03, -2.5D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.095055 2 C dyz 138 1.095668 5 C dyz
57 -0.864619 2 C dyz 144 -0.865248 5 C dyz
49 0.546695 2 C dxz 136 0.546300 5 C dxz
28 -0.521411 1 C dyz 171 -0.520186 6 C dxz
84 -0.517428 3 C dxz 115 -0.518310 4 C dyz
Vector 158 Occ=0.000000D+00 E= 3.398948D+00
MO Center= -6.2D-04, 1.0D-03, 2.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.775148 3 C s 155 3.775710 6 C s
10 3.705835 1 C s 97 -3.715484 4 C s
40 3.246864 2 C px 127 3.249649 5 C px
41 -1.624236 2 C py 128 -1.623565 5 C py
69 1.540054 3 C px 156 1.540371 6 C px
Vector 159 Occ=0.000000D+00 E= 3.401928D+00
MO Center= -1.1D-02, 6.4D-03, 5.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.093283 1 C s 155 -10.074110 6 C s
68 10.000159 3 C s 97 -10.017863 4 C s
39 -6.669346 2 C s 126 6.668257 5 C s
12 -4.703347 1 C py 99 -4.667806 4 C py
156 -4.114792 6 C px 69 -4.078197 3 C px
Vector 160 Occ=0.000000D+00 E= 3.412033D+00
MO Center= -8.0D-05, 1.5D-03, 1.6D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.312402 3 C s 97 6.314030 4 C s
10 6.221433 1 C s 155 -6.223289 6 C s
69 3.102903 3 C px 99 3.110603 4 C py
12 -3.068516 1 C py 156 -3.067157 6 C px
40 2.696666 2 C px 127 -2.702870 5 C px
Vector 161 Occ=0.000000D+00 E= 3.423229D+00
MO Center= -3.7D-03, 2.7D-03, 1.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.840862 1 C dxz 107 -0.841344 4 C dxz
80 0.697151 3 C dyz 167 -0.697834 6 C dyz
51 -0.679310 2 C dyz 138 0.679586 5 C dyz
42 0.569070 2 C pz 129 0.569107 5 C pz
26 -0.551268 1 C dxz 113 0.552916 4 C dxz
Vector 162 Occ=0.000000D+00 E= 3.462609D+00
MO Center= -1.8D-03, 1.8D-03, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.832982 2 C dyz 138 -0.832443 5 C dyz
84 0.801504 3 C dxz 171 -0.800505 6 C dxz
78 -0.714116 3 C dxz 165 0.713018 6 C dxz
28 0.688873 1 C dyz 115 -0.689394 4 C dyz
57 -0.655696 2 C dyz 144 0.654278 5 C dyz
Vector 163 Occ=0.000000D+00 E= 3.479859D+00
MO Center= -3.8D-03, 2.8D-03, 3.6D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.836366 1 C s 68 -6.850764 3 C s
97 6.851648 4 C s 155 -6.837520 6 C s
12 -3.862781 1 C py 99 3.867454 4 C py
69 3.686116 3 C px 156 -3.682104 6 C px
40 3.353221 2 C px 127 -3.354444 5 C px
Vector 164 Occ=0.000000D+00 E= 3.502097D+00
MO Center= -2.4D-01, 1.2D-01, -2.0D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.010035 1 C dyz 22 0.947731 1 C dyz
173 -0.950112 6 C dyz 167 0.941358 6 C dyz
115 0.919288 4 C dyz 109 -0.841690 4 C dyz
84 0.663081 3 C dxz 86 0.647227 3 C dyz
80 -0.609050 3 C dyz 78 -0.594838 3 C dxz
Vector 165 Occ=0.000000D+00 E= 3.503633D+00
MO Center= 2.3D-01, -1.2D-01, 2.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.074025 3 C dyz 107 1.002230 4 C dxz
86 -0.990790 3 C dyz 113 -0.927193 4 C dxz
20 0.895555 1 C dxz 26 -0.828425 1 C dxz
167 0.797784 6 C dyz 173 -0.706658 6 C dyz
109 0.454246 4 C dyz 171 0.438616 6 C dxz
Vector 166 Occ=0.000000D+00 E= 3.527956D+00
MO Center= -8.8D-03, 5.3D-03, 3.0D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.460508 2 C s 126 -14.457157 5 C s
10 -12.268540 1 C s 68 -12.208975 3 C s
97 12.206323 4 C s 155 12.267272 6 C s
12 4.625909 1 C py 99 4.628747 4 C py
69 4.542806 3 C px 156 4.565301 6 C px
Vector 167 Occ=0.000000D+00 E= 3.559883D+00
MO Center= -1.7D-03, 1.7D-03, -7.2D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.430489 5 C px 40 5.397314 2 C px
25 -4.531445 1 C dxy 112 -4.531815 4 C dxy
68 -4.478305 3 C s 97 4.479141 4 C s
169 -4.394827 6 C dxx 82 -4.353805 3 C dxx
10 4.264088 1 C s 155 -4.263499 6 C s
Vector 168 Occ=0.000000D+00 E= 3.581257D+00
MO Center= -5.0D-03, 3.3D-03, 2.5D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.038608 2 C s 126 4.051618 5 C s
43 -2.494422 2 C s 130 -2.493331 5 C s
97 -1.909930 4 C s 155 -1.910942 6 C s
10 -1.898378 1 C s 68 -1.900169 3 C s
35 -1.661411 2 C s 122 -1.662341 5 C s
Vector 169 Occ=0.000000D+00 E= 3.618773D+00
MO Center= -5.6D-04, 1.1D-03, 9.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.474544 1 C dyz 115 1.478087 4 C dyz
84 1.445761 3 C dxz 171 1.441859 6 C dxz
42 1.372148 2 C pz 129 -1.372057 5 C pz
57 -1.010992 2 C dyz 144 -1.009382 5 C dyz
13 -0.942867 1 C pz 71 -0.945546 3 C pz
Vector 170 Occ=0.000000D+00 E= 3.632503D+00
MO Center= -5.4D-03, 3.4D-03, 3.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.470701 2 C dxz 142 1.471511 5 C dxz
49 -1.177443 2 C dxz 136 -1.178016 5 C dxz
57 -0.735420 2 C dyz 144 -0.734382 5 C dyz
26 0.624210 1 C dxz 113 0.623136 4 C dxz
51 0.588537 2 C dyz 138 0.587895 5 C dyz
Vector 171 Occ=0.000000D+00 E= 3.661806D+00
MO Center= -3.5D-03, 2.5D-03, 2.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.745361 2 C s 126 -6.746066 5 C s
27 -3.891775 1 C dyy 114 3.902700 4 C dyy
82 -3.489841 3 C dxx 169 3.477374 6 C dxx
6 -3.379189 1 C s 64 -3.388858 3 C s
93 3.389130 4 C s 151 3.379165 6 C s
Vector 172 Occ=0.000000D+00 E= 3.693587D+00
MO Center= -4.8D-03, 3.4D-03, 3.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.003875 2 C dxz 142 -2.002701 5 C dxz
49 -1.154225 2 C dxz 136 1.153607 5 C dxz
57 -0.999200 2 C dyz 144 1.000087 5 C dyz
26 0.982361 1 C dxz 113 -0.982300 4 C dxz
84 0.885901 3 C dxz 171 -0.888058 6 C dxz
Vector 173 Occ=0.000000D+00 E= 3.706388D+00
MO Center= -4.7D-03, 2.6D-03, 1.8D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.336093 2 C s 130 5.334468 5 C s
53 4.051981 2 C dxx 140 4.054474 5 C dxx
54 -3.600784 2 C dxy 141 -3.598535 5 C dxy
6 -2.844158 1 C s 64 -2.841718 3 C s
93 -2.844196 4 C s 151 -2.845788 6 C s
Vector 174 Occ=0.000000D+00 E= 3.718293D+00
MO Center= 1.1D-03, 8.9D-04, 1.9D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.469535 2 C s 126 -11.471351 5 C s
10 -7.383192 1 C s 68 -7.392626 3 C s
97 7.394788 4 C s 155 7.379027 6 C s
82 5.614103 3 C dxx 169 -5.578450 6 C dxx
196 5.135732 9 H s 176 -5.107533 7 H s
Vector 175 Occ=0.000000D+00 E= 3.739181D+00
MO Center= -4.9D-03, 1.7D-03, 1.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -1.997238 4 C dxy 25 1.980520 1 C dxy
206 1.876086 10 H s 169 -1.864198 6 C dxx
186 -1.856822 8 H s 196 -1.862563 9 H s
82 1.841610 3 C dxx 176 1.841537 7 H s
54 1.725104 2 C dxy 141 -1.733604 5 C dxy
Vector 176 Occ=0.000000D+00 E= 3.760344D+00
MO Center= -5.2D-03, 5.2D-03, -5.4D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.043900 1 C s 68 -8.024033 3 C s
97 8.019429 4 C s 155 -8.038820 6 C s
27 -5.436869 1 C dyy 114 -5.409252 4 C dyy
82 5.369162 3 C dxx 169 5.383036 6 C dxx
176 4.732897 7 H s 186 -4.712313 8 H s
Vector 177 Occ=0.000000D+00 E= 3.899872D+00
MO Center= -4.7D-03, 3.2D-03, 1.2D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.350432 2 C s 126 -6.350736 5 C s
54 -4.945457 2 C dxy 141 4.943142 5 C dxy
83 4.479532 3 C dxy 170 -4.477471 6 C dxy
53 4.363713 2 C dxx 140 -4.363423 5 C dxx
176 -3.851903 7 H s 186 -3.853351 8 H s
Vector 178 Occ=0.000000D+00 E= 3.944216D+00
MO Center= 2.5D-03, -4.2D-04, 2.7D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.656995 2 C s 126 -0.656986 5 C s
181 -0.567834 7 H pz 191 0.570115 8 H pz
201 0.569933 9 H pz 211 -0.568068 10 H pz
10 -0.471812 1 C s 84 0.472645 3 C dxz
155 0.470981 6 C s 171 0.472824 6 C dxz
Vector 179 Occ=0.000000D+00 E= 3.966283D+00
MO Center= -1.3D-02, 7.1D-03, 2.9D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.574697 7 H pz 191 0.572330 8 H pz
211 0.575183 10 H pz 201 0.571889 9 H pz
184 -0.507929 7 H pz 194 -0.506859 8 H pz
204 -0.506727 9 H pz 214 -0.508464 10 H pz
22 -0.482532 1 C dyz 28 0.481752 1 C dyz
Vector 180 Occ=0.000000D+00 E= 3.969691D+00
MO Center= -2.2D-03, 1.3D-03, -1.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -5.476803 7 H s 186 5.474254 8 H s
196 -5.476124 9 H s 206 5.474108 10 H s
27 5.429891 1 C dyy 114 5.427886 4 C dyy
82 -4.767061 3 C dxx 169 -4.763862 6 C dxx
6 3.730446 1 C s 64 -3.732714 3 C s
Vector 181 Occ=0.000000D+00 E= 3.982749D+00
MO Center= -1.1D-02, 6.4D-03, 4.6D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.615334 3 C dxz 171 -0.616650 6 C dxz
181 -0.580109 7 H pz 191 0.576871 8 H pz
201 -0.577761 9 H pz 211 0.579257 10 H pz
28 -0.553770 1 C dyz 115 0.553455 4 C dyz
184 0.538981 7 H pz 194 -0.536107 8 H pz
Vector 182 Occ=0.000000D+00 E= 3.984792D+00
MO Center= -4.7D-03, 4.0D-03, 2.9D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.354622 1 C s 68 -4.348621 3 C s
97 -4.344959 4 C s 155 4.348062 6 C s
40 2.708784 2 C px 127 2.702191 5 C px
41 -1.352001 2 C py 128 -1.347501 5 C py
11 1.296639 1 C px 98 1.294795 4 C px
Vector 183 Occ=0.000000D+00 E= 4.007680D+00
MO Center= 2.6D-03, -3.7D-04, 4.1D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.608550 7 H pz 191 0.610452 8 H pz
201 -0.610611 9 H pz 211 -0.608327 10 H pz
184 -0.563389 7 H pz 194 -0.565133 8 H pz
204 0.565254 9 H pz 214 0.563187 10 H pz
13 0.433090 1 C pz 71 0.434054 3 C pz
Vector 184 Occ=0.000000D+00 E= 4.032665D+00
MO Center= -2.0D-02, 1.1D-02, 2.3D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.657447 7 H s 206 3.660262 10 H s
186 3.596821 8 H s 196 3.594983 9 H s
27 -2.863862 1 C dyy 169 -2.848424 6 C dxx
82 -2.816714 3 C dxx 114 -2.829447 4 C dyy
39 -2.737336 2 C s 126 -2.736205 5 C s
Vector 185 Occ=0.000000D+00 E= 4.045925D+00
MO Center= 1.1D-02, -4.8D-03, 1.4D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -2.727183 8 H s 196 -2.729636 9 H s
176 2.640888 7 H s 206 2.639139 10 H s
65 1.560158 3 C px 152 1.523730 6 C px
95 -1.498631 4 C py 114 1.503726 4 C dyy
8 -1.459898 1 C py 27 -1.434828 1 C dyy
Vector 186 Occ=0.000000D+00 E= 4.088098D+00
MO Center= -2.8D-03, 2.5D-03, 3.2D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.485756 1 C s 68 2.493028 3 C s
97 2.491838 4 C s 155 2.489561 6 C s
39 -2.056165 2 C s 126 -2.056699 5 C s
43 2.039442 2 C s 130 2.038777 5 C s
53 1.577185 2 C dxx 140 1.577836 5 C dxx
Vector 187 Occ=0.000000D+00 E= 4.182752D+00
MO Center= -7.0D-03, 4.2D-03, 3.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.905037 3 C py 157 1.908182 6 C py
11 1.441180 1 C px 54 -1.446001 2 C dxy
141 1.445152 5 C dxy 98 1.435084 4 C px
53 1.330822 2 C dxx 140 -1.331750 5 C dxx
12 1.258456 1 C py 99 1.261175 4 C py
Vector 188 Occ=0.000000D+00 E= 4.194836D+00
MO Center= -6.6D-03, 3.9D-03, 2.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.188862 2 C px 127 -9.187266 5 C px
10 8.417420 1 C s 68 -8.375534 3 C s
97 8.375986 4 C s 155 -8.417168 6 C s
11 4.761884 1 C px 98 -4.758113 4 C px
41 -4.583715 2 C py 128 4.586454 5 C py
Vector 189 Occ=0.000000D+00 E= 4.215277D+00
MO Center= 1.6D-04, 7.8D-04, 3.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.219807 2 C s 126 -7.218983 5 C s
82 5.415674 3 C dxx 169 -5.381467 6 C dxx
186 -5.310227 8 H s 196 5.308947 9 H s
176 -5.276192 7 H s 206 5.276944 10 H s
114 -5.205470 4 C dyy 27 5.173526 1 C dyy
Vector 190 Occ=0.000000D+00 E= 4.257669D+00
MO Center= -3.0D-03, 2.4D-03, 1.8D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.847103 3 C dxx 169 1.845258 6 C dxx
36 1.743150 2 C px 123 1.743793 5 C px
176 -1.474681 7 H s 186 1.474329 8 H s
196 1.478225 9 H s 206 -1.473024 10 H s
27 1.448647 1 C dyy 114 -1.451775 4 C dyy
Vector 191 Occ=0.000000D+00 E= 4.453706D+00
MO Center= -1.8D-02, 9.9D-03, 1.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.204209 2 C s 126 -5.204455 5 C s
10 -3.579479 1 C s 155 3.579421 6 C s
68 -3.534170 3 C s 97 3.534973 4 C s
176 2.140368 7 H s 206 -2.140363 10 H s
186 2.113170 8 H s 196 -2.114392 9 H s
Vector 192 Occ=0.000000D+00 E= 4.505336D+00
MO Center= 1.1D-02, -4.6D-03, 1.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.450828 2 C px 131 -3.458031 5 C px
68 -3.083692 3 C s 97 3.084188 4 C s
10 3.039371 1 C s 155 -3.039655 6 C s
16 2.100829 1 C py 103 -2.099360 4 C py
95 -1.858546 4 C py 186 1.863768 8 H s
Vector 193 Occ=0.000000D+00 E= 4.635830D+00
MO Center= -4.5D-03, 3.1D-03, 1.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.345823 2 C s 130 4.345432 5 C s
10 1.985765 1 C s 68 1.987988 3 C s
97 1.986730 4 C s 155 1.985676 6 C s
39 -1.796889 2 C s 126 -1.796107 5 C s
176 -1.776645 7 H s 186 -1.777393 8 H s
Vector 194 Occ=0.000000D+00 E= 4.835060D+00
MO Center= -8.1D-03, 4.9D-03, 1.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.362930 2 C px 131 -3.364477 5 C px
36 -2.884748 2 C px 123 2.887294 5 C px
82 2.668515 3 C dxx 169 2.646798 6 C dxx
25 2.581196 1 C dxy 112 2.592462 4 C dxy
16 2.217024 1 C py 103 -2.214392 4 C py
Vector 195 Occ=0.000000D+00 E= 4.910890D+00
MO Center= 5.5D-03, -1.6D-03, 2.9D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.721239 1 C s 68 -2.714471 3 C s
97 -2.712387 4 C s 155 2.719468 6 C s
40 2.498855 2 C px 127 2.496933 5 C px
41 -1.246759 2 C py 82 -1.248056 3 C dxx
128 -1.246464 5 C py 169 1.241770 6 C dxx
Vector 196 Occ=0.000000D+00 E= 4.933317D+00
MO Center= -1.4D-02, 7.6D-03, 2.8D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.573205 2 C dxx 140 2.570301 5 C dxx
54 -2.047469 2 C dxy 141 -2.050108 5 C dxy
35 1.995898 2 C s 122 1.996024 5 C s
6 -1.638236 1 C s 64 -1.635458 3 C s
93 -1.634771 4 C s 151 -1.639378 6 C s
Vector 197 Occ=0.000000D+00 E= 4.999061D+00
MO Center= -1.5D-02, 8.8D-03, 2.0D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.549601 1 C dyy 114 -3.484261 4 C dyy
169 -3.040926 6 C dxx 176 -3.004412 7 H s
206 3.004471 10 H s 82 2.968574 3 C dxx
186 -2.948953 8 H s 196 2.948535 9 H s
170 -2.582224 6 C dxy 83 2.551608 3 C dxy
Vector 198 Occ=0.000000D+00 E= 5.030049D+00
MO Center= 1.2D-02, -5.4D-03, 2.8D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.161668 2 C px 127 -4.162825 5 C px
82 -3.791549 3 C dxx 169 -3.739619 6 C dxx
114 3.637903 4 C dyy 27 3.578608 1 C dyy
186 2.865596 8 H s 196 -2.865264 9 H s
176 -2.814906 7 H s 206 2.815037 10 H s
Vector 199 Occ=0.000000D+00 E= 5.104380D+00
MO Center= -4.3D-03, 3.1D-03, 2.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.977129 2 C dxx 140 -3.977477 5 C dxx
54 -3.908775 2 C dxy 141 3.906297 5 C dxy
6 -2.363079 1 C s 64 -2.362616 3 C s
93 2.361892 4 C s 151 2.362245 6 C s
35 2.101149 2 C s 122 -2.100501 5 C s
Vector 200 Occ=0.000000D+00 E= 8.479869D+00
MO Center= -2.5D-03, 2.2D-03, 1.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.224439 1 C s 64 3.230412 3 C s
93 3.230060 4 C s 151 3.224402 6 C s
35 3.103571 2 C s 122 3.103271 5 C s
39 1.995765 2 C s 126 1.995426 5 C s
43 -1.876363 2 C s 130 -1.876291 5 C s
Vector 201 Occ=0.000000D+00 E= 8.706874D+00
MO Center= -4.3D-03, 3.1D-03, 1.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.540880 1 C s 64 -3.537547 3 C s
93 -3.538534 4 C s 151 3.539612 6 C s
10 2.863324 1 C s 68 -2.864608 3 C s
97 -2.865357 4 C s 155 2.862935 6 C s
21 -1.628696 1 C dyy 108 1.628182 4 C dyy
Vector 202 Occ=0.000000D+00 E= 8.715092D+00
MO Center= -6.6D-03, 4.1D-03, 2.1D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.567139 2 C s 126 -4.566852 5 C s
35 3.893898 2 C s 122 -3.893846 5 C s
6 2.295113 1 C s 64 2.287437 3 C s
151 -2.297394 6 C s 93 -2.285815 4 C s
52 -1.879008 2 C dzz 139 1.878975 5 C dzz
Vector 203 Occ=0.000000D+00 E= 8.903043D+00
MO Center= -9.9D-03, 5.8D-03, 1.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.597705 1 C s 155 -4.597406 6 C s
68 -4.562221 3 C s 97 4.562493 4 C s
44 3.730131 2 C px 131 -3.730237 5 C px
6 3.064525 1 C s 64 -3.050363 3 C s
93 3.050632 4 C s 151 -3.064269 6 C s
Vector 204 Occ=0.000000D+00 E= 8.964411D+00
MO Center= 3.9D-03, -1.4D-03, 1.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.759481 2 C s 126 -6.761050 5 C s
68 -5.171273 3 C s 97 5.172075 4 C s
10 -5.133062 1 C s 155 5.134038 6 C s
64 -2.734437 3 C s 93 2.735102 4 C s
6 -2.709673 1 C s 151 2.710205 6 C s
Vector 205 Occ=0.000000D+00 E= 9.024150D+00
MO Center= -5.5D-03, 3.8D-03, 2.0D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.834565 2 C s 130 5.834587 5 C s
39 -5.115467 2 C s 126 -5.113509 5 C s
35 -3.661187 2 C s 122 -3.660664 5 C s
10 2.962649 1 C s 68 2.955646 3 C s
97 2.953692 4 C s 155 2.961140 6 C s
Vector 206 Occ=0.000000D+00 E= 3.425069D+01
MO Center= -3.9D-03, 2.7D-03, 2.4D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.607060 2 C s 130 4.607103 5 C s
39 -3.975646 2 C s 126 -3.975432 5 C s
35 -3.162269 2 C s 122 -3.162387 5 C s
31 2.537856 2 C s 118 2.537937 5 C s
6 -2.425901 1 C s 64 -2.427109 3 C s
Vector 207 Occ=0.000000D+00 E= 3.478616D+01
MO Center= -4.3D-03, 3.0D-03, 1.0D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.169351 1 C s 64 -3.167798 3 C s
93 -3.167891 4 C s 151 3.169100 6 C s
10 3.140865 1 C s 68 -3.140444 3 C s
97 -3.140760 4 C s 155 3.141052 6 C s
2 -2.243448 1 C s 60 2.243023 3 C s
Vector 208 Occ=0.000000D+00 E= 3.595613D+01
MO Center= -5.9D-03, 3.8D-03, 1.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.624035 2 C s 122 -3.623710 5 C s
39 3.429808 2 C s 126 -3.429406 5 C s
31 -2.479148 2 C s 118 2.478924 5 C s
10 2.368980 1 C s 68 2.364188 3 C s
97 -2.364386 4 C s 155 -2.369285 6 C s
Vector 209 Occ=0.000000D+00 E= 3.645030D+01
MO Center= -4.4D-03, 2.8D-03, 1.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.567773 2 C s 130 -5.567791 5 C s
39 5.343099 2 C s 126 5.345143 5 C s
10 -3.653399 1 C s 68 -3.654537 3 C s
97 -3.651846 4 C s 155 -3.658813 6 C s
6 -3.220682 1 C s 64 -3.223052 3 C s
Vector 210 Occ=0.000000D+00 E= 3.648796D+01
MO Center= -3.5D-03, 2.6D-03, 1.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.696227 1 C s 68 -4.695015 3 C s
97 4.698159 4 C s 155 -4.692780 6 C s
44 3.850729 2 C px 131 -3.851920 5 C px
6 3.743858 1 C s 64 -3.742046 3 C s
93 3.744949 4 C s 151 -3.740915 6 C s
Vector 211 Occ=0.000000D+00 E= 3.720605D+01
MO Center= -2.9D-03, 2.6D-03, 1.8D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.700650 2 C s 126 -6.698847 5 C s
10 -4.255336 1 C s 68 -4.261905 3 C s
97 4.260286 4 C s 155 4.254498 6 C s
6 -3.735691 1 C s 64 -3.741461 3 C s
93 3.739912 4 C s 151 3.734230 6 C s
center of mass
--------------
x = -0.00780883 y = 0.00553766 z = 0.00033537
moments of inertia (a.u.)
------------------
218.587616801906 89.826258669721 0.319867843580
89.826258669721 353.783955871823 1.248147286152
0.319867843580 1.248147286152 572.350706158405
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 0.003196 0.157600 0.157600 -0.312005
1 0 1 0 -0.001541 -0.111452 -0.111452 0.221362
1 0 0 1 0.000229 -0.006969 -0.006969 0.014167
2 2 0 0 -22.586229 -114.694993 -114.694993 206.803758
2 1 1 0 -1.138423 25.540161 25.540161 -52.218746
2 1 0 1 -0.006280 0.089510 0.089510 -0.185300
2 0 2 0 -24.300659 -76.256179 -76.256179 128.211699
2 0 1 1 -0.022485 0.351735 0.351735 -0.725955
2 0 0 2 -28.466043 -14.236180 -14.236180 0.006317
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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=C6H4 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.744023 2.401993 -0.009014 0.000025 -0.000121 -0.000163
2 C 0.654417 1.332779 -0.010622 0.000199 0.000501 -0.000070
3 C 2.950836 0.058293 -0.010499 -0.000208 -0.000226 0.000038
4 C 1.728895 -2.390223 0.014504 0.000074 0.000319 -0.000095
5 C -0.670326 -1.321677 0.011630 -0.000314 -0.000468 0.000129
6 C -2.966710 -0.047914 0.005886 0.000088 0.000066 0.000109
7 H -2.448057 4.324940 -0.006670 -0.000013 -0.000002 0.000142
8 H 4.910812 0.651367 -0.029142 0.000108 0.000001 -0.000030
9 H 2.433295 -4.312937 0.036191 0.000053 -0.000075 0.000056
10 H -4.926584 -0.641511 0.002480 -0.000012 0.000005 -0.000117
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.08 | 54.84 |
----------------------------------------
| WALL | 0.08 | 54.86 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -230.88672195 -3.6D-06 0.00017 0.00005 0.00086 0.00187 1482.6
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 1.38960 -0.00005
2 Stretch 1 6 1.44894 0.00006
3 Stretch 1 7 1.08364 0.00000
4 Stretch 2 3 1.38982 0.00001
5 Stretch 2 5 1.56993 0.00017
6 Stretch 3 4 1.44815 -0.00004
7 Stretch 3 8 1.08366 0.00010
8 Stretch 4 5 1.38984 0.00002
9 Stretch 4 9 1.08365 0.00009
10 Stretch 5 6 1.38962 -0.00004
11 Stretch 6 10 1.08365 0.00001
12 Bend 1 2 3 174.99719 -0.00012
13 Bend 1 2 5 87.50479 -0.00005
14 Bend 1 6 5 92.49435 0.00004
15 Bend 1 6 10 133.37130 -0.00002
16 Bend 2 1 6 92.49570 0.00005
17 Bend 2 1 7 134.13593 -0.00002
18 Bend 2 3 4 92.50802 0.00007
19 Bend 2 3 8 134.13249 -0.00002
20 Bend 2 5 4 87.48528 -0.00009
21 Bend 2 5 6 87.50490 -0.00004
22 Bend 3 2 5 87.49240 -0.00007
23 Bend 3 4 5 92.51413 0.00008
24 Bend 3 4 9 133.35998 -0.00005
25 Bend 4 3 8 133.35912 -0.00005
26 Bend 4 5 6 174.99013 -0.00013
27 Bend 5 4 9 134.12532 -0.00003
28 Bend 5 6 10 134.13348 -0.00001
29 Bend 6 1 7 133.36721 -0.00003
30 Torsion 1 2 3 4 -0.09099 -0.00001
31 Torsion 1 2 3 8 179.70354 -0.00001
32 Torsion 1 2 5 4 -179.90197 0.00001
33 Torsion 1 2 5 6 0.12310 0.00001
34 Torsion 1 6 5 2 -0.11806 -0.00001
35 Torsion 1 6 5 4 -0.40484 -0.00001
36 Torsion 2 1 6 5 0.13338 0.00001
37 Torsion 2 1 6 10 -179.55278 0.00002
38 Torsion 2 3 4 5 0.10600 0.00001
39 Torsion 2 3 4 9 -179.63950 0.00001
40 Torsion 2 5 4 3 -0.09384 -0.00001
41 Torsion 2 5 4 9 179.64838 -0.00001
42 Torsion 2 5 6 10 179.56408 -0.00002
43 Torsion 3 2 1 6 -0.12091 -0.00000
44 Torsion 3 2 1 7 179.51120 -0.00002
45 Torsion 3 2 5 4 0.09778 0.00001
46 Torsion 3 2 5 6 -179.87715 0.00001
47 Torsion 3 4 5 6 0.19295 -0.00001
48 Torsion 4 3 2 5 -0.09384 -0.00001
49 Torsion 4 5 6 10 179.27729 -0.00002
50 Torsion 5 2 1 6 -0.11806 -0.00001
51 Torsion 5 2 1 7 179.51405 -0.00003
52 Torsion 5 2 3 8 179.70069 -0.00000
53 Torsion 5 4 3 8 -179.69117 0.00000
54 Torsion 5 6 1 7 -179.50343 0.00003
55 Torsion 6 5 4 9 179.93517 -0.00001
56 Torsion 7 1 6 10 0.81041 0.00004
57 Torsion 8 3 4 9 0.56334 0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94964E-07
Largest S eigenvalue : 8.38171E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.95D-07 1.91D-06 8.38D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1482.8
Time prior to 1st pass: 1482.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230738
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.8867219761 -4.21D+02 1.68D-05 7.60D-06 1503.1
d= 0,ls=0.0,diis 2 -230.8867218746 1.02D-07 2.49D-05 8.48D-06 1523.3
d= 0,ls=0.0,diis 3 -230.8867131648 8.71D-06 1.85D-05 6.86D-05 1543.6
d= 0,ls=0.0,diis 4 -230.8867230982 -9.93D-06 7.82D-07 6.96D-08 1563.9
d= 0,ls=0.0,diis 5 -230.8867231060 -7.78D-09 3.20D-07 8.05D-09 1584.2
Total DFT energy = -230.886723105957
One electron energy = -686.376934827477
Coulomb energy = 299.003693918580
Exchange-Corr. energy = -33.964207314575
Nuclear repulsion energy = 190.450725117515
Numeric. integr. density = 40.000017116615
Total iterative time = 101.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.021249D+01
MO Center= -3.0D-01, 1.5D-01, -7.3D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.313763 1 C s 146 0.314750 6 C s
2 0.251386 1 C s 147 0.252177 6 C s
59 0.247440 3 C s 88 0.246220 4 C s
60 0.198182 3 C s 89 0.197205 4 C s
6 0.027540 1 C s 151 0.027625 6 C s
Vector 2 Occ=2.000000D+00 E=-1.021245D+01
MO Center= 2.9D-01, -1.4D-01, 3.6D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.315137 3 C s 88 0.313376 4 C s
60 0.252758 3 C s 89 0.251348 4 C s
1 -0.246373 1 C s 146 -0.247291 6 C s
2 -0.197674 1 C s 147 -0.198408 6 C s
Vector 3 Occ=2.000000D+00 E=-1.021212D+01
MO Center= -7.2D-01, 3.6D-01, -3.9D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.355086 1 C s 146 -0.353836 6 C s
2 0.284211 1 C s 147 -0.283208 6 C s
88 -0.185247 4 C s 59 0.184160 3 C s
89 -0.148250 4 C s 60 0.147377 3 C s
6 0.034901 1 C s 151 -0.034820 6 C s
Vector 4 Occ=2.000000D+00 E=-1.021210D+01
MO Center= 7.1D-01, -3.5D-01, 7.2D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.355408 4 C s 59 0.353564 3 C s
89 -0.284500 4 C s 60 0.283022 3 C s
1 -0.185007 1 C s 146 0.184500 6 C s
2 -0.148118 1 C s 147 0.147713 6 C s
68 0.033824 3 C s 97 -0.033964 4 C s
Vector 5 Occ=2.000000D+00 E=-1.019002D+01
MO Center= 3.2D-03, 1.8D-02, 1.8D-04, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.403705 2 C s 117 0.395251 5 C s
31 0.323751 2 C s 118 0.316985 5 C s
43 -0.049622 2 C s 130 -0.049347 5 C s
39 0.045056 2 C s 126 0.044314 5 C s
Vector 6 Occ=2.000000D+00 E=-1.018989D+01
MO Center= -1.2D-02, -1.2D-02, 4.2D-04, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.403822 5 C s 30 0.395371 2 C s
118 -0.323180 5 C s 31 0.316402 2 C s
126 -0.035603 5 C s 39 0.034657 2 C s
122 -0.032294 5 C s 35 0.031785 2 C s
Vector 7 Occ=2.000000D+00 E=-9.286262D-01
MO Center= -3.4D-03, 2.6D-03, 2.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.248224 2 C s 122 0.248224 5 C s
6 0.177541 1 C s 64 0.177767 3 C s
93 0.177767 4 C s 151 0.177538 6 C s
31 -0.094324 2 C s 118 -0.094323 5 C s
2 -0.064342 1 C s 60 -0.064431 3 C s
Vector 8 Occ=2.000000D+00 E=-8.122250D-01
MO Center= -4.2D-03, 3.0D-03, 2.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239852 1 C s 64 -0.239805 3 C s
93 -0.239805 4 C s 151 0.239850 6 C s
36 -0.103321 2 C px 123 -0.103295 5 C px
10 0.089261 1 C s 68 -0.089290 3 C s
97 -0.089282 4 C s 155 0.089274 6 C s
Vector 9 Occ=2.000000D+00 E=-6.750437D-01
MO Center= -4.8D-03, 3.2D-03, 2.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.270375 2 C s 122 -0.270374 5 C s
6 0.177409 1 C s 64 0.177226 3 C s
93 -0.177230 4 C s 151 -0.177408 6 C s
10 0.102413 1 C s 68 0.102377 3 C s
97 -0.102382 4 C s 155 -0.102408 6 C s
Vector 10 Occ=2.000000D+00 E=-6.075669D-01
MO Center= -2.8D-03, 2.3D-03, 2.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.233359 1 C s 64 -0.233573 3 C s
93 0.233513 4 C s 151 -0.233420 6 C s
36 -0.107389 2 C px 123 0.107385 5 C px
10 0.096772 1 C s 68 -0.096811 3 C s
97 0.096778 4 C s 155 -0.096805 6 C s
Vector 11 Occ=2.000000D+00 E=-5.999803D-01
MO Center= -2.6D-03, 2.2D-03, 2.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.166933 1 C s 35 -0.166780 2 C s
64 0.166789 3 C s 93 0.166867 4 C s
122 -0.166777 5 C s 151 0.166851 6 C s
176 0.101999 7 H s 186 0.102117 8 H s
196 0.102143 9 H s 206 0.101969 10 H s
Vector 12 Occ=2.000000D+00 E=-5.216233D-01
MO Center= -5.9D-03, 3.8D-03, 2.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.141867 3 C px 152 0.141957 6 C px
176 -0.132077 7 H s 186 0.131941 8 H s
196 0.131938 9 H s 206 -0.132080 10 H s
61 0.108097 3 C px 148 0.108171 6 C px
8 -0.103832 1 C py 95 -0.103807 4 C py
Vector 13 Occ=2.000000D+00 E=-4.671529D-01
MO Center= -5.7D-03, 3.5D-03, 2.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.242721 2 C s 122 -0.242540 5 C s
65 -0.131291 3 C px 152 -0.131485 6 C px
6 -0.106423 1 C s 64 -0.106311 3 C s
93 0.106248 4 C s 151 0.106358 6 C s
176 -0.099765 7 H s 186 -0.099654 8 H s
Vector 14 Occ=2.000000D+00 E=-4.664029D-01
MO Center= -1.9D-03, 2.0D-03, 2.3D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.171755 2 C s 122 0.172014 5 C s
66 0.161440 3 C py 153 -0.161047 6 C py
8 0.134578 1 C py 95 -0.134723 4 C py
62 0.117427 3 C py 149 -0.117132 6 C py
7 0.100271 1 C px 94 -0.100683 4 C px
Vector 15 Occ=2.000000D+00 E=-4.090747D-01
MO Center= -3.4D-03, 2.6D-03, 1.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.182191 2 C pz 125 0.182179 5 C pz
9 0.141670 1 C pz 67 0.141802 3 C pz
96 0.141810 4 C pz 154 0.141677 6 C pz
34 0.117322 2 C pz 121 0.117313 5 C pz
42 0.101988 2 C pz 129 0.101984 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.027417D-01
MO Center= -3.2D-03, 2.5D-03, 2.4D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.177371 2 C px 123 -0.177360 5 C px
65 -0.154315 3 C px 152 0.154244 6 C px
7 -0.130382 1 C px 94 0.130375 4 C px
32 0.119714 2 C px 119 -0.119709 5 C px
61 -0.109873 3 C px 148 0.109814 6 C px
Vector 17 Occ=2.000000D+00 E=-3.965494D-01
MO Center= -5.9D-03, 3.8D-03, 1.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.201947 3 C py 153 0.202251 6 C py
7 -0.152517 1 C px 94 -0.152268 4 C px
62 0.141379 3 C py 149 0.141580 6 C py
8 -0.133664 1 C py 95 -0.133538 4 C py
36 0.108734 2 C px 123 0.109030 5 C px
Vector 18 Occ=2.000000D+00 E=-2.801696D-01
MO Center= -3.9D-03, 2.8D-03, 9.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.197653 1 C pz 67 -0.197699 3 C pz
96 -0.197693 4 C pz 154 0.197654 6 C pz
13 0.161136 1 C pz 71 -0.161166 3 C pz
100 -0.161159 4 C pz 158 0.161137 6 C pz
5 0.132044 1 C pz 63 -0.132072 3 C pz
Vector 19 Occ=2.000000D+00 E=-2.508016D-01
MO Center= -4.8D-03, 3.3D-03, 2.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.239591 2 C py 124 -0.239640 5 C py
41 0.193398 2 C py 128 -0.193454 5 C py
33 0.159932 2 C py 120 -0.159966 5 C py
10 0.145974 1 C s 68 0.145847 3 C s
97 0.145851 4 C s 155 0.145961 6 C s
Vector 20 Occ=2.000000D+00 E=-2.159809D-01
MO Center= -5.0D-03, 3.3D-03, 2.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.221768 2 C pz 125 -0.221767 5 C pz
42 0.192653 2 C pz 129 -0.192652 5 C pz
13 0.150056 1 C pz 71 0.149870 3 C pz
100 -0.149876 4 C pz 158 -0.150051 6 C pz
9 0.148133 1 C pz 67 0.147903 3 C pz
Vector 21 Occ=0.000000D+00 E=-4.589284D-02
MO Center= -3.3D-03, 2.5D-03, 5.7D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.321539 1 C pz 75 -0.321901 3 C pz
104 0.321838 4 C pz 162 -0.321593 6 C pz
13 0.283849 1 C pz 71 -0.284112 3 C pz
100 0.284064 4 C pz 158 -0.283893 6 C pz
9 0.209959 1 C pz 67 -0.210094 3 C pz
Vector 22 Occ=0.000000D+00 E=-3.316493D-02
MO Center= -5.0D-03, 3.4D-03, 6.1D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.403773 2 C pz 133 0.403758 5 C pz
42 0.312690 2 C pz 129 0.312688 5 C pz
17 -0.282683 1 C pz 75 -0.282252 3 C pz
104 -0.282328 4 C pz 162 -0.282594 6 C pz
38 0.228366 2 C pz 125 0.228365 5 C pz
Vector 23 Occ=0.000000D+00 E=-2.037248D-03
MO Center= -5.5D-04, 1.3D-03, 1.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.303904 2 C s 130 5.303843 5 C s
178 -2.184130 7 H s 188 -2.186953 8 H s
198 -2.186831 9 H s 208 -2.184051 10 H s
16 1.972417 1 C py 103 -1.973959 4 C py
73 1.953464 3 C px 160 -1.951455 6 C px
Vector 24 Occ=0.000000D+00 E= 3.563692D-03
MO Center= -4.4D-03, 2.9D-03, 3.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.958361 7 H s 188 1.959078 8 H s
198 -1.959026 9 H s 208 -1.958632 10 H s
73 -1.281756 3 C px 160 -1.281499 6 C px
15 0.955090 1 C px 102 0.955548 4 C px
14 -0.918128 1 C s 72 -0.918393 3 C s
Vector 25 Occ=0.000000D+00 E= 8.109804D-03
MO Center= -7.1D-03, 4.4D-03, 5.4D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.119794 7 H s 188 -2.116593 8 H s
198 -2.116746 9 H s 208 2.119601 10 H s
73 1.169538 3 C px 160 1.173096 6 C px
16 -1.150015 1 C py 103 -1.146591 4 C py
44 0.694358 2 C px 131 0.693256 5 C px
Vector 26 Occ=0.000000D+00 E= 2.946176D-02
MO Center= -4.1D-03, 2.9D-03, 4.1D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.286672 7 H s 188 4.288184 8 H s
198 -4.288185 9 H s 208 4.286604 10 H s
16 4.112117 1 C py 103 -4.113388 4 C py
44 3.847196 2 C px 131 -3.848785 5 C px
73 -3.321925 3 C px 160 3.320855 6 C px
Vector 27 Occ=0.000000D+00 E= 5.510555D-02
MO Center= -3.9D-03, 2.8D-03, 1.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.686969 2 C s 130 15.687387 5 C s
14 -7.214553 1 C s 72 -7.224947 3 C s
101 -7.224831 4 C s 159 -7.214173 6 C s
73 2.953603 3 C px 160 -2.951205 6 C px
15 -2.435494 1 C px 102 2.438242 4 C px
Vector 28 Occ=0.000000D+00 E= 5.720892D-02
MO Center= -4.5D-03, 3.2D-03, 5.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.778274 2 C s 130 -3.777006 5 C s
178 3.331656 7 H s 188 3.332393 8 H s
198 -3.332472 9 H s 208 -3.331556 10 H s
16 -2.870391 1 C py 103 -2.869673 4 C py
14 2.261133 1 C s 72 2.260807 3 C s
Vector 29 Occ=0.000000D+00 E= 5.955668D-02
MO Center= -2.2D-03, 1.9D-03, 8.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.485727 1 C pz 75 0.485650 3 C pz
104 0.485613 4 C pz 162 0.485792 6 C pz
46 -0.215112 2 C pz 133 -0.215069 5 C pz
13 -0.212294 1 C pz 71 -0.212472 3 C pz
100 -0.212474 4 C pz 158 -0.212286 6 C pz
Vector 30 Occ=0.000000D+00 E= 6.665270D-02
MO Center= -3.3D-03, 2.5D-03, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.256009 1 C s 72 1.256882 3 C s
101 1.256726 4 C s 159 1.256120 6 C s
10 -0.863371 1 C s 68 -0.864049 3 C s
97 -0.864000 4 C s 155 -0.863381 6 C s
178 -0.778340 7 H s 188 -0.778255 8 H s
Vector 31 Occ=0.000000D+00 E= 8.299480D-02
MO Center= -4.5D-03, 3.1D-03, -3.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.055651 1 C pz 75 2.056411 3 C pz
104 -2.056113 4 C pz 162 -2.055929 6 C pz
46 -1.686306 2 C pz 133 1.686297 5 C pz
42 -0.231450 2 C pz 129 0.231448 5 C pz
38 -0.130865 2 C pz 125 0.130864 5 C pz
Vector 32 Occ=0.000000D+00 E= 8.554302D-02
MO Center= -5.4D-03, 3.6D-03, 5.6D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.661433 1 C pz 75 -0.660411 3 C pz
104 -0.661197 4 C pz 162 0.660614 6 C pz
13 -0.209073 1 C pz 71 0.208717 3 C pz
100 0.208760 4 C pz 158 -0.209047 6 C pz
9 -0.055111 1 C pz 67 0.054994 3 C pz
Vector 33 Occ=0.000000D+00 E= 9.708698D-02
MO Center= -4.7D-03, 3.2D-03, 3.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.639944 7 H s 188 -1.642079 8 H s
198 -1.642200 9 H s 208 1.639930 10 H s
15 1.486272 1 C px 102 1.487454 4 C px
73 1.297073 3 C px 160 1.294669 6 C px
74 -0.886165 3 C py 161 -0.886267 6 C py
Vector 34 Occ=0.000000D+00 E= 1.073835D-01
MO Center= -3.0D-03, 2.3D-03, -1.6D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.949704 2 C s 130 17.949172 5 C s
73 5.510756 3 C px 160 -5.506483 6 C px
16 5.280134 1 C py 103 -5.283628 4 C py
178 -4.385643 7 H s 188 -4.388018 8 H s
198 -4.387817 9 H s 208 -4.385693 10 H s
Vector 35 Occ=0.000000D+00 E= 1.196292D-01
MO Center= -1.1D-02, 5.6D-03, -1.8D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.128146 2 C s 130 -5.130287 5 C s
102 -4.672892 4 C px 15 -4.623230 1 C px
72 4.352573 3 C s 101 -4.323237 4 C s
159 -4.295410 6 C s 14 4.266989 1 C s
160 3.694111 6 C px 73 3.629808 3 C px
Vector 36 Occ=0.000000D+00 E= 1.196464D-01
MO Center= -5.8D-03, 4.1D-03, 5.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -3.245800 7 H s 198 3.240466 9 H s
16 3.146608 1 C py 103 3.138452 4 C py
73 -3.016328 3 C px 160 -3.021631 6 C px
188 2.984304 8 H s 208 -2.987272 10 H s
15 -1.349554 1 C px 102 -1.348104 4 C px
Vector 37 Occ=0.000000D+00 E= 1.222417D-01
MO Center= 4.8D-03, -1.1D-03, 3.7D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.665813 2 C px 131 -15.681843 5 C px
16 12.210198 1 C py 103 -12.221901 4 C py
74 -10.643650 3 C py 161 10.672770 6 C py
45 -7.837757 2 C py 132 7.805570 5 C py
178 -7.735666 7 H s 188 7.770254 8 H s
Vector 38 Occ=0.000000D+00 E= 1.330271D-01
MO Center= -3.6D-03, 2.7D-03, 8.3D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.128892 1 C pz 75 -2.132292 3 C pz
104 2.132292 4 C pz 162 -2.128985 6 C pz
13 -0.344579 1 C pz 71 0.344427 3 C pz
100 -0.344422 4 C pz 158 0.344581 6 C pz
9 -0.082385 1 C pz 67 0.082294 3 C pz
Vector 39 Occ=0.000000D+00 E= 1.336648D-01
MO Center= -4.2D-04, 1.0D-03, 6.8D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.171076 7 H s 188 -3.180684 8 H s
198 -3.180499 9 H s 208 3.171495 10 H s
44 2.113338 2 C px 131 2.119357 5 C px
103 -2.060185 4 C py 16 -2.048171 1 C py
73 1.981292 3 C px 160 1.972801 6 C px
Vector 40 Occ=0.000000D+00 E= 1.412416D-01
MO Center= -3.1D-03, 2.5D-03, 2.3D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.797832 2 C pz 133 -3.797730 5 C pz
17 -1.691195 1 C pz 75 -1.689558 3 C pz
104 1.689595 4 C pz 162 1.691251 6 C pz
13 -0.389958 1 C pz 71 -0.390331 3 C pz
100 0.390324 4 C pz 158 0.389971 6 C pz
Vector 41 Occ=0.000000D+00 E= 1.416268D-01
MO Center= -7.5D-03, 4.7D-03, 7.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.576958 2 C py 132 -5.580161 5 C py
16 -4.986329 1 C py 103 4.979293 4 C py
43 -3.760171 2 C s 130 -3.758194 5 C s
73 -3.725594 3 C px 160 3.732844 6 C px
74 -3.328765 3 C py 161 3.332751 6 C py
Vector 42 Occ=0.000000D+00 E= 1.423395D-01
MO Center= -4.6D-03, 3.1D-03, 4.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.806493 2 C pz 133 2.806963 5 C pz
17 -1.461516 1 C pz 75 -1.461643 3 C pz
104 -1.462266 4 C pz 162 -1.461647 6 C pz
42 -0.393119 2 C pz 129 -0.393103 5 C pz
73 0.168809 3 C px 160 -0.166678 6 C px
Vector 43 Occ=0.000000D+00 E= 1.452770D-01
MO Center= -7.1D-03, 4.4D-03, 1.5D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.086386 1 C px 102 -6.094722 4 C px
73 6.027115 3 C px 160 -6.046667 6 C px
178 3.934223 7 H s 208 -3.933670 10 H s
188 -3.908985 8 H s 198 3.909484 9 H s
74 -3.092086 3 C py 161 3.066929 6 C py
Vector 44 Occ=0.000000D+00 E= 1.509682D-01
MO Center= -3.3D-03, 2.6D-03, -1.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.773422 2 C s 130 -14.774401 5 C s
14 9.907916 1 C s 72 9.905789 3 C s
101 -9.905696 4 C s 159 -9.907589 6 C s
16 -7.252400 1 C py 103 -7.267738 4 C py
74 -6.102770 3 C py 161 -6.110524 6 C py
Vector 45 Occ=0.000000D+00 E= 1.572141D-01
MO Center= -4.6D-03, 3.2D-03, -3.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.431338 2 C s 130 -7.430518 5 C s
14 6.605894 1 C s 72 6.617547 3 C s
101 -6.617877 4 C s 159 -6.606483 6 C s
45 -3.546084 2 C py 132 -3.534480 5 C py
178 -2.250569 7 H s 188 -2.249300 8 H s
Vector 46 Occ=0.000000D+00 E= 1.867610D-01
MO Center= -3.6D-03, 2.7D-03, 2.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.782469 2 C s 130 11.782066 5 C s
14 -4.774298 1 C s 72 -4.782139 3 C s
101 -4.782832 4 C s 159 -4.774150 6 C s
45 3.327082 2 C py 132 -3.329694 5 C py
74 -2.729497 3 C py 15 -2.714972 1 C px
Vector 47 Occ=0.000000D+00 E= 1.967844D-01
MO Center= -4.1D-03, 2.9D-03, 5.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.724203 2 C pz 133 -7.724318 5 C pz
17 -4.582815 1 C pz 75 -4.584626 3 C pz
104 4.584788 4 C pz 162 4.582853 6 C pz
42 -0.713044 2 C pz 129 0.713044 5 C pz
13 0.428646 1 C pz 71 0.428772 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.033297D-01
MO Center= -3.8D-03, 2.7D-03, 2.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.460790 2 C s 130 48.461482 5 C s
14 -23.094817 1 C s 72 -23.127301 3 C s
101 -23.127063 4 C s 159 -23.094286 6 C s
73 7.667239 3 C px 160 -7.660151 6 C px
15 -5.564767 1 C px 102 5.573028 4 C px
Vector 49 Occ=0.000000D+00 E= 2.101658D-01
MO Center= -5.4D-03, 3.6D-03, 3.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.377102 2 C px 131 -20.421125 5 C px
74 -11.147405 3 C py 161 11.199275 6 C py
45 -10.224414 2 C py 132 10.136071 5 C py
16 8.360569 1 C py 103 -8.348050 4 C py
14 -8.160363 1 C s 72 8.182920 3 C s
Vector 50 Occ=0.000000D+00 E= 2.134546D-01
MO Center= -1.7D-03, 1.7D-03, 2.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 18.286675 2 C py 132 18.359238 5 C py
15 -15.724731 1 C px 102 -15.788059 4 C px
74 -15.696881 3 C py 161 -15.609476 6 C py
44 9.216224 2 C px 131 9.072009 5 C px
43 7.396801 2 C s 130 -7.394736 5 C s
Vector 51 Occ=0.000000D+00 E= 2.510895D-01
MO Center= -4.8D-03, 3.0D-03, -3.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.842205 1 C py 73 -5.808969 3 C px
103 5.836222 4 C py 160 -5.818142 6 C px
178 -4.536783 7 H s 188 4.536100 8 H s
198 4.536153 9 H s 208 -4.538750 10 H s
10 3.283221 1 C s 68 -3.281609 3 C s
Vector 52 Occ=0.000000D+00 E= 2.625098D-01
MO Center= -2.0D-02, 1.1D-02, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -14.973294 5 C px 44 14.886406 2 C px
16 10.696335 1 C py 103 -10.668699 4 C py
161 10.122563 6 C py 74 -9.965395 3 C py
45 -7.537811 2 C py 132 7.363688 5 C py
73 -5.854038 3 C px 160 5.767635 6 C px
Vector 53 Occ=0.000000D+00 E= 2.682619D-01
MO Center= 3.2D-03, -5.4D-04, 1.8D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.831366 4 C px 15 6.736531 1 C px
132 -5.634582 5 C py 45 -5.475416 2 C py
160 -5.310829 6 C px 73 -5.191943 3 C px
74 4.642506 3 C py 161 4.433658 6 C py
44 -2.929929 2 C px 178 2.904003 7 H s
Vector 54 Occ=0.000000D+00 E= 2.718373D-01
MO Center= -3.4D-03, 2.2D-03, -5.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.678282 2 C s 130 13.677269 5 C s
16 8.100100 1 C py 103 -8.104915 4 C py
73 7.063193 3 C px 160 -7.060631 6 C px
45 -6.507053 2 C py 132 6.503325 5 C py
178 -4.286547 7 H s 188 -4.290015 8 H s
Vector 55 Occ=0.000000D+00 E= 2.928101D-01
MO Center= 4.1D-03, -1.0D-03, 1.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.497238 2 C s 130 -13.498250 5 C s
16 -10.160855 1 C py 103 -10.211538 4 C py
74 -8.387737 3 C py 161 -8.335715 6 C py
14 7.486346 1 C s 72 7.513580 3 C s
101 -7.513472 4 C s 159 -7.486391 6 C s
Vector 56 Occ=0.000000D+00 E= 3.224839D-01
MO Center= -2.7D-03, 2.3D-03, 1.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.807493 2 C px 131 -22.814978 5 C px
16 16.402657 1 C py 103 -16.409625 4 C py
73 -12.687818 3 C px 160 12.681562 6 C px
45 -11.391375 2 C py 132 11.375974 5 C py
74 -10.430429 3 C py 161 10.426475 6 C py
Vector 57 Occ=0.000000D+00 E= 3.377304D-01
MO Center= -5.5D-03, 3.6D-03, 1.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.277503 1 C s 68 -6.274810 3 C s
97 -6.274901 4 C s 155 6.277938 6 C s
40 5.166304 2 C px 127 5.167078 5 C px
11 2.846281 1 C px 98 2.844193 4 C px
41 -2.578879 2 C py 128 -2.577739 5 C py
Vector 58 Occ=0.000000D+00 E= 4.033369D-01
MO Center= -3.3D-04, 1.0D-03, 2.8D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.276402 2 C s 130 16.276375 5 C s
16 5.321639 1 C py 103 -5.327378 4 C py
73 5.103164 3 C px 160 -5.095437 6 C px
45 -4.913934 2 C py 132 4.908089 5 C py
14 -3.349530 1 C s 72 -3.355223 3 C s
Vector 59 Occ=0.000000D+00 E= 4.182999D-01
MO Center= -4.4D-03, 3.1D-03, 3.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.099146 1 C s 68 -3.089403 3 C s
97 -3.088065 4 C s 155 3.100873 6 C s
178 2.592303 7 H s 188 -2.580087 8 H s
208 2.592875 10 H s 198 -2.579528 9 H s
160 2.418478 6 C px 73 2.388368 3 C px
Vector 60 Occ=0.000000D+00 E= 4.271924D-01
MO Center= -6.6D-03, 4.2D-03, 2.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.897742 2 C s 130 21.898019 5 C s
14 -9.559315 1 C s 72 -9.569295 3 C s
101 -9.569198 4 C s 159 -9.559144 6 C s
73 3.836814 3 C px 160 -3.822557 6 C px
16 3.358336 1 C py 103 -3.370385 4 C py
Vector 61 Occ=0.000000D+00 E= 4.416158D-01
MO Center= -7.6D-03, 4.6D-03, 8.5D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.777626 1 C s 68 5.756659 3 C s
97 -5.757549 4 C s 155 -5.776703 6 C s
69 -3.713241 3 C px 156 -3.724394 6 C px
12 -3.530285 1 C py 99 -3.525498 4 C py
39 -3.461368 2 C s 126 3.461360 5 C s
Vector 62 Occ=0.000000D+00 E= 4.833575D-01
MO Center= -8.4D-04, 1.3D-03, 9.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.262434 1 C s 68 -12.293542 3 C s
97 12.292931 4 C s 155 -12.262667 6 C s
40 6.784934 2 C px 127 -6.784883 5 C px
69 4.949771 3 C px 156 -4.942316 6 C px
73 3.940164 3 C px 160 -3.940307 6 C px
Vector 63 Occ=0.000000D+00 E= 4.871076D-01
MO Center= -1.1D-03, 1.4D-03, -5.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.937605 1 C s 155 -0.933992 6 C s
68 -0.928693 3 C s 97 0.932373 4 C s
40 0.473103 2 C px 127 -0.475283 5 C px
71 -0.437052 3 C pz 100 -0.437378 4 C pz
13 -0.433568 1 C pz 158 -0.434158 6 C pz
Vector 64 Occ=0.000000D+00 E= 5.082106D-01
MO Center= -6.4D-03, 4.1D-03, 1.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.663933 1 C pz 71 -0.661878 3 C pz
100 -0.661793 4 C pz 158 0.663859 6 C pz
55 0.424231 2 C dxz 142 0.423768 5 C dxz
17 -0.407527 1 C pz 75 0.407917 3 C pz
104 0.408021 4 C pz 162 -0.407600 6 C pz
Vector 65 Occ=0.000000D+00 E= 5.176229D-01
MO Center= -4.9D-03, 3.4D-03, 4.0D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.352199 1 C s 72 4.354496 3 C s
101 4.355123 4 C s 159 4.352282 6 C s
39 2.397836 2 C s 126 2.396458 5 C s
178 -2.298271 7 H s 188 -2.295201 8 H s
198 -2.295123 9 H s 208 -2.297701 10 H s
Vector 66 Occ=0.000000D+00 E= 5.197000D-01
MO Center= -2.9D-03, 2.3D-03, -7.8D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.036995 2 C s 126 -12.037210 5 C s
73 5.923027 3 C px 160 5.916877 6 C px
43 -5.786597 2 C s 130 5.786682 5 C s
16 4.624343 1 C py 103 4.624000 4 C py
14 -3.699910 1 C s 15 -3.692182 1 C px
Vector 67 Occ=0.000000D+00 E= 5.325309D-01
MO Center= -6.6D-03, 4.2D-03, -3.9D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.743624 1 C s 68 8.714625 3 C s
97 -8.715276 4 C s 155 -8.742958 6 C s
43 -6.800896 2 C s 130 6.800966 5 C s
14 -5.376259 1 C s 72 -5.367310 3 C s
101 5.367759 4 C s 159 5.375553 6 C s
Vector 68 Occ=0.000000D+00 E= 5.376956D-01
MO Center= -3.4D-03, 2.6D-03, -1.9D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.729285 1 C s 68 -5.729025 3 C s
97 -5.727685 4 C s 155 5.730549 6 C s
16 4.182216 1 C py 103 4.182919 4 C py
73 -4.083487 3 C px 160 -4.083383 6 C px
178 -2.939086 7 H s 188 2.940925 8 H s
Vector 69 Occ=0.000000D+00 E= 5.511417D-01
MO Center= -5.4D-03, 3.6D-03, 4.0D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.903475 1 C pz 71 0.902704 3 C pz
100 -0.902589 4 C pz 158 -0.903436 6 C pz
46 -0.549344 2 C pz 133 0.549239 5 C pz
9 -0.406990 1 C pz 67 -0.406599 3 C pz
96 0.406568 4 C pz 154 0.406996 6 C pz
Vector 70 Occ=0.000000D+00 E= 5.577590D-01
MO Center= -5.9D-03, 3.8D-03, 3.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.433480 1 C pz 71 0.433132 3 C pz
100 0.433047 4 C pz 158 0.433688 6 C pz
57 -0.370518 2 C dyz 144 0.370380 5 C dyz
9 -0.319322 1 C pz 67 -0.319057 3 C pz
96 -0.319021 4 C pz 154 -0.319379 6 C pz
Vector 71 Occ=0.000000D+00 E= 5.649595D-01
MO Center= -2.8D-03, 2.2D-03, -5.9D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.276692 1 C pz 71 -1.278098 3 C pz
100 1.278072 4 C pz 158 -1.276554 6 C pz
17 -1.187697 1 C pz 75 1.188770 3 C pz
104 -1.188808 4 C pz 162 1.187686 6 C pz
55 0.666197 2 C dxz 142 -0.666334 5 C dxz
Vector 72 Occ=0.000000D+00 E= 5.887817D-01
MO Center= -4.2D-03, 3.0D-03, 8.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.392925 1 C s 68 -3.395052 3 C s
97 -3.393362 4 C s 155 3.396171 6 C s
177 -2.796340 7 H s 187 2.797326 8 H s
197 2.796687 9 H s 207 -2.797015 10 H s
69 -2.054847 3 C px 156 -2.054515 6 C px
Vector 73 Occ=0.000000D+00 E= 5.945333D-01
MO Center= -2.8D-03, 2.2D-03, 3.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.901557 2 C s 126 -9.900639 5 C s
10 -7.412102 1 C s 68 -7.443816 3 C s
97 7.441044 4 C s 155 7.414693 6 C s
43 3.088394 2 C s 130 -3.088877 5 C s
35 -2.921885 2 C s 122 2.921716 5 C s
Vector 74 Occ=0.000000D+00 E= 5.998553D-01
MO Center= -1.4D-03, 1.6D-03, -5.6D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.491395 2 C s 126 -1.491821 5 C s
97 1.241212 4 C s 68 -1.217088 3 C s
10 -1.113916 1 C s 155 1.089707 6 C s
26 0.584127 1 C dxz 113 0.585203 4 C dxz
43 0.544507 2 C s 130 -0.544698 5 C s
Vector 75 Occ=0.000000D+00 E= 6.043823D-01
MO Center= -9.9D-03, 5.8D-03, 2.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.995818 2 C px 131 -11.017309 5 C px
74 -7.454044 3 C py 161 7.478187 6 C py
10 6.813704 1 C s 68 -6.784625 3 C s
97 6.786780 4 C s 155 -6.810759 6 C s
16 5.524538 1 C py 45 -5.512617 2 C py
Vector 76 Occ=0.000000D+00 E= 6.098011D-01
MO Center= -2.4D-03, 2.1D-03, 9.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.482261 2 C s 126 12.482231 5 C s
43 -8.820095 2 C s 130 -8.819910 5 C s
14 6.283605 1 C s 72 6.295866 3 C s
101 6.291146 4 C s 159 6.288599 6 C s
45 -3.497801 2 C py 132 3.500246 5 C py
Vector 77 Occ=0.000000D+00 E= 6.128498D-01
MO Center= -4.9D-03, 3.3D-03, -8.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.435593 2 C pz 133 -1.435618 5 C pz
42 1.367025 2 C pz 129 1.367317 5 C pz
17 0.729381 1 C pz 75 0.731725 3 C pz
104 0.731365 4 C pz 162 0.729056 6 C pz
38 -0.577398 2 C pz 125 -0.577377 5 C pz
Vector 78 Occ=0.000000D+00 E= 6.272905D-01
MO Center= -3.9D-03, 2.9D-03, 2.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.872608 2 C s 130 31.872622 5 C s
14 -11.600893 1 C s 72 -11.621140 3 C s
101 -11.620967 4 C s 159 -11.600980 6 C s
39 -9.345317 2 C s 126 -9.345192 5 C s
10 8.333365 1 C s 68 8.331428 3 C s
Vector 79 Occ=0.000000D+00 E= 6.478224D-01
MO Center= -2.6D-03, 2.2D-03, 2.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.609164 2 C s 126 -0.609208 5 C s
86 0.595217 3 C dyz 173 0.595250 6 C dyz
26 -0.530955 1 C dxz 113 -0.531147 4 C dxz
155 0.527154 6 C s 10 -0.522642 1 C s
28 -0.284455 1 C dyz 115 -0.284068 4 C dyz
Vector 80 Occ=0.000000D+00 E= 6.509598D-01
MO Center= -4.1D-03, 2.9D-03, 1.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.894956 2 C pz 133 -3.895113 5 C pz
42 -2.292181 2 C pz 129 2.292202 5 C pz
17 -2.216431 1 C pz 75 -2.216947 3 C pz
104 2.217074 4 C pz 162 2.216552 6 C pz
13 1.087824 1 C pz 71 1.088253 3 C pz
Vector 81 Occ=0.000000D+00 E= 6.626911D-01
MO Center= -3.0D-03, 2.3D-03, -7.1D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.096876 2 C s 126 -9.097095 5 C s
74 8.069924 3 C py 161 8.079336 6 C py
43 -7.701780 2 C s 130 7.701785 5 C s
45 -6.856724 2 C py 132 -6.839242 5 C py
15 6.509451 1 C px 102 6.522434 4 C px
Vector 82 Occ=0.000000D+00 E= 6.669400D-01
MO Center= -2.2D-03, 2.0D-03, 2.3D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.789189 1 C s 68 -12.802789 3 C s
97 12.803966 4 C s 155 -12.789922 6 C s
44 -12.061545 2 C px 131 12.037632 5 C px
40 11.585484 2 C px 127 -11.576440 5 C px
69 8.414512 3 C px 156 -8.401566 6 C px
Vector 83 Occ=0.000000D+00 E= 6.852081D-01
MO Center= -6.0D-03, 3.8D-03, 1.4D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.727056 1 C s 68 -7.716247 3 C s
97 -7.721125 4 C s 155 7.731762 6 C s
40 6.265157 2 C px 127 6.266953 5 C px
11 3.184034 1 C px 98 3.178746 4 C px
41 -3.127172 2 C py 128 -3.127283 5 C py
Vector 84 Occ=0.000000D+00 E= 6.862020D-01
MO Center= -4.8D-03, 3.4D-03, -3.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.476272 2 C px 131 -19.485005 5 C px
10 18.405758 1 C s 68 -18.412270 3 C s
97 18.409265 4 C s 155 -18.402898 6 C s
16 13.103752 1 C py 103 -13.098345 4 C py
45 -9.730332 2 C py 132 9.712255 5 C py
Vector 85 Occ=0.000000D+00 E= 7.483687D-01
MO Center= -4.2D-03, 2.9D-03, 5.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.704975 1 C pz 71 -0.705792 3 C pz
100 0.705700 4 C pz 158 -0.705106 6 C pz
26 0.559106 1 C dxz 113 -0.559138 4 C dxz
86 -0.410394 3 C dyz 173 0.410287 6 C dyz
184 -0.387562 7 H pz 194 0.387613 8 H pz
Vector 86 Occ=0.000000D+00 E= 7.729846D-01
MO Center= -2.8D-03, 2.3D-03, 3.1D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.467717 2 C s 126 -17.467930 5 C s
10 -7.942538 1 C s 68 -7.928376 3 C s
97 7.928680 4 C s 155 7.942392 6 C s
73 4.305305 3 C px 160 4.293157 6 C px
16 3.993000 1 C py 103 4.005435 4 C py
Vector 87 Occ=0.000000D+00 E= 8.007634D-01
MO Center= -3.9D-03, 2.8D-03, -2.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.594455 2 C dyz 144 -0.594556 5 C dyz
42 -0.524646 2 C pz 129 -0.524957 5 C pz
184 -0.462784 7 H pz 194 -0.462791 8 H pz
204 -0.462740 9 H pz 214 -0.462812 10 H pz
13 0.405336 1 C pz 71 0.405301 3 C pz
Vector 88 Occ=0.000000D+00 E= 8.088579D-01
MO Center= -4.8D-03, 3.3D-03, 2.9D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.870907 2 C s 126 5.870874 5 C s
69 3.072023 3 C px 156 -3.068579 6 C px
12 3.034910 1 C py 99 -3.036455 4 C py
43 2.329563 2 C s 130 2.329615 5 C s
41 -2.159385 2 C py 128 2.153606 5 C py
Vector 89 Occ=0.000000D+00 E= 8.359738D-01
MO Center= -3.8D-03, 2.8D-03, 2.4D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.114305 1 C s 68 -9.106883 3 C s
97 -9.109653 4 C s 155 9.115480 6 C s
40 8.868665 2 C px 127 8.868949 5 C px
41 -4.424569 2 C py 128 -4.426762 5 C py
11 2.483747 1 C px 98 2.481622 4 C px
Vector 90 Occ=0.000000D+00 E= 8.500091D-01
MO Center= -4.1D-03, 2.9D-03, 2.8D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.124236 1 C s 68 -16.130053 3 C s
97 16.129455 4 C s 155 -16.122936 6 C s
40 10.268629 2 C px 127 -10.269757 5 C px
69 7.395747 3 C px 156 -7.393285 6 C px
12 -5.707587 1 C py 99 5.712428 4 C py
Vector 91 Occ=0.000000D+00 E= 9.469417D-01
MO Center= -4.9D-03, 3.0D-03, 3.7D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.741959 2 C px 127 -6.751251 5 C px
68 -3.947498 3 C s 97 3.945274 4 C s
10 3.897121 1 C s 155 -3.895382 6 C s
41 -3.377940 2 C py 128 3.355816 5 C py
12 2.178714 1 C py 99 -2.154665 4 C py
Vector 92 Occ=0.000000D+00 E= 9.508667D-01
MO Center= -9.9D-03, 6.1D-03, 2.6D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.003573 1 C s 68 -3.974694 3 C s
97 -3.994021 4 C s 155 3.990095 6 C s
40 2.982909 2 C px 127 2.984898 5 C px
16 2.249793 1 C py 73 -2.257369 3 C px
103 2.251564 4 C py 160 -2.255033 6 C px
Vector 93 Occ=0.000000D+00 E= 9.579012D-01
MO Center= -5.6D-03, 3.7D-03, -6.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.525022 1 C pz 71 1.523298 3 C pz
100 -1.524523 4 C pz 158 -1.525214 6 C pz
42 -0.913337 2 C pz 129 0.914574 5 C pz
57 -0.714188 2 C dyz 144 -0.713159 5 C dyz
155 0.567191 6 C s 68 -0.559921 3 C s
Vector 94 Occ=0.000000D+00 E= 9.643242D-01
MO Center= -6.1D-03, 3.9D-03, -2.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.815894 1 C py 99 -1.824606 4 C py
68 -1.693615 3 C s 97 -1.696435 4 C s
10 -1.637267 1 C s 155 -1.640238 6 C s
6 1.505267 1 C s 64 1.508010 3 C s
93 1.508342 4 C s 151 1.505360 6 C s
Vector 95 Occ=0.000000D+00 E= 9.753440D-01
MO Center= -6.1D-03, 3.7D-03, 5.2D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.227325 2 C pz 129 1.227368 5 C pz
26 -1.053529 1 C dxz 113 1.053652 4 C dxz
39 -0.983568 2 C s 126 0.982301 5 C s
86 -0.824074 3 C dyz 173 0.826050 6 C dyz
13 -0.810373 1 C pz 158 -0.811431 6 C pz
Vector 96 Occ=0.000000D+00 E= 9.809875D-01
MO Center= -1.5D-03, 1.8D-03, 6.6D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 47.657684 2 C s 126 -47.657668 5 C s
10 -31.252360 1 C s 68 -31.277494 3 C s
97 31.279606 4 C s 155 31.250218 6 C s
12 15.399466 1 C py 99 15.413440 4 C py
69 14.797532 3 C px 156 14.785560 6 C px
Vector 97 Occ=0.000000D+00 E= 1.007868D+00
MO Center= 1.8D-03, -4.8D-05, -3.5D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.263962 2 C px 127 4.264509 5 C px
10 3.680619 1 C s 68 -3.679773 3 C s
155 3.695552 6 C s 97 -3.665573 4 C s
41 -2.131054 2 C py 128 -2.130945 5 C py
70 -1.768096 3 C py 157 -1.763293 6 C py
Vector 98 Occ=0.000000D+00 E= 1.022414D+00
MO Center= -4.2D-03, 2.9D-03, 8.4D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.176989 2 C s 126 -4.177032 5 C s
10 -2.728590 1 C s 97 2.717669 4 C s
68 -2.697816 3 C s 155 2.708512 6 C s
12 1.348722 1 C py 99 1.332450 4 C py
156 1.283417 6 C px 69 1.267835 3 C px
Vector 99 Occ=0.000000D+00 E= 1.051325D+00
MO Center= -3.1D-03, 2.5D-03, 3.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.114770 3 C dyz 173 -1.115526 6 C dyz
13 1.034589 1 C pz 71 -1.039076 3 C pz
100 1.039032 4 C pz 158 -1.034583 6 C pz
26 -0.983668 1 C dxz 113 0.982318 4 C dxz
28 -0.548058 1 C dyz 115 0.548713 4 C dyz
Vector 100 Occ=0.000000D+00 E= 1.091399D+00
MO Center= -2.7D-03, 2.2D-03, -9.4D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.266046 2 C pz 129 -2.266161 5 C pz
86 -1.088961 3 C dyz 173 -1.090180 6 C dyz
57 -1.051499 2 C dyz 144 -1.051951 5 C dyz
13 -0.954516 1 C pz 71 -0.955472 3 C pz
100 0.955254 4 C pz 158 0.954756 6 C pz
Vector 101 Occ=0.000000D+00 E= 1.091584D+00
MO Center= -4.0D-03, 2.9D-03, 2.3D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.584326 2 C s 130 7.584185 5 C s
14 -3.951990 1 C s 72 -3.956050 3 C s
101 -3.957618 4 C s 159 -3.950622 6 C s
39 2.665865 2 C s 126 2.666414 5 C s
53 2.308722 2 C dxx 140 2.309616 5 C dxx
Vector 102 Occ=0.000000D+00 E= 1.130679D+00
MO Center= -3.2D-03, 2.5D-03, 2.4D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.958413 2 C s 130 6.958376 5 C s
10 -4.415777 1 C s 68 -4.419265 3 C s
97 -4.418986 4 C s 155 -4.416747 6 C s
16 2.381915 1 C py 45 -2.388103 2 C py
103 -2.382208 4 C py 132 2.386590 5 C py
Vector 103 Occ=0.000000D+00 E= 1.189728D+00
MO Center= -5.0D-03, 3.4D-03, 2.3D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.716346 1 C s 68 11.722830 3 C s
97 -11.717897 4 C s 155 -11.721350 6 C s
69 -5.877088 3 C px 156 -5.878554 6 C px
39 -5.452590 2 C s 126 5.452545 5 C s
11 4.275469 1 C px 98 4.273384 4 C px
Vector 104 Occ=0.000000D+00 E= 1.204037D+00
MO Center= -3.0D-03, 2.3D-03, 1.2D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.706376 1 C s 68 -12.707800 3 C s
97 -12.713108 4 C s 155 12.701847 6 C s
40 7.516591 2 C px 127 7.520212 5 C px
69 3.998294 3 C px 156 3.993930 6 C px
41 -3.755496 2 C py 128 -3.749213 5 C py
Vector 105 Occ=0.000000D+00 E= 1.229803D+00
MO Center= -1.1D-02, 6.4D-03, 1.2D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.903689 2 C s 126 -9.903711 5 C s
10 4.863874 1 C s 68 4.859840 3 C s
97 -4.858804 4 C s 155 -4.864917 6 C s
43 -3.463289 2 C s 130 3.463245 5 C s
157 -3.375396 6 C py 70 -3.348285 3 C py
Vector 106 Occ=0.000000D+00 E= 1.237948D+00
MO Center= 2.1D-03, -1.3D-04, 1.7D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.892874 4 C px 11 -2.868582 1 C px
27 2.824593 1 C dyy 114 2.830893 4 C dyy
6 2.683996 1 C s 64 -2.687420 3 C s
93 2.687183 4 C s 151 -2.684005 6 C s
70 2.627587 3 C py 157 -2.599085 6 C py
Vector 107 Occ=0.000000D+00 E= 1.251147D+00
MO Center= -5.2D-03, 3.5D-03, 4.2D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.241718 2 C s 130 5.241615 5 C s
39 4.653091 2 C s 126 4.653368 5 C s
16 2.994632 1 C py 103 -2.994573 4 C py
73 2.687433 3 C px 160 -2.687416 6 C px
10 -2.343241 1 C s 155 -2.338446 6 C s
Vector 108 Occ=0.000000D+00 E= 1.265300D+00
MO Center= -3.7D-03, 2.6D-03, -1.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.244782 3 C dxz 171 -1.244228 6 C dxz
28 1.219758 1 C dyz 115 -1.220890 4 C dyz
57 -0.716832 2 C dyz 144 0.715344 5 C dyz
184 -0.657441 7 H pz 194 -0.657457 8 H pz
204 -0.657723 9 H pz 214 -0.657758 10 H pz
Vector 109 Occ=0.000000D+00 E= 1.274060D+00
MO Center= -4.0D-03, 2.9D-03, 6.8D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.498270 2 C dyz 144 1.498491 5 C dyz
26 -1.261213 1 C dxz 113 -1.261563 4 C dxz
86 -1.040374 3 C dyz 173 -1.038293 6 C dyz
55 0.747361 2 C dxz 142 0.748397 5 C dxz
84 0.716405 3 C dxz 171 0.717135 6 C dxz
Vector 110 Occ=0.000000D+00 E= 1.303248D+00
MO Center= -1.5D-02, 8.6D-03, 5.7D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.292296 2 C s 126 -6.291679 5 C s
11 -3.491845 1 C px 98 -3.417138 4 C px
43 -3.101675 2 C s 130 3.101352 5 C s
157 -3.083029 6 C py 70 -3.023998 3 C py
41 2.489800 2 C py 128 2.404982 5 C py
Vector 111 Occ=0.000000D+00 E= 1.304109D+00
MO Center= -2.3D-03, 1.8D-03, 1.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.595459 2 C px 127 3.603507 5 C px
10 2.517684 1 C s 155 2.524587 6 C s
68 -2.490690 3 C s 97 -2.495201 4 C s
11 2.305713 1 C px 98 2.305602 4 C px
83 1.880648 3 C dxy 170 -1.879403 6 C dxy
Vector 112 Occ=0.000000D+00 E= 1.306121D+00
MO Center= -3.9D-03, 2.9D-03, -1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.976899 1 C dyz 115 -1.977259 4 C dyz
86 -1.477617 3 C dyz 173 1.477820 6 C dyz
84 -1.366251 3 C dxz 171 1.364655 6 C dxz
184 -0.629068 7 H pz 194 0.630244 8 H pz
204 -0.629679 9 H pz 214 0.629794 10 H pz
Vector 113 Occ=0.000000D+00 E= 1.310088D+00
MO Center= 7.6D-03, -2.8D-03, 1.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 17.893126 2 C px 127 -17.887064 5 C px
10 9.914223 1 C s 68 -9.891429 3 C s
97 9.888807 4 C s 155 -9.916021 6 C s
41 -8.923733 2 C py 128 8.934597 5 C py
98 -8.118405 4 C px 11 8.077440 1 C px
Vector 114 Occ=0.000000D+00 E= 1.349550D+00
MO Center= -4.3D-03, 3.0D-03, 4.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.744018 2 C dxz 142 2.744546 5 C dxz
84 1.592246 3 C dxz 171 1.593535 6 C dxz
26 1.438328 1 C dxz 113 1.437624 4 C dxz
57 -1.369916 2 C dyz 144 -1.369097 5 C dyz
28 -0.912272 1 C dyz 115 -0.910937 4 C dyz
Vector 115 Occ=0.000000D+00 E= 1.357548D+00
MO Center= -5.6D-03, 3.6D-03, 3.3D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.252958 2 C s 130 -16.253122 5 C s
39 15.942615 2 C s 126 15.942451 5 C s
10 -9.485740 1 C s 68 -9.491967 3 C s
97 -9.478677 4 C s 155 -9.498403 6 C s
14 7.425989 1 C s 72 7.435830 3 C s
Vector 116 Occ=0.000000D+00 E= 1.369434D+00
MO Center= -4.0D-03, 2.9D-03, 3.0D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 27.662315 1 C s 68 -27.657912 3 C s
97 27.662171 4 C s 155 -27.657817 6 C s
40 14.284801 2 C px 127 -14.281300 5 C px
69 9.798057 3 C px 156 -9.802046 6 C px
12 -8.331318 1 C py 99 8.328669 4 C py
Vector 117 Occ=0.000000D+00 E= 1.438532D+00
MO Center= -5.3D-03, 3.5D-03, 1.2D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.384452 2 C s 126 9.383329 5 C s
69 2.573995 3 C px 156 -2.576608 6 C px
177 -1.988098 7 H s 187 -1.988617 8 H s
197 -1.988662 9 H s 207 -1.988039 10 H s
11 -1.930264 1 C px 98 1.926847 4 C px
Vector 118 Occ=0.000000D+00 E= 1.459958D+00
MO Center= -3.9D-03, 2.8D-03, 1.8D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.178677 2 C s 126 -12.178452 5 C s
12 5.207594 1 C py 99 5.214237 4 C py
69 4.554289 3 C px 156 4.549737 6 C px
43 -3.512404 2 C s 130 3.512504 5 C s
177 -3.507533 7 H s 187 -3.510026 8 H s
Vector 119 Occ=0.000000D+00 E= 1.489552D+00
MO Center= -4.4D-03, 3.1D-03, -8.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 35.442545 2 C s 126 -35.442852 5 C s
10 -22.341679 1 C s 68 -22.356042 3 C s
97 22.355749 4 C s 155 22.341769 6 C s
69 6.657539 3 C px 156 6.660174 6 C px
35 -6.552148 2 C s 122 6.552099 5 C s
Vector 120 Occ=0.000000D+00 E= 1.500631D+00
MO Center= -4.3D-03, 3.0D-03, 1.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.466824 1 C dyz 115 2.465274 4 C dyz
84 2.187539 3 C dxz 171 2.189268 6 C dxz
46 -1.844937 2 C pz 133 1.844943 5 C pz
42 1.659435 2 C pz 129 -1.659505 5 C pz
57 -1.494793 2 C dyz 144 -1.496428 5 C dyz
Vector 121 Occ=0.000000D+00 E= 1.525369D+00
MO Center= -5.3D-03, 3.3D-03, 2.0D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.648190 1 C s 68 -4.649183 3 C s
97 -4.645013 4 C s 155 4.652473 6 C s
177 -2.538321 7 H s 187 2.536818 8 H s
197 2.537624 9 H s 207 -2.538470 10 H s
16 1.896807 1 C py 103 1.894925 4 C py
Vector 122 Occ=0.000000D+00 E= 1.544697D+00
MO Center= -4.3D-03, 3.1D-03, 1.2D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.513506 2 C px 127 6.513170 5 C px
68 -4.417898 3 C s 155 4.411477 6 C s
10 4.377953 1 C s 97 -4.386047 4 C s
41 -3.262775 2 C py 128 -3.260703 5 C py
27 2.678430 1 C dyy 114 -2.674652 4 C dyy
Vector 123 Occ=0.000000D+00 E= 1.546580D+00
MO Center= -2.6D-02, 1.4D-02, 3.6D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.998270 2 C s 126 -12.998729 5 C s
10 -11.167720 1 C s 155 11.153566 6 C s
68 -11.040114 3 C s 97 11.055043 4 C s
41 -6.145650 2 C py 128 -6.069591 5 C py
99 5.303296 4 C py 12 5.196102 1 C py
Vector 124 Occ=0.000000D+00 E= 1.549607D+00
MO Center= 1.8D-02, -8.2D-03, 3.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.657148 2 C px 131 -14.615324 5 C px
103 -9.953915 4 C py 16 9.869157 1 C py
132 7.346072 5 C py 45 -7.262089 2 C py
74 -7.265820 3 C py 161 7.147172 6 C py
73 -6.990084 3 C px 160 6.972122 6 C px
Vector 125 Occ=0.000000D+00 E= 1.553411D+00
MO Center= -2.8D-03, 2.3D-03, -3.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.330794 2 C dxz 142 -3.332096 5 C dxz
84 2.464960 3 C dxz 171 -2.460244 6 C dxz
26 1.999123 1 C dxz 113 -2.000687 4 C dxz
57 -1.663985 2 C dyz 144 1.660956 5 C dyz
28 -1.574923 1 C dyz 115 1.579002 4 C dyz
Vector 126 Occ=0.000000D+00 E= 1.632174D+00
MO Center= -4.7D-02, 2.4D-02, 1.2D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.976977 2 C s 126 -19.977662 5 C s
68 -12.051311 3 C s 97 12.052284 4 C s
10 -11.985426 1 C s 155 11.986086 6 C s
12 5.631103 1 C py 69 5.591139 3 C px
99 5.614306 4 C py 156 5.590478 6 C px
Vector 127 Occ=0.000000D+00 E= 1.646048D+00
MO Center= 3.9D-02, -1.9D-02, 5.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -3.438704 3 C dxy 170 -3.346863 6 C dxy
40 3.157437 2 C px 127 -3.108153 5 C px
10 2.129477 1 C s 155 -2.116661 6 C s
44 2.093502 2 C px 131 -2.075218 5 C px
97 1.806400 4 C s 114 1.804434 4 C dyy
Vector 128 Occ=0.000000D+00 E= 1.646943D+00
MO Center= -3.9D-03, 2.9D-03, 1.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.599221 2 C s 130 11.599005 5 C s
14 -3.774290 1 C s 72 -3.784422 3 C s
101 -3.781383 4 C s 159 -3.777757 6 C s
10 3.430253 1 C s 68 3.435895 3 C s
97 3.426443 4 C s 155 3.434808 6 C s
Vector 129 Occ=0.000000D+00 E= 1.805570D+00
MO Center= -3.6D-03, 2.7D-03, 1.0D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.065751 7 H s 186 -3.068237 8 H s
196 -3.068239 9 H s 206 -3.065426 10 H s
27 2.888367 1 C dyy 114 2.889765 4 C dyy
43 -2.392411 2 C s 82 2.400044 3 C dxx
130 -2.392475 5 C s 169 2.399851 6 C dxx
Vector 130 Occ=0.000000D+00 E= 1.829955D+00
MO Center= -3.9D-03, 3.0D-03, 2.6D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.681479 1 C dxy 112 3.681576 4 C dxy
176 -3.624286 7 H s 186 3.625755 8 H s
196 3.626061 9 H s 206 -3.623946 10 H s
10 3.355776 1 C s 40 3.356766 2 C px
68 -3.354199 3 C s 97 -3.356137 4 C s
Vector 131 Occ=0.000000D+00 E= 1.882640D+00
MO Center= -4.4D-03, 2.9D-03, 2.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.793363 1 C s 68 -7.799367 3 C s
97 7.798560 4 C s 155 -7.792558 6 C s
40 7.517319 2 C px 127 -7.519036 5 C px
69 4.501698 3 C px 156 -4.497898 6 C px
41 -3.754408 2 C py 128 3.748898 5 C py
Vector 132 Occ=0.000000D+00 E= 2.079683D+00
MO Center= -3.7D-03, 2.8D-03, 3.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.087101 2 C dxx 140 4.087713 5 C dxx
54 -3.668318 2 C dxy 141 -3.667154 5 C dxy
43 3.512182 2 C s 130 3.512230 5 C s
6 -2.478736 1 C s 64 -2.476736 3 C s
93 -2.476895 4 C s 151 -2.478276 6 C s
Vector 133 Occ=0.000000D+00 E= 2.231675D+00
MO Center= -9.0D-03, 5.3D-03, 3.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.902468 1 C s 151 -6.902400 6 C s
64 6.846163 3 C s 93 -6.846374 4 C s
27 6.694251 1 C dyy 169 -6.717700 6 C dxx
82 6.627587 3 C dxx 114 -6.609375 4 C dyy
176 -5.863870 7 H s 206 5.863991 10 H s
Vector 134 Occ=0.000000D+00 E= 2.270149D+00
MO Center= 4.3D-04, 6.6D-04, 8.2D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 11.036179 8 H s 196 -11.035995 9 H s
82 -10.960091 3 C dxx 176 -10.977246 7 H s
206 10.977273 10 H s 169 -10.894023 6 C dxx
114 10.423929 4 C dyy 27 10.358629 1 C dyy
25 -7.495386 1 C dxy 112 -7.525713 4 C dxy
Vector 135 Occ=0.000000D+00 E= 2.524507D+00
MO Center= -3.3D-03, 2.5D-03, 2.8D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.326200 2 C s 126 -15.326044 5 C s
10 -10.288458 1 C s 68 -10.310247 3 C s
97 10.310732 4 C s 155 10.287807 6 C s
176 -7.118234 7 H s 186 -7.141595 8 H s
196 7.141494 9 H s 206 7.117985 10 H s
Vector 136 Occ=0.000000D+00 E= 2.630004D+00
MO Center= -4.1D-03, 2.9D-03, 1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.630292 2 C pz 125 0.630246 5 C pz
9 0.623195 1 C pz 67 0.623382 3 C pz
96 0.623389 4 C pz 154 0.623233 6 C pz
34 -0.539341 2 C pz 121 -0.539352 5 C pz
5 -0.532981 1 C pz 63 -0.533169 3 C pz
Vector 137 Occ=0.000000D+00 E= 2.713160D+00
MO Center= -5.1D-03, 3.4D-03, 2.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.094503 7 H s 186 -2.094070 8 H s
196 -2.094211 9 H s 206 2.094769 10 H s
10 1.624258 1 C s 68 -1.625057 3 C s
97 -1.623050 4 C s 155 1.627450 6 C s
69 1.466727 3 C px 156 1.468436 6 C px
Vector 138 Occ=0.000000D+00 E= 2.722078D+00
MO Center= -4.2D-03, 3.0D-03, 2.2D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.679978 2 C pz 125 -0.679889 5 C pz
9 0.640326 1 C pz 67 0.640359 3 C pz
96 -0.640239 4 C pz 154 -0.640403 6 C pz
34 -0.565316 2 C pz 121 0.565267 5 C pz
5 -0.523649 1 C pz 63 -0.523690 3 C pz
Vector 139 Occ=0.000000D+00 E= 2.754322D+00
MO Center= -2.6D-03, 2.2D-03, 2.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.993564 2 C pz 125 0.993615 5 C pz
34 -0.749151 2 C pz 121 -0.749180 5 C pz
42 -0.514662 2 C pz 129 -0.514565 5 C pz
9 -0.488217 1 C pz 67 -0.489670 3 C pz
96 -0.489638 4 C pz 154 -0.488193 6 C pz
Vector 140 Occ=0.000000D+00 E= 2.807807D+00
MO Center= -5.6D-03, 3.7D-03, 1.6D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.856842 1 C pz 67 -0.855659 3 C pz
96 -0.855741 4 C pz 154 0.856788 6 C pz
5 -0.629054 1 C pz 63 0.628255 3 C pz
92 0.628303 4 C pz 150 -0.629000 6 C pz
55 0.620328 2 C dxz 142 0.620715 5 C dxz
Vector 141 Occ=0.000000D+00 E= 2.809612D+00
MO Center= -3.1D-03, 2.4D-03, 2.2D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.017238 2 C s 126 2.017701 5 C s
176 -1.748965 7 H s 186 -1.752129 8 H s
196 -1.751832 9 H s 206 -1.749697 10 H s
43 -1.685175 2 C s 130 -1.685121 5 C s
12 1.314034 1 C py 99 -1.316096 4 C py
Vector 142 Occ=0.000000D+00 E= 2.996895D+00
MO Center= -1.1D-02, 6.6D-03, 1.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.580298 1 C s 155 1.579239 6 C s
68 -1.547096 3 C s 97 -1.548124 4 C s
83 -0.998341 3 C dxy 170 0.994756 6 C dxy
25 0.886313 1 C dxy 112 -0.886084 4 C dxy
24 -0.697622 1 C dxx 111 0.693467 4 C dxx
Vector 143 Occ=0.000000D+00 E= 3.020101D+00
MO Center= 2.9D-03, -5.6D-04, 1.1D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.077913 2 C s 126 6.077642 5 C s
10 -2.847117 1 C s 68 -2.859269 3 C s
97 -2.859364 4 C s 155 -2.846553 6 C s
12 2.490721 1 C py 69 2.500608 3 C px
99 -2.496846 4 C py 156 -2.497405 6 C px
Vector 144 Occ=0.000000D+00 E= 3.124717D+00
MO Center= -4.5D-03, 3.1D-03, 2.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675281 2 C dxz 142 -1.675427 5 C dxz
84 1.186597 3 C dxz 171 -1.186045 6 C dxz
9 1.128761 1 C pz 67 -1.128006 3 C pz
96 1.128147 4 C pz 154 -1.128962 6 C pz
28 -0.965798 1 C dyz 115 0.966836 4 C dyz
Vector 145 Occ=0.000000D+00 E= 3.129283D+00
MO Center= -4.1D-04, 1.1D-03, 1.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.830159 3 C dxz 165 0.827947 6 C dxz
109 -0.738105 4 C dyz 22 -0.733749 1 C dyz
39 -0.547644 2 C s 55 0.549645 2 C dxz
126 0.547149 5 C s 142 0.548565 5 C dxz
49 -0.443650 2 C dxz 136 -0.445280 5 C dxz
Vector 146 Occ=0.000000D+00 E= 3.146007D+00
MO Center= -4.8D-03, 3.2D-03, 1.4D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.086306 2 C s 130 4.086403 5 C s
54 1.839619 2 C dxy 141 1.837201 5 C dxy
14 -1.688184 1 C s 72 -1.687011 3 C s
101 -1.690709 4 C s 159 -1.684239 6 C s
176 -1.641458 7 H s 186 -1.638783 8 H s
Vector 147 Occ=0.000000D+00 E= 3.164340D+00
MO Center= 1.4D-03, 2.1D-04, 3.7D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.863851 7 H s 186 1.862060 8 H s
196 1.861518 9 H s 206 1.863594 10 H s
35 1.602493 2 C s 43 1.608625 2 C s
122 1.602243 5 C s 130 1.608603 5 C s
53 1.501377 2 C dxx 140 1.503639 5 C dxx
Vector 148 Occ=0.000000D+00 E= 3.165372D+00
MO Center= -3.3D-03, 2.5D-03, 1.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.264046 2 C pz 125 -1.264005 5 C pz
28 0.868607 1 C dyz 115 0.871335 4 C dyz
84 0.849764 3 C dxz 171 0.847424 6 C dxz
34 -0.768476 2 C pz 121 0.768452 5 C pz
9 -0.656586 1 C pz 67 -0.659606 3 C pz
Vector 149 Occ=0.000000D+00 E= 3.190259D+00
MO Center= 6.5D-03, -2.4D-03, 1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.708626 4 C dyz 22 0.702721 1 C dyz
80 0.693393 3 C dyz 138 -0.682218 5 C dyz
51 0.678366 2 C dyz 167 -0.678079 6 C dyz
115 0.464177 4 C dyz 28 -0.457324 1 C dyz
165 -0.369405 6 C dxz 78 0.365170 3 C dxz
Vector 150 Occ=0.000000D+00 E= 3.211557D+00
MO Center= -1.0D-02, 6.0D-03, 1.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.197652 1 C s 68 -1.199783 3 C s
97 -1.198776 4 C s 155 1.198055 6 C s
36 0.943343 2 C px 123 0.940510 5 C px
69 0.805503 3 C px 156 0.799700 6 C px
127 0.765371 5 C px 40 0.761112 2 C px
Vector 151 Occ=0.000000D+00 E= 3.219165D+00
MO Center= -1.8D-02, 9.7D-03, 2.0D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.914852 6 C dyz 80 -0.904381 3 C dyz
55 0.855966 2 C dxz 142 0.858232 5 C dxz
20 0.742054 1 C dxz 107 0.736953 4 C dxz
39 0.550976 2 C s 126 -0.550994 5 C s
22 0.535435 1 C dyz 109 0.524773 4 C dyz
Vector 152 Occ=0.000000D+00 E= 3.226580D+00
MO Center= -1.6D-02, 8.8D-03, 7.6D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.881510 1 C s 155 -3.881029 6 C s
68 -3.769540 3 C s 97 3.769315 4 C s
176 3.125755 7 H s 206 -3.124418 10 H s
186 -3.078372 8 H s 196 3.079632 9 H s
12 -2.951110 1 C py 99 2.889690 4 C py
Vector 153 Occ=0.000000D+00 E= 3.255509D+00
MO Center= 6.6D-03, -2.4D-03, 2.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 26.383380 2 C s 126 -26.383085 5 C s
10 -14.845361 1 C s 68 -14.904102 3 C s
97 14.904099 4 C s 155 14.845151 6 C s
69 8.354014 3 C px 156 8.319522 6 C px
12 8.099013 1 C py 99 8.131805 4 C py
Vector 154 Occ=0.000000D+00 E= 3.269394D+00
MO Center= -4.9D-03, 3.3D-03, 2.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.784204 1 C dxz 107 -0.782841 4 C dxz
84 -0.706764 3 C dxz 171 0.705173 6 C dxz
49 -0.692398 2 C dxz 136 0.692660 5 C dxz
78 0.652702 3 C dxz 165 -0.653303 6 C dxz
55 0.623899 2 C dxz 142 -0.623703 5 C dxz
Vector 155 Occ=0.000000D+00 E= 3.342653D+00
MO Center= -1.2D-02, 6.9D-03, 2.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.628450 1 C s 64 1.623132 3 C s
93 1.623191 4 C s 151 1.628931 6 C s
53 -1.138070 2 C dxx 140 -1.140805 5 C dxx
10 -1.050285 1 C s 155 -1.052881 6 C s
68 -1.035829 3 C s 97 -1.036162 4 C s
Vector 156 Occ=0.000000D+00 E= 3.383240D+00
MO Center= -8.5D-04, 1.3D-03, 1.7D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.992927 2 C px 127 3.992707 5 C px
10 3.853441 1 C s 68 -3.849982 3 C s
97 -3.852394 4 C s 155 3.853556 6 C s
41 -1.991392 2 C py 128 -1.992879 5 C py
11 1.761759 1 C px 98 1.761565 4 C px
Vector 157 Occ=0.000000D+00 E= 3.392542D+00
MO Center= -5.5D-03, 3.6D-03, -1.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.094341 2 C dyz 138 1.094935 5 C dyz
57 -0.862721 2 C dyz 144 -0.863446 5 C dyz
49 0.546633 2 C dxz 136 0.545733 5 C dxz
28 -0.524592 1 C dyz 84 -0.520597 3 C dxz
115 -0.522185 4 C dyz 171 -0.522496 6 C dxz
Vector 158 Occ=0.000000D+00 E= 3.399401D+00
MO Center= 2.7D-03, -4.9D-04, 2.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.758004 3 C s 155 3.750270 6 C s
10 3.702167 1 C s 97 -3.709862 4 C s
40 3.236620 2 C px 127 3.237283 5 C px
41 -1.618038 2 C py 128 -1.616880 5 C py
69 1.533729 3 C px 156 1.532114 6 C px
Vector 159 Occ=0.000000D+00 E= 3.402025D+00
MO Center= -7.1D-03, 4.6D-03, 5.3D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.069848 1 C s 68 10.030426 3 C s
97 -10.044083 4 C s 155 -10.055939 6 C s
39 -6.668170 2 C s 126 6.668152 5 C s
12 -4.690441 1 C py 99 -4.679797 4 C py
69 -4.090286 3 C px 156 -4.103141 6 C px
Vector 160 Occ=0.000000D+00 E= 3.412281D+00
MO Center= -3.9D-03, 2.7D-03, 2.0D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.290115 1 C s 68 -6.297998 3 C s
97 6.297723 4 C s 155 -6.289958 6 C s
12 -3.099082 1 C py 69 3.097338 3 C px
99 3.103257 4 C py 156 -3.095559 6 C px
40 2.710956 2 C px 127 -2.711326 5 C px
Vector 161 Occ=0.000000D+00 E= 3.423350D+00
MO Center= -3.8D-03, 2.7D-03, 1.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.840269 1 C dxz 107 -0.840464 4 C dxz
80 0.697331 3 C dyz 167 -0.697861 6 C dyz
51 -0.680499 2 C dyz 138 0.681656 5 C dyz
42 0.568350 2 C pz 129 0.568251 5 C pz
26 -0.550357 1 C dxz 113 0.552164 4 C dxz
Vector 162 Occ=0.000000D+00 E= 3.462154D+00
MO Center= -2.4D-03, 2.1D-03, 2.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.832309 2 C dyz 138 -0.831079 5 C dyz
84 0.802916 3 C dxz 171 -0.802186 6 C dxz
78 -0.715575 3 C dxz 165 0.714969 6 C dxz
28 0.689931 1 C dyz 115 -0.690215 4 C dyz
57 -0.655765 2 C dyz 144 0.653813 5 C dyz
Vector 163 Occ=0.000000D+00 E= 3.480184D+00
MO Center= -3.9D-03, 2.9D-03, 3.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.813443 1 C s 68 -6.839144 3 C s
97 6.838751 4 C s 155 -6.813363 6 C s
12 -3.854755 1 C py 99 3.863169 4 C py
69 3.677847 3 C px 156 -3.670540 6 C px
40 3.344743 2 C px 127 -3.346055 5 C px
Vector 164 Occ=0.000000D+00 E= 3.501927D+00
MO Center= -1.9D-01, 9.7D-02, -9.3D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.005466 1 C dyz 22 0.941325 1 C dyz
115 0.934671 4 C dyz 173 -0.923454 6 C dyz
167 0.911747 6 C dyz 109 -0.857904 4 C dyz
86 0.683760 3 C dyz 84 0.655036 3 C dxz
80 -0.648431 3 C dyz 78 -0.585594 3 C dxz
Vector 165 Occ=0.000000D+00 E= 3.503608D+00
MO Center= 1.9D-01, -9.2D-02, 2.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.050534 3 C dyz 107 0.997065 4 C dxz
86 -0.966225 3 C dyz 113 -0.922653 4 C dxz
20 0.912025 1 C dxz 26 -0.843508 1 C dxz
167 0.831373 6 C dyz 173 -0.740672 6 C dyz
42 0.429400 2 C pz 129 -0.429233 5 C pz
Vector 166 Occ=0.000000D+00 E= 3.528341D+00
MO Center= -7.2D-03, 4.4D-03, 3.1D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.434792 2 C s 126 -14.434994 5 C s
10 -12.245165 1 C s 68 -12.189264 3 C s
97 12.189248 4 C s 155 12.245573 6 C s
12 4.618749 1 C py 99 4.618801 4 C py
69 4.534670 3 C px 156 4.556899 6 C px
Vector 167 Occ=0.000000D+00 E= 3.559621D+00
MO Center= -1.4D-03, 1.6D-03, 5.3D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.432724 5 C px 40 5.405352 2 C px
25 -4.532643 1 C dxy 112 -4.535016 4 C dxy
68 -4.459012 3 C s 97 4.459331 4 C s
169 -4.396617 6 C dxx 82 -4.366179 3 C dxx
10 4.283498 1 C s 155 -4.283249 6 C s
Vector 168 Occ=0.000000D+00 E= 3.581099D+00
MO Center= -5.2D-03, 3.5D-03, 2.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.041170 2 C s 126 4.038115 5 C s
43 -2.511501 2 C s 130 -2.511618 5 C s
10 -1.906154 1 C s 68 -1.906233 3 C s
97 -1.903639 4 C s 155 -1.904511 6 C s
35 -1.664637 2 C s 122 -1.664467 5 C s
Vector 169 Occ=0.000000D+00 E= 3.618747D+00
MO Center= -1.2D-03, 1.5D-03, 1.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.474132 1 C dyz 115 1.477067 4 C dyz
84 1.445182 3 C dxz 171 1.440805 6 C dxz
42 1.373380 2 C pz 129 -1.373357 5 C pz
57 -1.013632 2 C dyz 144 -1.010180 5 C dyz
13 -0.942496 1 C pz 71 -0.945537 3 C pz
Vector 170 Occ=0.000000D+00 E= 3.632595D+00
MO Center= -5.8D-03, 3.8D-03, 3.3D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.471755 2 C dxz 142 1.471942 5 C dxz
49 -1.178027 2 C dxz 136 -1.178175 5 C dxz
57 -0.735252 2 C dyz 144 -0.734343 5 C dyz
26 0.624863 1 C dxz 113 0.622882 4 C dxz
51 0.588371 2 C dyz 138 0.587829 5 C dyz
Vector 171 Occ=0.000000D+00 E= 3.662329D+00
MO Center= -3.5D-03, 2.6D-03, 2.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.745068 2 C s 126 -6.745595 5 C s
27 -3.896773 1 C dyy 114 3.906091 4 C dyy
82 -3.490455 3 C dxx 169 3.481186 6 C dxx
6 -3.383855 1 C s 64 -3.393411 3 C s
93 3.393629 4 C s 151 3.383851 6 C s
Vector 172 Occ=0.000000D+00 E= 3.693549D+00
MO Center= -5.8D-03, 3.7D-03, 3.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.004697 2 C dxz 142 -2.003323 5 C dxz
49 -1.154522 2 C dxz 136 1.153811 5 C dxz
57 -0.998793 2 C dyz 144 1.001257 5 C dyz
26 0.982299 1 C dxz 113 -0.981107 4 C dxz
171 -0.889652 6 C dxz 84 0.884428 3 C dxz
Vector 173 Occ=0.000000D+00 E= 3.706547D+00
MO Center= -3.8D-03, 3.1D-03, 2.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.326976 2 C s 130 5.327316 5 C s
53 4.053445 2 C dxx 140 4.053861 5 C dxx
54 -3.600274 2 C dxy 141 -3.598898 5 C dxy
6 -2.846751 1 C s 64 -2.842641 3 C s
93 -2.841392 4 C s 151 -2.845078 6 C s
Vector 174 Occ=0.000000D+00 E= 3.718443D+00
MO Center= 6.8D-04, 2.9D-04, 2.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.510197 2 C s 126 -11.509162 5 C s
10 -7.399926 1 C s 68 -7.424496 3 C s
97 7.426163 4 C s 155 7.398667 6 C s
82 5.631557 3 C dxx 169 -5.594193 6 C dxx
186 -5.152058 8 H s 196 5.154825 9 H s
Vector 175 Occ=0.000000D+00 E= 3.739058D+00
MO Center= -4.6D-03, 3.3D-03, 1.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.991047 1 C dxy 112 -1.991425 4 C dxy
186 -1.866821 8 H s 82 1.851161 3 C dxx
176 1.855651 7 H s 196 -1.858240 9 H s
206 1.859876 10 H s 169 -1.844451 6 C dxx
54 1.731042 2 C dxy 141 -1.727744 5 C dxy
Vector 176 Occ=0.000000D+00 E= 3.760520D+00
MO Center= -6.3D-03, 3.8D-03, 2.7D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.062713 1 C s 68 -8.038941 3 C s
97 8.039762 4 C s 155 -8.063263 6 C s
27 -5.442912 1 C dyy 114 -5.422771 4 C dyy
82 5.367782 3 C dxx 169 5.394292 6 C dxx
176 4.738214 7 H s 186 -4.716895 8 H s
Vector 177 Occ=0.000000D+00 E= 3.899724D+00
MO Center= -5.1D-03, 3.4D-03, 1.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.382729 2 C s 126 -6.382534 5 C s
54 -4.946220 2 C dxy 141 4.944359 5 C dxy
83 4.483564 3 C dxy 170 -4.487275 6 C dxy
53 4.359172 2 C dxx 140 -4.360394 5 C dxx
176 -3.869792 7 H s 186 -3.864153 8 H s
Vector 178 Occ=0.000000D+00 E= 3.944454D+00
MO Center= -4.4D-03, 2.8D-03, 2.5D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.646700 2 C s 126 -0.646692 5 C s
181 -0.568871 7 H pz 191 0.568903 8 H pz
201 0.568874 9 H pz 211 -0.569084 10 H pz
84 0.472295 3 C dxz 171 0.474198 6 C dxz
184 0.462683 7 H pz 194 -0.463089 8 H pz
Vector 179 Occ=0.000000D+00 E= 3.966515D+00
MO Center= -5.7D-03, 3.5D-03, 2.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.573720 7 H pz 191 0.573295 8 H pz
201 0.573230 9 H pz 211 0.573974 10 H pz
184 -0.507080 7 H pz 194 -0.507730 8 H pz
204 -0.507906 9 H pz 214 -0.507434 10 H pz
22 -0.482131 1 C dyz 28 0.481674 1 C dyz
Vector 180 Occ=0.000000D+00 E= 3.969680D+00
MO Center= -2.4D-03, 2.2D-03, 7.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -5.475123 7 H s 186 5.482470 8 H s
196 -5.483413 9 H s 206 5.473888 10 H s
27 5.427610 1 C dyy 114 5.435396 4 C dyy
82 -4.770613 3 C dxx 169 -4.763264 6 C dxx
6 3.731397 1 C s 64 -3.738048 3 C s
Vector 181 Occ=0.000000D+00 E= 3.982995D+00
MO Center= -1.7D-02, 9.7D-03, 3.9D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.615520 3 C dxz 171 -0.617859 6 C dxz
181 -0.580975 7 H pz 211 0.580423 10 H pz
191 0.575980 8 H pz 201 -0.576398 9 H pz
28 -0.554789 1 C dyz 115 0.553262 4 C dyz
184 0.539911 7 H pz 214 -0.539468 10 H pz
Vector 182 Occ=0.000000D+00 E= 3.984753D+00
MO Center= -4.6D-03, 3.1D-03, 2.7D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.348496 1 C s 68 -4.345241 3 C s
97 -4.346095 4 C s 155 4.347480 6 C s
40 2.706102 2 C px 127 2.706443 5 C px
41 -1.350501 2 C py 128 -1.350080 5 C py
11 1.297432 1 C px 98 1.297110 4 C px
Vector 183 Occ=0.000000D+00 E= 4.007890D+00
MO Center= 8.9D-03, -3.4D-03, 3.5D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.611456 8 H pz 201 -0.611472 9 H pz
181 0.607499 7 H pz 211 -0.607294 10 H pz
194 -0.566294 8 H pz 204 0.566290 9 H pz
184 -0.562532 7 H pz 214 0.562339 10 H pz
13 0.432568 1 C pz 71 0.434081 3 C pz
Vector 184 Occ=0.000000D+00 E= 4.032701D+00
MO Center= -2.0D-02, 1.1D-02, 9.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.660580 7 H s 206 3.661757 10 H s
186 3.602480 8 H s 196 3.601061 9 H s
27 -2.867059 1 C dyy 169 -2.849286 6 C dxx
82 -2.819465 3 C dxx 114 -2.833546 4 C dyy
39 -2.742082 2 C s 126 -2.741694 5 C s
Vector 185 Occ=0.000000D+00 E= 4.046299D+00
MO Center= 1.1D-02, -4.6D-03, 1.9D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -2.737340 8 H s 196 -2.738386 9 H s
176 2.650213 7 H s 206 2.649540 10 H s
65 1.565198 3 C px 152 1.528349 6 C px
95 -1.502390 4 C py 114 1.507173 4 C dyy
8 -1.463369 1 C py 27 -1.440067 1 C dyy
Vector 186 Occ=0.000000D+00 E= 4.088078D+00
MO Center= -3.4D-03, 2.5D-03, 2.9D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.490676 1 C s 68 2.494441 3 C s
97 2.493376 4 C s 155 2.491942 6 C s
39 -2.057239 2 C s 126 -2.057625 5 C s
43 2.044101 2 C s 130 2.044132 5 C s
53 1.580218 2 C dxx 140 1.579719 5 C dxx
Vector 187 Occ=0.000000D+00 E= 4.183069D+00
MO Center= -6.3D-03, 4.1D-03, 2.9D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.910009 3 C py 157 1.912773 6 C py
11 1.450692 1 C px 54 -1.453182 2 C dxy
98 1.445253 4 C px 141 1.451735 5 C dxy
53 1.365742 2 C dxx 140 -1.366588 5 C dxx
12 1.253381 1 C py 99 1.256013 4 C py
Vector 188 Occ=0.000000D+00 E= 4.194530D+00
MO Center= -5.9D-03, 3.8D-03, 2.2D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.186311 2 C px 127 -9.185864 5 C px
10 8.412834 1 C s 68 -8.382841 3 C s
97 8.382817 4 C s 155 -8.412408 6 C s
11 4.757225 1 C px 98 -4.753670 4 C px
41 -4.583749 2 C py 128 4.584510 5 C py
Vector 189 Occ=0.000000D+00 E= 4.216036D+00
MO Center= -1.6D-03, 1.7D-03, 3.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.229082 2 C s 126 -7.228864 5 C s
82 5.407083 3 C dxx 169 -5.377350 6 C dxx
186 -5.305589 8 H s 196 5.305177 9 H s
176 -5.275688 7 H s 206 5.275994 10 H s
114 -5.202359 4 C dyy 27 5.172692 1 C dyy
Vector 190 Occ=0.000000D+00 E= 4.257786D+00
MO Center= -3.1D-03, 2.5D-03, 2.0D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.847293 3 C dxx 169 1.845180 6 C dxx
36 1.742691 2 C px 123 1.743090 5 C px
176 -1.471994 7 H s 186 1.472902 8 H s
196 1.473623 9 H s 206 -1.471104 10 H s
27 1.447736 1 C dyy 114 -1.449041 4 C dyy
Vector 191 Occ=0.000000D+00 E= 4.454135D+00
MO Center= -1.9D-02, 1.0D-02, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.191234 2 C s 126 -5.191378 5 C s
10 -3.572756 1 C s 155 3.572644 6 C s
68 -3.520829 3 C s 97 3.521106 4 C s
176 2.147662 7 H s 206 -2.147296 10 H s
186 2.123874 8 H s 196 -2.124012 9 H s
Vector 192 Occ=0.000000D+00 E= 4.505700D+00
MO Center= 1.2D-02, -5.2D-03, 1.9D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.447166 2 C px 131 -3.454404 5 C px
68 -3.079176 3 C s 97 3.079142 4 C s
10 3.036882 1 C s 155 -3.036770 6 C s
16 2.097829 1 C py 103 -2.096396 4 C py
95 -1.860944 4 C py 186 1.868646 8 H s
Vector 193 Occ=0.000000D+00 E= 4.635887D+00
MO Center= -4.7D-03, 3.2D-03, 2.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.340166 2 C s 130 4.340136 5 C s
10 1.985564 1 C s 68 1.985885 3 C s
97 1.985659 4 C s 155 1.985870 6 C s
39 -1.794908 2 C s 126 -1.794985 5 C s
176 -1.776813 7 H s 186 -1.778401 8 H s
Vector 194 Occ=0.000000D+00 E= 4.835330D+00
MO Center= -8.0D-03, 4.9D-03, 1.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.366188 2 C px 131 -3.367392 5 C px
36 -2.885755 2 C px 123 2.888453 5 C px
82 2.665833 3 C dxx 169 2.645976 6 C dxx
25 2.579040 1 C dxy 112 2.590030 4 C dxy
16 2.217939 1 C py 103 -2.215277 4 C py
Vector 195 Occ=0.000000D+00 E= 4.911220D+00
MO Center= -5.5D-03, 3.5D-03, 2.7D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.717969 1 C s 68 -2.718252 3 C s
97 -2.718411 4 C s 155 2.717945 6 C s
40 2.498255 2 C px 127 2.498975 5 C px
41 -1.247076 2 C py 82 -1.242804 3 C dxx
128 -1.246729 5 C py 169 1.245840 6 C dxx
Vector 196 Occ=0.000000D+00 E= 4.933641D+00
MO Center= -2.8D-03, 2.2D-03, 2.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.571412 2 C dxx 140 2.572050 5 C dxx
54 -2.049427 2 C dxy 141 -2.048418 5 C dxy
35 1.996634 2 C s 122 1.996889 5 C s
6 -1.637617 1 C s 64 -1.636552 3 C s
93 -1.636506 4 C s 151 -1.638542 6 C s
Vector 197 Occ=0.000000D+00 E= 4.999457D+00
MO Center= -1.9D-02, 1.1D-02, 2.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.563615 1 C dyy 114 -3.486292 4 C dyy
169 -3.054868 6 C dxx 176 -3.017328 7 H s
206 3.017354 10 H s 82 2.969149 3 C dxx
186 -2.953417 8 H s 196 2.953215 9 H s
170 -2.589189 6 C dxy 83 2.552978 3 C dxy
Vector 198 Occ=0.000000D+00 E= 5.030379D+00
MO Center= 1.3D-02, -5.7D-03, 2.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.166007 2 C px 127 -4.168224 5 C px
82 -3.796192 3 C dxx 169 -3.732979 6 C dxx
114 3.646257 4 C dyy 27 3.571834 1 C dyy
186 2.874071 8 H s 196 -2.873904 9 H s
176 -2.808420 7 H s 206 2.808469 10 H s
Vector 199 Occ=0.000000D+00 E= 5.105153D+00
MO Center= -1.4D-03, 1.6D-03, 2.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.973965 2 C dxx 140 -3.977050 5 C dxx
54 -3.911439 2 C dxy 141 3.906779 5 C dxy
6 -2.355929 1 C s 64 -2.359915 3 C s
93 2.360027 4 C s 151 2.355884 6 C s
35 2.094279 2 C s 122 -2.094293 5 C s
Vector 200 Occ=0.000000D+00 E= 8.479780D+00
MO Center= -2.1D-03, 1.9D-03, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.222689 1 C s 64 3.229747 3 C s
93 3.229708 4 C s 151 3.222759 6 C s
35 3.105981 2 C s 122 3.105968 5 C s
39 1.998641 2 C s 126 1.998647 5 C s
43 -1.880850 2 C s 130 -1.880869 5 C s
Vector 201 Occ=0.000000D+00 E= 8.706955D+00
MO Center= -4.3D-03, 3.0D-03, 1.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.540978 1 C s 64 -3.537509 3 C s
93 -3.538565 4 C s 151 3.539934 6 C s
10 2.863535 1 C s 68 -2.865422 3 C s
97 -2.865955 4 C s 155 2.862984 6 C s
21 -1.628750 1 C dyy 108 1.628230 4 C dyy
Vector 202 Occ=0.000000D+00 E= 8.715525D+00
MO Center= -6.5D-03, 4.1D-03, 2.5D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.563681 2 C s 126 -4.563684 5 C s
35 3.889070 2 C s 122 -3.889066 5 C s
6 2.300670 1 C s 64 2.293136 3 C s
93 -2.291373 4 C s 151 -2.302436 6 C s
52 -1.876945 2 C dzz 139 1.876945 5 C dzz
Vector 203 Occ=0.000000D+00 E= 8.903047D+00
MO Center= -8.0D-03, 4.9D-03, 1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.592835 1 C s 155 -4.592756 6 C s
68 -4.566843 3 C s 97 4.566898 4 C s
44 3.730437 2 C px 131 -3.730735 5 C px
6 3.062319 1 C s 64 -3.053509 3 C s
93 3.053561 4 C s 151 -3.062230 6 C s
Vector 204 Occ=0.000000D+00 E= 8.964724D+00
MO Center= 2.2D-03, -1.9D-04, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.771062 2 C s 126 -6.770922 5 C s
68 -5.165552 3 C s 97 5.165423 4 C s
10 -5.136319 1 C s 155 5.136255 6 C s
64 -2.728893 3 C s 93 2.728864 4 C s
6 -2.709327 1 C s 151 2.709197 6 C s
Vector 205 Occ=0.000000D+00 E= 9.023741D+00
MO Center= -5.8D-03, 3.8D-03, 2.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.830624 2 C s 130 5.830625 5 C s
39 -5.111591 2 C s 126 -5.111811 5 C s
35 -3.659487 2 C s 122 -3.659555 5 C s
10 2.963060 1 C s 68 2.954598 3 C s
97 2.954755 4 C s 155 2.963211 6 C s
Vector 206 Occ=0.000000D+00 E= 3.425114D+01
MO Center= -3.9D-03, 2.8D-03, 2.7D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.606376 2 C s 130 4.606392 5 C s
39 -3.975188 2 C s 126 -3.975251 5 C s
35 -3.162292 2 C s 122 -3.162281 5 C s
31 2.538036 2 C s 118 2.538035 5 C s
6 -2.426880 1 C s 64 -2.427999 3 C s
Vector 207 Occ=0.000000D+00 E= 3.478600D+01
MO Center= -4.1D-03, 2.9D-03, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.169008 1 C s 64 -3.168222 3 C s
93 -3.168276 4 C s 151 3.168921 6 C s
10 3.141062 1 C s 68 -3.140940 3 C s
97 -3.141072 4 C s 155 3.141034 6 C s
2 -2.243273 1 C s 60 2.243116 3 C s
Vector 208 Occ=0.000000D+00 E= 3.595732D+01
MO Center= -5.9D-03, 3.8D-03, 2.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.620582 2 C s 122 -3.620622 5 C s
39 3.434217 2 C s 126 -3.434326 5 C s
31 -2.477812 2 C s 118 2.477850 5 C s
10 2.368395 1 C s 68 2.362853 3 C s
97 -2.362681 4 C s 155 -2.368405 6 C s
Vector 209 Occ=0.000000D+00 E= 3.645169D+01
MO Center= -4.3D-03, 3.0D-03, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.563599 2 C s 130 -5.563571 5 C s
39 5.342381 2 C s 126 5.342427 5 C s
10 -3.654198 1 C s 68 -3.653528 3 C s
97 -3.651049 4 C s 155 -3.656850 6 C s
6 -3.223729 1 C s 64 -3.224727 3 C s
Vector 210 Occ=0.000000D+00 E= 3.649001D+01
MO Center= -3.8D-03, 2.8D-03, 1.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.693619 1 C s 68 -4.689958 3 C s
97 4.691973 4 C s 155 -4.691503 6 C s
44 3.850454 2 C px 131 -3.851194 5 C px
6 3.747522 1 C s 64 -3.747111 3 C s
93 3.748875 4 C s 151 -3.745599 6 C s
Vector 211 Occ=0.000000D+00 E= 3.720919D+01
MO Center= -2.5D-03, 2.1D-03, 2.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.700771 2 C s 126 -6.700815 5 C s
10 -4.248988 1 C s 68 -4.257235 3 C s
97 4.257028 4 C s 155 4.249255 6 C s
6 -3.735840 1 C s 64 -3.744964 3 C s
93 3.744988 4 C s 151 3.735864 6 C s
center of mass
--------------
x = -0.00774278 y = 0.00551563 z = 0.00039491
moments of inertia (a.u.)
------------------
218.545297247939 89.849755680760 0.314616674295
89.849755680760 353.765909145999 1.238238063129
0.314616674295 1.238238063129 572.291214027227
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 0.000671 0.155196 0.155196 -0.309721
1 0 1 0 -0.000364 -0.110482 -0.110482 0.220600
1 0 0 1 0.000133 -0.008047 -0.008047 0.016226
2 2 0 0 -22.586839 -114.686377 -114.686377 206.785914
2 1 1 0 -1.136864 25.543943 25.543943 -52.224749
2 1 0 1 -0.006443 0.088245 0.088245 -0.182932
2 0 2 0 -24.298200 -76.244618 -76.244618 128.191036
2 0 1 1 -0.022797 0.349319 0.349319 -0.721435
2 0 0 2 -28.465445 -14.235737 -14.235737 0.006029
Line search:
step= 1.00 grad=-1.7D-06 hess= 5.7D-07 energy= -230.886723 mode=accept
new step= 1.00 predicted energy= -230.886723
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.92288440 1.27112445 -0.00495838
2 C 6.0000 0.34609145 0.70481661 -0.00552143
3 C 6.0000 1.56160700 0.03082867 -0.00516999
4 C 6.0000 0.91494767 -1.26494876 0.00736835
5 C 6.0000 -0.35442860 -0.69889814 0.00611928
6 C 6.0000 -1.56991607 -0.02540807 0.00337750
7 H 1.0000 -1.29511755 2.28865786 -0.00440655
8 H 1.0000 2.59833528 0.34500172 -0.01474855
9 H 1.0000 1.28719053 -2.28225627 0.01836802
10 H 1.0000 -2.60680780 -0.33975558 0.00208174
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 190.4507251175
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3097209625 0.2205997367 0.0162264925
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94964E-07
Largest S eigenvalue : 8.38171E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.95D-07 1.91D-06 8.38D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1586.1
Time prior to 1st pass: 1586.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230738
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.8867231068 -4.21D+02 2.39D-07 1.87D-09 1606.4
d= 0,ls=0.0,diis 2 -230.8867231067 1.25D-10 3.49D-07 2.90D-09 1626.7
Total DFT energy = -230.886723106701
One electron energy = -686.376888909007
Coulomb energy = 299.003641650167
Exchange-Corr. energy = -33.964200965376
Nuclear repulsion energy = 190.450725117515
Numeric. integr. density = 40.000017116682
Total iterative time = 40.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.021249D+01
MO Center= -2.3D-01, 1.2D-01, -4.7D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.307380 1 C s 146 0.306827 6 C s
59 0.256941 3 C s 88 0.254404 4 C s
2 0.246264 1 C s 147 0.245822 6 C s
60 0.205801 3 C s 89 0.203770 4 C s
6 0.027189 1 C s 151 0.027118 6 C s
Vector 2 Occ=2.000000D+00 E=-1.021246D+01
MO Center= 2.2D-01, -1.0D-01, 2.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.308766 3 C s 88 0.305434 4 C s
1 -0.255870 1 C s 146 -0.255485 6 C s
60 0.247655 3 C s 89 0.244988 4 C s
2 -0.205282 1 C s 147 -0.204974 6 C s
Vector 3 Occ=2.000000D+00 E=-1.021212D+01
MO Center= -6.2D-01, 3.0D-01, -2.9D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.344908 1 C s 146 -0.345395 6 C s
2 0.276062 1 C s 147 -0.276451 6 C s
88 -0.202641 4 C s 59 0.200481 3 C s
89 -0.162173 4 C s 60 0.160442 3 C s
6 0.034060 1 C s 151 -0.034127 6 C s
Vector 4 Occ=2.000000D+00 E=-1.021211D+01
MO Center= 6.0D-01, -3.1D-01, 6.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.346966 4 C s 59 0.343384 3 C s
89 -0.277746 4 C s 60 0.274874 3 C s
1 -0.201364 1 C s 146 0.201859 6 C s
2 -0.161209 1 C s 147 0.161608 6 C s
97 -0.033196 4 C s 68 0.032931 3 C s
Vector 5 Occ=2.000000D+00 E=-1.019003D+01
MO Center= 2.8D-02, 6.8D-02, -2.4D-04, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.417525 2 C s 117 0.380623 5 C s
31 0.334810 2 C s 118 0.305279 5 C s
43 -0.050034 2 C s 130 -0.048834 5 C s
39 0.046261 2 C s 126 0.043018 5 C s
35 0.025518 2 C s
Vector 6 Occ=2.000000D+00 E=-1.018989D+01
MO Center= -3.6D-02, -6.2D-02, 8.4D-04, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.417638 5 C s 30 0.380747 2 C s
118 -0.334260 5 C s 31 0.304675 2 C s
126 -0.037158 5 C s 39 0.033031 2 C s
122 -0.033118 5 C s 35 0.030896 2 C s
Vector 7 Occ=2.000000D+00 E=-9.286296D-01
MO Center= -3.3D-03, 2.6D-03, 2.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.248228 2 C s 122 0.248223 5 C s
6 0.177539 1 C s 64 0.177768 3 C s
93 0.177766 4 C s 151 0.177536 6 C s
31 -0.094325 2 C s 118 -0.094323 5 C s
2 -0.064342 1 C s 60 -0.064431 3 C s
Vector 8 Occ=2.000000D+00 E=-8.122271D-01
MO Center= -4.2D-03, 3.0D-03, 2.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239854 1 C s 64 -0.239805 3 C s
93 -0.239803 4 C s 151 0.239849 6 C s
36 -0.103323 2 C px 123 -0.103295 5 C px
10 0.089262 1 C s 68 -0.089290 3 C s
97 -0.089281 4 C s 155 0.089273 6 C s
Vector 9 Occ=2.000000D+00 E=-6.750460D-01
MO Center= -4.7D-03, 3.2D-03, 2.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.270379 2 C s 122 -0.270376 5 C s
6 0.177405 1 C s 64 0.177224 3 C s
93 -0.177232 4 C s 151 -0.177407 6 C s
10 0.102411 1 C s 68 0.102377 3 C s
97 -0.102383 4 C s 155 -0.102408 6 C s
Vector 10 Occ=2.000000D+00 E=-6.075680D-01
MO Center= -2.8D-03, 2.3D-03, 2.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.233359 1 C s 64 -0.233570 3 C s
93 0.233513 4 C s 151 -0.233422 6 C s
36 -0.107391 2 C px 123 0.107386 5 C px
10 0.096773 1 C s 68 -0.096810 3 C s
97 0.096778 4 C s 155 -0.096807 6 C s
Vector 11 Occ=2.000000D+00 E=-5.999810D-01
MO Center= -2.6D-03, 2.2D-03, 2.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.166935 1 C s 35 -0.166781 2 C s
64 0.166791 3 C s 93 0.166867 4 C s
122 -0.166776 5 C s 151 0.166852 6 C s
176 0.101998 7 H s 186 0.102118 8 H s
196 0.102142 9 H s 206 0.101967 10 H s
Vector 12 Occ=2.000000D+00 E=-5.216240D-01
MO Center= -5.9D-03, 3.8D-03, 2.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.141868 3 C px 152 0.141956 6 C px
176 -0.132078 7 H s 186 0.131940 8 H s
196 0.131937 9 H s 206 -0.132079 10 H s
61 0.108098 3 C px 148 0.108170 6 C px
8 -0.103831 1 C py 95 -0.103805 4 C py
Vector 13 Occ=2.000000D+00 E=-4.671536D-01
MO Center= -5.8D-03, 3.4D-03, 2.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.242822 2 C s 122 -0.242436 5 C s
65 -0.131263 3 C px 152 -0.131512 6 C px
6 -0.106462 1 C s 64 -0.106349 3 C s
93 0.106213 4 C s 151 0.106323 6 C s
176 -0.099711 7 H s 186 -0.099602 8 H s
Vector 14 Occ=2.000000D+00 E=-4.664046D-01
MO Center= -1.8D-03, 2.2D-03, 2.3D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.171609 2 C s 122 0.172161 5 C s
66 0.161435 3 C py 153 -0.161051 6 C py
8 0.134636 1 C py 95 -0.134664 4 C py
62 0.117422 3 C py 149 -0.117136 6 C py
94 -0.100736 4 C px 7 0.100216 1 C px
Vector 15 Occ=2.000000D+00 E=-4.090771D-01
MO Center= -3.4D-03, 2.6D-03, 1.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.182194 2 C pz 125 0.182178 5 C pz
9 0.141669 1 C pz 67 0.141803 3 C pz
96 0.141809 4 C pz 154 0.141674 6 C pz
34 0.117324 2 C pz 121 0.117313 5 C pz
42 0.101990 2 C pz 129 0.101983 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.027434D-01
MO Center= -3.2D-03, 2.5D-03, 2.4D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.177383 2 C px 123 -0.177348 5 C px
65 -0.154311 3 C px 152 0.154248 6 C px
7 -0.130398 1 C px 94 0.130357 4 C px
32 0.119722 2 C px 119 -0.119701 5 C px
61 -0.109870 3 C px 148 0.109817 6 C px
Vector 17 Occ=2.000000D+00 E=-3.965506D-01
MO Center= -5.9D-03, 3.8D-03, 1.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.201940 3 C py 153 0.202257 6 C py
7 -0.152502 1 C px 94 -0.152281 4 C px
62 0.141374 3 C py 149 0.141585 6 C py
8 -0.133677 1 C py 95 -0.133527 4 C py
36 0.108713 2 C px 123 0.109051 5 C px
Vector 18 Occ=2.000000D+00 E=-2.801706D-01
MO Center= -3.9D-03, 2.8D-03, 9.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.197654 1 C pz 67 -0.197699 3 C pz
96 -0.197692 4 C pz 154 0.197654 6 C pz
13 0.161136 1 C pz 71 -0.161166 3 C pz
100 -0.161158 4 C pz 158 0.161136 6 C pz
5 0.132045 1 C pz 63 -0.132073 3 C pz
Vector 19 Occ=2.000000D+00 E=-2.508047D-01
MO Center= -4.8D-03, 3.3D-03, 2.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.239592 2 C py 124 -0.239638 5 C py
41 0.193398 2 C py 128 -0.193452 5 C py
33 0.159933 2 C py 120 -0.159965 5 C py
10 0.145971 1 C s 68 0.145845 3 C s
97 0.145849 4 C s 155 0.145959 6 C s
Vector 20 Occ=2.000000D+00 E=-2.159832D-01
MO Center= -5.0D-03, 3.3D-03, 2.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.221770 2 C pz 125 -0.221768 5 C pz
42 0.192653 2 C pz 129 -0.192652 5 C pz
13 0.150053 1 C pz 71 0.149868 3 C pz
100 -0.149877 4 C pz 158 -0.150051 6 C pz
9 0.148131 1 C pz 67 0.147901 3 C pz
Vector 21 Occ=0.000000D+00 E=-4.589372D-02
MO Center= -3.3D-03, 2.5D-03, 5.7D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.321535 1 C pz 75 -0.321899 3 C pz
104 0.321837 4 C pz 162 -0.321590 6 C pz
13 0.283848 1 C pz 71 -0.284112 3 C pz
100 0.284065 4 C pz 158 -0.283893 6 C pz
9 0.209959 1 C pz 67 -0.210094 3 C pz
Vector 22 Occ=0.000000D+00 E=-3.316690D-02
MO Center= -5.0D-03, 3.4D-03, 6.1D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.403766 2 C pz 133 0.403744 5 C pz
42 0.312692 2 C pz 129 0.312686 5 C pz
17 -0.282682 1 C pz 75 -0.282250 3 C pz
104 -0.282316 4 C pz 162 -0.282582 6 C pz
38 0.228369 2 C pz 125 0.228364 5 C pz
Vector 23 Occ=0.000000D+00 E=-2.037354D-03
MO Center= -3.9D-04, 1.4D-03, 1.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.303990 2 C s 130 5.303855 5 C s
178 -2.184203 7 H s 188 -2.187068 8 H s
198 -2.186756 9 H s 208 -2.183933 10 H s
16 1.972455 1 C py 103 -1.973934 4 C py
73 1.953547 3 C px 160 -1.951390 6 C px
Vector 24 Occ=0.000000D+00 E= 3.563250D-03
MO Center= -4.4D-03, 2.7D-03, 3.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.958200 7 H s 188 1.958935 8 H s
198 -1.959126 9 H s 208 -1.958713 10 H s
73 -1.281637 3 C px 160 -1.281580 6 C px
15 0.955052 1 C px 102 0.955577 4 C px
14 -0.918160 1 C s 72 -0.918421 3 C s
Vector 25 Occ=0.000000D+00 E= 8.109916D-03
MO Center= -7.2D-03, 4.5D-03, 5.4D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.119848 7 H s 188 -2.116595 8 H s
198 -2.116694 9 H s 208 2.119603 10 H s
73 1.169533 3 C px 160 1.173106 6 C px
16 -1.150065 1 C py 103 -1.146543 4 C py
44 0.694344 2 C px 131 0.693266 5 C px
Vector 26 Occ=0.000000D+00 E= 2.946185D-02
MO Center= -4.1D-03, 2.9D-03, 4.1D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.286661 7 H s 188 4.288164 8 H s
198 -4.288202 9 H s 208 4.286628 10 H s
16 4.112111 1 C py 103 -4.113404 4 C py
44 3.847213 2 C px 131 -3.848788 5 C px
73 -3.321916 3 C px 160 3.320875 6 C px
Vector 27 Occ=0.000000D+00 E= 5.510532D-02
MO Center= -3.9D-03, 2.8D-03, 1.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.686959 2 C s 130 15.687119 5 C s
14 -7.214442 1 C s 72 -7.224834 3 C s
101 -7.224873 4 C s 159 -7.214217 6 C s
73 2.953513 3 C px 160 -2.951235 6 C px
15 -2.435485 1 C px 102 2.438209 4 C px
Vector 28 Occ=0.000000D+00 E= 5.720802D-02
MO Center= -4.5D-03, 3.2D-03, 5.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.777550 2 C s 130 -3.777512 5 C s
178 3.331714 7 H s 188 3.332440 8 H s
198 -3.332422 9 H s 208 -3.331519 10 H s
16 -2.870446 1 C py 103 -2.869557 4 C py
14 2.261309 1 C s 72 2.260985 3 C s
Vector 29 Occ=0.000000D+00 E= 5.955622D-02
MO Center= -2.2D-03, 2.0D-03, 8.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.485729 1 C pz 75 0.485660 3 C pz
104 0.485606 4 C pz 162 0.485778 6 C pz
46 -0.215107 2 C pz 133 -0.215064 5 C pz
13 -0.212294 1 C pz 71 -0.212473 3 C pz
100 -0.212472 4 C pz 158 -0.212282 6 C pz
Vector 30 Occ=0.000000D+00 E= 6.665209D-02
MO Center= -3.3D-03, 2.5D-03, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.255927 1 C s 72 1.256801 3 C s
101 1.256546 4 C s 159 1.255938 6 C s
10 -0.863357 1 C s 68 -0.864037 3 C s
97 -0.863991 4 C s 155 -0.863369 6 C s
178 -0.778338 7 H s 188 -0.778256 8 H s
Vector 31 Occ=0.000000D+00 E= 8.299414D-02
MO Center= -4.5D-03, 3.1D-03, -3.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.055620 1 C pz 75 2.056385 3 C pz
104 -2.056109 4 C pz 162 -2.055919 6 C pz
46 -1.686267 2 C pz 133 1.686288 5 C pz
42 -0.231453 2 C pz 129 0.231451 5 C pz
38 -0.130866 2 C pz 125 0.130867 5 C pz
Vector 32 Occ=0.000000D+00 E= 8.554282D-02
MO Center= -5.4D-03, 3.6D-03, 6.0D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.661443 1 C pz 75 -0.660420 3 C pz
104 -0.661185 4 C pz 162 0.660606 6 C pz
13 -0.209075 1 C pz 71 0.208716 3 C pz
100 0.208757 4 C pz 158 -0.209047 6 C pz
9 -0.055112 1 C pz 67 0.054993 3 C pz
Vector 33 Occ=0.000000D+00 E= 9.708698D-02
MO Center= -4.7D-03, 3.3D-03, 3.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.639899 7 H s 188 -1.642033 8 H s
198 -1.642215 9 H s 208 1.639947 10 H s
15 1.486312 1 C px 102 1.487406 4 C px
73 1.297035 3 C px 160 1.294683 6 C px
74 -0.886228 3 C py 161 -0.886211 6 C py
Vector 34 Occ=0.000000D+00 E= 1.073831D-01
MO Center= -2.9D-03, 2.3D-03, -1.6D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.949780 2 C s 130 17.948961 5 C s
73 5.510802 3 C px 160 -5.506350 6 C px
16 5.280045 1 C py 103 -5.283617 4 C py
178 -4.385609 7 H s 188 -4.388048 8 H s
198 -4.387768 9 H s 208 -4.385578 10 H s
Vector 35 Occ=0.000000D+00 E= 1.196288D-01
MO Center= -1.1D-02, 5.6D-03, -1.0D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.127822 2 C s 130 -5.131159 5 C s
102 -4.673682 4 C px 15 -4.624102 1 C px
72 4.352528 3 C s 101 -4.323301 4 C s
159 -4.295416 6 C s 14 4.267722 1 C s
160 3.692033 6 C px 73 3.627941 3 C px
Vector 36 Occ=0.000000D+00 E= 1.196463D-01
MO Center= -5.7D-03, 4.2D-03, 5.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -3.244400 7 H s 198 3.238236 9 H s
16 3.146753 1 C py 103 3.137323 4 C py
73 -3.018898 3 C px 160 -3.023551 6 C px
188 2.986557 8 H s 208 -2.988820 10 H s
15 -1.346512 1 C px 102 -1.345383 4 C px
Vector 37 Occ=0.000000D+00 E= 1.222417D-01
MO Center= 4.7D-03, -1.1D-03, 3.7D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.665807 2 C px 131 -15.681834 5 C px
16 12.210079 1 C py 103 -12.222001 4 C py
74 -10.643741 3 C py 161 10.672694 6 C py
45 -7.837673 2 C py 132 7.805648 5 C py
178 -7.735645 7 H s 188 7.770052 8 H s
Vector 38 Occ=0.000000D+00 E= 1.330268D-01
MO Center= -3.6D-03, 2.7D-03, 8.4D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.128907 1 C pz 75 -2.132272 3 C pz
104 2.132278 4 C pz 162 -2.129005 6 C pz
13 -0.344572 1 C pz 71 0.344430 3 C pz
100 -0.344428 4 C pz 158 0.344577 6 C pz
9 -0.082383 1 C pz 67 0.082295 3 C pz
Vector 39 Occ=0.000000D+00 E= 1.336646D-01
MO Center= -4.3D-04, 9.9D-04, 6.8D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.170960 7 H s 188 -3.180607 8 H s
198 -3.180707 9 H s 208 3.171664 10 H s
44 2.113615 2 C px 131 2.119080 5 C px
103 -2.060489 4 C py 16 -2.047953 1 C py
73 1.981209 3 C px 160 1.972975 6 C px
Vector 40 Occ=0.000000D+00 E= 1.412406D-01
MO Center= -3.2D-03, 2.4D-03, 2.3D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.797460 2 C pz 133 -3.797919 5 C pz
17 -1.690965 1 C pz 75 -1.689378 3 C pz
104 1.689705 4 C pz 162 1.691311 6 C pz
13 -0.389979 1 C pz 71 -0.390343 3 C pz
100 0.390313 4 C pz 158 0.389969 6 C pz
Vector 41 Occ=0.000000D+00 E= 1.416262D-01
MO Center= -7.5D-03, 4.8D-03, 7.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.577003 2 C py 132 -5.580115 5 C py
16 -4.986569 1 C py 103 4.979188 4 C py
43 -3.760522 2 C s 130 -3.758831 5 C s
73 -3.725758 3 C px 160 3.732879 6 C px
74 -3.328862 3 C py 161 3.332616 6 C py
Vector 42 Occ=0.000000D+00 E= 1.423389D-01
MO Center= -4.5D-03, 3.3D-03, 4.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.806939 2 C pz 133 2.806518 5 C pz
17 -1.461732 1 C pz 75 -1.461857 3 C pz
104 -1.462054 4 C pz 162 -1.461436 6 C pz
42 -0.393095 2 C pz 129 -0.393121 5 C pz
73 0.168763 3 C px 160 -0.166648 6 C px
Vector 43 Occ=0.000000D+00 E= 1.452770D-01
MO Center= -7.1D-03, 4.4D-03, 1.5D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.086368 1 C px 102 -6.094678 4 C px
73 6.027156 3 C px 160 -6.046683 6 C px
178 3.934200 7 H s 208 -3.933673 10 H s
188 -3.909041 8 H s 198 3.909561 9 H s
74 -3.091970 3 C py 161 3.066924 6 C py
Vector 44 Occ=0.000000D+00 E= 1.509673D-01
MO Center= -3.3D-03, 2.6D-03, -1.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.772743 2 C s 130 -14.773750 5 C s
14 9.907395 1 C s 72 9.905270 3 C s
101 -9.905072 4 C s 159 -9.906963 6 C s
16 -7.252428 1 C py 103 -7.267826 4 C py
74 -6.102616 3 C py 161 -6.110508 6 C py
Vector 45 Occ=0.000000D+00 E= 1.572131D-01
MO Center= -4.6D-03, 3.2D-03, -3.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.432865 2 C s 130 -7.431382 5 C s
14 6.606509 1 C s 72 6.618168 3 C s
101 -6.618870 4 C s 159 -6.607471 6 C s
45 -3.546010 2 C py 132 -3.534546 5 C py
178 -2.250257 7 H s 188 -2.248972 8 H s
Vector 46 Occ=0.000000D+00 E= 1.867601D-01
MO Center= -3.6D-03, 2.7D-03, 2.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.782745 2 C s 130 11.782058 5 C s
14 -4.774311 1 C s 72 -4.782154 3 C s
101 -4.782996 4 C s 159 -4.774313 6 C s
45 3.327284 2 C py 132 -3.329598 5 C py
74 -2.729719 3 C py 15 -2.715154 1 C px
Vector 47 Occ=0.000000D+00 E= 1.967834D-01
MO Center= -4.1D-03, 2.9D-03, 5.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.724229 2 C pz 133 -7.724389 5 C pz
17 -4.582835 1 C pz 75 -4.584640 3 C pz
104 4.584826 4 C pz 162 4.582897 6 C pz
42 -0.713030 2 C pz 129 0.713041 5 C pz
13 0.428639 1 C pz 71 0.428763 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.033294D-01
MO Center= -3.8D-03, 2.7D-03, 2.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.460736 2 C s 130 48.461455 5 C s
14 -23.094833 1 C s 72 -23.127315 3 C s
101 -23.127035 4 C s 159 -23.094258 6 C s
73 7.667249 3 C px 160 -7.660123 6 C px
15 -5.564804 1 C px 102 5.572982 4 C px
Vector 49 Occ=0.000000D+00 E= 2.101654D-01
MO Center= -5.4D-03, 3.6D-03, 3.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.377104 2 C px 131 -20.421162 5 C px
74 -11.147388 3 C py 161 11.199334 6 C py
45 -10.224445 2 C py 132 10.136058 5 C py
16 8.360586 1 C py 103 -8.348053 4 C py
14 -8.160398 1 C s 72 8.182902 3 C s
Vector 50 Occ=0.000000D+00 E= 2.134546D-01
MO Center= -1.7D-03, 1.7D-03, 2.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 18.286656 2 C py 132 18.359247 5 C py
15 -15.724713 1 C px 102 -15.788078 4 C px
74 -15.696878 3 C py 161 -15.609532 6 C py
44 9.216213 2 C px 131 9.072015 5 C px
43 7.396708 2 C s 130 -7.394944 5 C s
Vector 51 Occ=0.000000D+00 E= 2.510894D-01
MO Center= -4.8D-03, 3.0D-03, -3.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.842174 1 C py 73 -5.809063 3 C px
103 5.836247 4 C py 160 -5.818042 6 C px
178 -4.536761 7 H s 188 4.536152 8 H s
198 4.536172 9 H s 208 -4.538693 10 H s
10 3.283202 1 C s 68 -3.281632 3 C s
Vector 52 Occ=0.000000D+00 E= 2.625095D-01
MO Center= -2.0D-02, 1.1D-02, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -14.973028 5 C px 44 14.886375 2 C px
16 10.696221 1 C py 103 -10.668613 4 C py
161 10.122241 6 C py 74 -9.965585 3 C py
45 -7.537488 2 C py 132 7.363860 5 C py
73 -5.853853 3 C px 160 5.767672 6 C px
Vector 53 Occ=0.000000D+00 E= 2.682610D-01
MO Center= 3.2D-03, -4.6D-04, 1.8D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.831240 4 C px 15 6.736799 1 C px
132 -5.634850 5 C py 45 -5.475302 2 C py
160 -5.310046 6 C px 73 -5.192606 3 C px
74 4.641966 3 C py 161 4.434466 6 C py
44 -2.929152 2 C px 178 2.904035 7 H s
Vector 54 Occ=0.000000D+00 E= 2.718371D-01
MO Center= -3.4D-03, 2.2D-03, -5.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.677982 2 C s 130 13.677322 5 C s
16 8.100039 1 C py 103 -8.104919 4 C py
73 7.062765 3 C px 160 -7.061012 6 C px
45 -6.507425 2 C py 132 6.502911 5 C py
178 -4.286380 7 H s 188 -4.289778 8 H s
Vector 55 Occ=0.000000D+00 E= 2.928097D-01
MO Center= 4.0D-03, -1.0D-03, 1.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.497167 2 C s 130 -13.498284 5 C s
16 -10.160908 1 C py 103 -10.211523 4 C py
74 -8.387619 3 C py 161 -8.335734 6 C py
14 7.486385 1 C s 72 7.513572 3 C s
101 -7.513401 4 C s 159 -7.486366 6 C s
Vector 56 Occ=0.000000D+00 E= 3.224836D-01
MO Center= -2.8D-03, 2.3D-03, 1.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.807602 2 C px 131 -22.815051 5 C px
16 16.402718 1 C py 103 -16.409679 4 C py
73 -12.687816 3 C px 160 12.681623 6 C px
45 -11.391419 2 C py 132 11.376021 5 C py
74 -10.430463 3 C py 161 10.426558 6 C py
Vector 57 Occ=0.000000D+00 E= 3.377298D-01
MO Center= -5.5D-03, 3.6D-03, 1.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.277467 1 C s 68 -6.274777 3 C s
97 -6.274911 4 C s 155 6.277945 6 C s
40 5.166277 2 C px 127 5.167066 5 C px
11 2.846258 1 C px 98 2.844199 4 C px
41 -2.578866 2 C py 128 -2.577732 5 C py
Vector 58 Occ=0.000000D+00 E= 4.033359D-01
MO Center= -3.0D-04, 1.0D-03, 2.8D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.276672 2 C s 130 16.276558 5 C s
16 5.321659 1 C py 103 -5.327431 4 C py
73 5.103252 3 C px 160 -5.095432 6 C px
45 -4.913991 2 C py 132 4.908105 5 C py
14 -3.349612 1 C s 72 -3.355274 3 C s
Vector 59 Occ=0.000000D+00 E= 4.182995D-01
MO Center= -4.5D-03, 3.1D-03, 3.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.099218 1 C s 68 -3.089380 3 C s
97 -3.087951 4 C s 155 3.100851 6 C s
178 2.592372 7 H s 188 -2.580051 8 H s
208 2.592908 10 H s 198 -2.579458 9 H s
160 2.418565 6 C px 73 2.388278 3 C px
Vector 60 Occ=0.000000D+00 E= 4.271918D-01
MO Center= -6.6D-03, 4.2D-03, 2.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.897809 2 C s 130 21.897909 5 C s
14 -9.559223 1 C s 72 -9.569178 3 C s
101 -9.569258 4 C s 159 -9.559228 6 C s
73 3.836902 3 C px 160 -3.822471 6 C px
16 3.358359 1 C py 103 -3.370362 4 C py
Vector 61 Occ=0.000000D+00 E= 4.416149D-01
MO Center= -7.6D-03, 4.6D-03, 8.5D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.777503 1 C s 68 5.756650 3 C s
97 -5.757642 4 C s 155 -5.776683 6 C s
69 -3.713206 3 C px 156 -3.724390 6 C px
12 -3.530235 1 C py 99 -3.525511 4 C py
39 -3.461311 2 C s 126 3.461248 5 C s
Vector 62 Occ=0.000000D+00 E= 4.833569D-01
MO Center= -8.5D-04, 1.3D-03, 9.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.262378 1 C s 68 -12.293442 3 C s
97 12.292938 4 C s 155 -12.262716 6 C s
40 6.784875 2 C px 127 -6.784889 5 C px
69 4.949726 3 C px 156 -4.942341 6 C px
73 3.940158 3 C px 160 -3.940308 6 C px
Vector 63 Occ=0.000000D+00 E= 4.871065D-01
MO Center= -1.1D-03, 1.4D-03, -5.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.937871 1 C s 155 -0.934267 6 C s
68 -0.928959 3 C s 97 0.932647 4 C s
40 0.473251 2 C px 127 -0.475436 5 C px
71 -0.437064 3 C pz 100 -0.437377 4 C pz
13 -0.433560 1 C pz 158 -0.434136 6 C pz
Vector 64 Occ=0.000000D+00 E= 5.082100D-01
MO Center= -6.5D-03, 4.1D-03, 1.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.663949 1 C pz 71 -0.661885 3 C pz
100 -0.661778 4 C pz 158 0.663854 6 C pz
55 0.424242 2 C dxz 142 0.423760 5 C dxz
17 -0.407539 1 C pz 75 0.407927 3 C pz
104 0.408010 4 C pz 162 -0.407590 6 C pz
Vector 65 Occ=0.000000D+00 E= 5.176218D-01
MO Center= -4.9D-03, 3.4D-03, 4.0D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.352149 1 C s 72 4.354447 3 C s
101 4.355211 4 C s 159 4.352369 6 C s
39 2.397776 2 C s 126 2.396482 5 C s
178 -2.298224 7 H s 188 -2.295182 8 H s
198 -2.295183 9 H s 208 -2.297733 10 H s
Vector 66 Occ=0.000000D+00 E= 5.196983D-01
MO Center= -2.9D-03, 2.3D-03, -7.8D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.036889 2 C s 126 -12.037057 5 C s
73 5.923018 3 C px 160 5.916814 6 C px
43 -5.786382 2 C s 130 5.786554 5 C s
16 4.624357 1 C py 103 4.623962 4 C py
14 -3.699739 1 C s 15 -3.692154 1 C px
Vector 67 Occ=0.000000D+00 E= 5.325299D-01
MO Center= -6.6D-03, 4.1D-03, -3.9D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.743487 1 C s 68 8.714547 3 C s
97 -8.715129 4 C s 155 -8.742752 6 C s
43 -6.800917 2 C s 130 6.801127 5 C s
14 -5.376410 1 C s 72 -5.367493 3 C s
101 5.367739 4 C s 159 5.375502 6 C s
Vector 68 Occ=0.000000D+00 E= 5.376949D-01
MO Center= -3.4D-03, 2.6D-03, -1.9D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.729310 1 C s 68 -5.729074 3 C s
97 -5.727606 4 C s 155 5.730445 6 C s
16 4.182216 1 C py 103 4.182916 4 C py
73 -4.083493 3 C px 160 -4.083378 6 C px
178 -2.939097 7 H s 188 2.940923 8 H s
Vector 69 Occ=0.000000D+00 E= 5.511408D-01
MO Center= -5.3D-03, 3.5D-03, 4.0D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.903444 1 C pz 71 0.902736 3 C pz
100 -0.902603 4 C pz 158 -0.903387 6 C pz
46 -0.549391 2 C pz 133 0.549261 5 C pz
9 -0.406988 1 C pz 67 -0.406614 3 C pz
96 0.406567 4 C pz 154 0.406978 6 C pz
Vector 70 Occ=0.000000D+00 E= 5.577575D-01
MO Center= -5.9D-03, 3.8D-03, 3.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.433439 1 C pz 71 0.433094 3 C pz
100 0.433082 4 C pz 158 0.433721 6 C pz
57 -0.370524 2 C dyz 144 0.370373 5 C dyz
9 -0.319305 1 C pz 67 -0.319042 3 C pz
96 -0.319038 4 C pz 154 -0.319395 6 C pz
Vector 71 Occ=0.000000D+00 E= 5.649590D-01
MO Center= -2.8D-03, 2.3D-03, -5.9D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.276709 1 C pz 71 -1.278075 3 C pz
100 1.278057 4 C pz 158 -1.276579 6 C pz
17 -1.187700 1 C pz 75 1.188763 3 C pz
104 -1.188807 4 C pz 162 1.187694 6 C pz
55 0.666196 2 C dxz 142 -0.666337 5 C dxz
Vector 72 Occ=0.000000D+00 E= 5.887814D-01
MO Center= -4.2D-03, 3.0D-03, 8.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.392848 1 C s 68 -3.395007 3 C s
97 -3.393489 4 C s 155 3.396251 6 C s
177 -2.796342 7 H s 187 2.797397 8 H s
197 2.796696 9 H s 207 -2.796950 10 H s
69 -2.054912 3 C px 156 -2.054439 6 C px
Vector 73 Occ=0.000000D+00 E= 5.945329D-01
MO Center= -2.8D-03, 2.2D-03, 3.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.901482 2 C s 126 -9.900613 5 C s
10 -7.412199 1 C s 68 -7.443933 3 C s
97 7.441097 4 C s 155 7.414733 6 C s
43 3.088263 2 C s 130 -3.089125 5 C s
35 -2.921875 2 C s 122 2.921703 5 C s
Vector 74 Occ=0.000000D+00 E= 5.998543D-01
MO Center= -1.4D-03, 1.6D-03, -5.7D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.491511 2 C s 126 -1.491943 5 C s
97 1.241314 4 C s 68 -1.217202 3 C s
10 -1.114024 1 C s 155 1.089802 6 C s
26 0.584128 1 C dxz 113 0.585204 4 C dxz
43 0.544521 2 C s 130 -0.544780 5 C s
Vector 75 Occ=0.000000D+00 E= 6.043820D-01
MO Center= -9.9D-03, 5.8D-03, 2.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.995771 2 C px 131 -11.017221 5 C px
74 -7.454047 3 C py 161 7.478124 6 C py
10 6.813763 1 C s 68 -6.784601 3 C s
97 6.786781 4 C s 155 -6.810849 6 C s
16 5.524498 1 C py 45 -5.512542 2 C py
Vector 76 Occ=0.000000D+00 E= 6.098003D-01
MO Center= -2.3D-03, 2.2D-03, 9.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.482719 2 C s 126 12.482233 5 C s
43 -8.820973 2 C s 130 -8.820611 5 C s
14 6.283848 1 C s 72 6.296112 3 C s
101 6.291501 4 C s 159 6.288949 6 C s
45 -3.497731 2 C py 132 3.500035 5 C py
Vector 77 Occ=0.000000D+00 E= 6.128480D-01
MO Center= -4.9D-03, 3.4D-03, -8.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.435709 2 C pz 133 -1.435506 5 C pz
42 1.367089 2 C pz 129 1.367252 5 C pz
17 0.729453 1 C pz 75 0.731798 3 C pz
104 0.731299 4 C pz 162 0.728989 6 C pz
38 -0.577409 2 C pz 125 -0.577362 5 C pz
Vector 78 Occ=0.000000D+00 E= 6.272901D-01
MO Center= -3.9D-03, 2.9D-03, 2.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.872473 2 C s 130 31.872290 5 C s
14 -11.600682 1 C s 72 -11.620927 3 C s
101 -11.620860 4 C s 159 -11.600872 6 C s
39 -9.345033 2 C s 126 -9.344848 5 C s
10 8.333279 1 C s 68 8.331315 3 C s
Vector 79 Occ=0.000000D+00 E= 6.478219D-01
MO Center= -2.6D-03, 2.2D-03, 2.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.609149 2 C s 126 -0.609215 5 C s
86 0.595217 3 C dyz 173 0.595246 6 C dyz
26 -0.530953 1 C dxz 113 -0.531139 4 C dxz
155 0.527154 6 C s 10 -0.522625 1 C s
28 -0.284459 1 C dyz 115 -0.284069 4 C dyz
Vector 80 Occ=0.000000D+00 E= 6.509583D-01
MO Center= -4.2D-03, 2.9D-03, 1.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.894917 2 C pz 133 -3.895155 5 C pz
42 -2.292140 2 C pz 129 2.292240 5 C pz
17 -2.216419 1 C pz 75 -2.216931 3 C pz
104 2.217099 4 C pz 162 2.216581 6 C pz
13 1.087822 1 C pz 71 1.088245 3 C pz
Vector 81 Occ=0.000000D+00 E= 6.626904D-01
MO Center= -3.0D-03, 2.3D-03, -7.1D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.096609 2 C s 126 -9.097339 5 C s
74 8.069813 3 C py 161 8.079458 6 C py
43 -7.701379 2 C s 130 7.702193 5 C s
45 -6.856845 2 C py 132 -6.839129 5 C py
15 6.509440 1 C px 102 6.522467 4 C px
Vector 82 Occ=0.000000D+00 E= 6.669395D-01
MO Center= -2.2D-03, 2.0D-03, 2.3D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.788845 1 C s 68 -12.802510 3 C s
97 12.804107 4 C s 155 -12.789997 6 C s
44 -12.061627 2 C px 131 12.037650 5 C px
40 11.585267 2 C px 127 -11.576594 5 C px
69 8.414398 3 C px 156 -8.401623 6 C px
Vector 83 Occ=0.000000D+00 E= 6.852061D-01
MO Center= -6.0D-03, 3.9D-03, 1.3D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.731539 1 C s 68 -7.720706 3 C s
97 -7.716629 4 C s 155 7.727292 6 C s
40 6.267448 2 C px 127 6.264661 5 C px
11 3.184925 1 C px 98 3.177855 4 C px
41 -3.128315 2 C py 128 -3.126140 5 C py
Vector 84 Occ=0.000000D+00 E= 6.862019D-01
MO Center= -4.9D-03, 3.3D-03, -3.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.476249 2 C px 131 -19.485023 5 C px
10 18.404125 1 C s 68 -18.410608 3 C s
97 18.410932 4 C s 155 -18.404600 6 C s
16 13.103601 1 C py 103 -13.098491 4 C py
45 -9.730303 2 C py 132 9.712282 5 C py
Vector 85 Occ=0.000000D+00 E= 7.483680D-01
MO Center= -4.2D-03, 2.9D-03, 5.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.704967 1 C pz 71 -0.705789 3 C pz
100 0.705700 4 C pz 158 -0.705103 6 C pz
26 0.559099 1 C dxz 113 -0.559144 4 C dxz
86 -0.410391 3 C dyz 173 0.410290 6 C dyz
184 -0.387561 7 H pz 194 0.387612 8 H pz
Vector 86 Occ=0.000000D+00 E= 7.729829D-01
MO Center= -2.8D-03, 2.3D-03, 3.1D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.467805 2 C s 126 -17.468076 5 C s
10 -7.942518 1 C s 68 -7.928545 3 C s
97 7.928858 4 C s 155 7.942380 6 C s
73 4.305320 3 C px 160 4.293191 6 C px
16 3.993018 1 C py 103 4.005467 4 C py
Vector 87 Occ=0.000000D+00 E= 8.007621D-01
MO Center= -3.9D-03, 2.8D-03, -2.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.594458 2 C dyz 144 -0.594552 5 C dyz
42 -0.524641 2 C pz 129 -0.524951 5 C pz
184 -0.462785 7 H pz 194 -0.462792 8 H pz
204 -0.462739 9 H pz 214 -0.462811 10 H pz
13 0.405334 1 C pz 71 0.405299 3 C pz
Vector 88 Occ=0.000000D+00 E= 8.088572D-01
MO Center= -4.8D-03, 3.3D-03, 2.9D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.870974 2 C s 126 5.870753 5 C s
69 3.072047 3 C px 156 -3.068551 6 C px
12 3.034938 1 C py 99 -3.036428 4 C py
43 2.329578 2 C s 130 2.329656 5 C s
41 -2.159384 2 C py 128 2.153602 5 C py
Vector 89 Occ=0.000000D+00 E= 8.359728D-01
MO Center= -3.8D-03, 2.8D-03, 2.4D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.114288 1 C s 68 -9.106857 3 C s
97 -9.109720 4 C s 155 9.115556 6 C s
40 8.868663 2 C px 127 8.868978 5 C px
41 -4.424570 2 C py 128 -4.426774 5 C py
11 2.483735 1 C px 98 2.481646 4 C px
Vector 90 Occ=0.000000D+00 E= 8.500068D-01
MO Center= -4.1D-03, 2.9D-03, 2.8D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.124228 1 C s 68 -16.130017 3 C s
97 16.129493 4 C s 155 -16.123002 6 C s
40 10.268646 2 C px 127 -10.269823 5 C px
69 7.395734 3 C px 156 -7.393324 6 C px
12 -5.707595 1 C py 99 5.712439 4 C py
Vector 91 Occ=0.000000D+00 E= 9.469410D-01
MO Center= -4.9D-03, 3.0D-03, 3.7D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.741809 2 C px 127 -6.751346 5 C px
68 -3.947249 3 C s 97 3.945334 4 C s
10 3.896993 1 C s 155 -3.895563 6 C s
41 -3.377839 2 C py 128 3.355891 5 C py
12 2.178735 1 C py 99 -2.154678 4 C py
Vector 92 Occ=0.000000D+00 E= 9.508655D-01
MO Center= -9.9D-03, 6.1D-03, 2.6D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.003720 1 C s 68 -3.974871 3 C s
97 -3.993980 4 C s 155 3.990020 6 C s
40 2.983133 2 C px 127 2.984757 5 C px
16 2.249828 1 C py 73 -2.257394 3 C px
103 2.251554 4 C py 160 -2.255036 6 C px
Vector 93 Occ=0.000000D+00 E= 9.579006D-01
MO Center= -5.6D-03, 3.7D-03, -6.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.525025 1 C pz 71 1.523305 3 C pz
100 -1.524508 4 C pz 158 -1.525194 6 C pz
42 -0.913338 2 C pz 129 0.914542 5 C pz
57 -0.714201 2 C dyz 144 -0.713167 5 C dyz
155 0.567150 6 C s 68 -0.559885 3 C s
Vector 94 Occ=0.000000D+00 E= 9.643237D-01
MO Center= -6.1D-03, 3.9D-03, -2.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.815942 1 C py 99 -1.824541 4 C py
68 -1.693666 3 C s 97 -1.696276 4 C s
10 -1.637439 1 C s 155 -1.640199 6 C s
6 1.505282 1 C s 64 1.508024 3 C s
93 1.508334 4 C s 151 1.505352 6 C s
Vector 95 Occ=0.000000D+00 E= 9.753432D-01
MO Center= -6.1D-03, 3.7D-03, 5.2D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.227322 2 C pz 129 1.227375 5 C pz
26 -1.053537 1 C dxz 113 1.053643 4 C dxz
39 -0.983425 2 C s 126 0.982159 5 C s
86 -0.824086 3 C dyz 173 0.826037 6 C dyz
13 -0.810356 1 C pz 158 -0.811450 6 C pz
Vector 96 Occ=0.000000D+00 E= 9.809872D-01
MO Center= -1.5D-03, 1.8D-03, 6.6D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 47.657586 2 C s 126 -47.657627 5 C s
10 -31.252332 1 C s 68 -31.277427 3 C s
97 31.279571 4 C s 155 31.250225 6 C s
12 15.399455 1 C py 99 15.413432 4 C py
69 14.797498 3 C px 156 14.785577 6 C px
Vector 97 Occ=0.000000D+00 E= 1.007867D+00
MO Center= 1.8D-03, -3.9D-05, -3.5D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.263944 2 C px 127 4.264436 5 C px
10 3.680571 1 C s 68 -3.679750 3 C s
155 3.695478 6 C s 97 -3.665515 4 C s
41 -2.131047 2 C py 128 -2.130909 5 C py
70 -1.768095 3 C py 157 -1.763283 6 C py
Vector 98 Occ=0.000000D+00 E= 1.022413D+00
MO Center= -4.2D-03, 2.9D-03, 8.4D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.177001 2 C s 126 -4.177050 5 C s
10 -2.728603 1 C s 97 2.717681 4 C s
68 -2.697820 3 C s 155 2.708523 6 C s
12 1.348727 1 C py 99 1.332456 4 C py
156 1.283424 6 C px 69 1.267838 3 C px
Vector 99 Occ=0.000000D+00 E= 1.051324D+00
MO Center= -3.1D-03, 2.5D-03, 3.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.114771 3 C dyz 173 -1.115520 6 C dyz
13 1.034597 1 C pz 71 -1.039072 3 C pz
100 1.039028 4 C pz 158 -1.034591 6 C pz
26 -0.983657 1 C dxz 113 0.982322 4 C dxz
28 -0.548062 1 C dyz 115 0.548711 4 C dyz
Vector 100 Occ=0.000000D+00 E= 1.091398D+00
MO Center= -2.7D-03, 2.2D-03, -9.4D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.266081 2 C pz 129 -2.266206 5 C pz
86 -1.088966 3 C dyz 173 -1.090191 6 C dyz
57 -1.051518 2 C dyz 144 -1.051968 5 C dyz
13 -0.954535 1 C pz 71 -0.955493 3 C pz
100 0.955281 4 C pz 158 0.954781 6 C pz
Vector 101 Occ=0.000000D+00 E= 1.091583D+00
MO Center= -4.0D-03, 2.9D-03, 2.3D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.584425 2 C s 130 7.584288 5 C s
14 -3.952040 1 C s 72 -3.956100 3 C s
101 -3.957665 4 C s 159 -3.950669 6 C s
39 2.666000 2 C s 126 2.666374 5 C s
53 2.308750 2 C dxx 140 2.309636 5 C dxx
Vector 102 Occ=0.000000D+00 E= 1.130679D+00
MO Center= -3.2D-03, 2.5D-03, 2.4D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.958514 2 C s 130 6.958406 5 C s
10 -4.415800 1 C s 68 -4.419376 3 C s
97 -4.418889 4 C s 155 -4.416561 6 C s
16 2.381923 1 C py 45 -2.388143 2 C py
103 -2.382205 4 C py 132 2.386554 5 C py
Vector 103 Occ=0.000000D+00 E= 1.189727D+00
MO Center= -5.0D-03, 3.3D-03, 2.3D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.716239 1 C s 68 11.722803 3 C s
97 -11.718010 4 C s 155 -11.721375 6 C s
69 -5.877053 3 C px 156 -5.878535 6 C px
39 -5.452288 2 C s 126 5.452352 5 C s
11 4.275374 1 C px 98 4.273384 4 C px
Vector 104 Occ=0.000000D+00 E= 1.204036D+00
MO Center= -3.0D-03, 2.3D-03, 1.2D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.706498 1 C s 68 -12.707931 3 C s
97 -12.712976 4 C s 155 12.701715 6 C s
40 7.516657 2 C px 127 7.520136 5 C px
69 3.998346 3 C px 156 3.993878 6 C px
41 -3.755540 2 C py 128 -3.749162 5 C py
Vector 105 Occ=0.000000D+00 E= 1.229802D+00
MO Center= -1.1D-02, 6.4D-03, 1.2D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.903916 2 C s 126 -9.903728 5 C s
10 4.863627 1 C s 68 4.859541 3 C s
97 -4.858631 4 C s 155 -4.864796 6 C s
43 -3.463095 2 C s 130 3.463332 5 C s
157 -3.375302 6 C py 70 -3.348304 3 C py
Vector 106 Occ=0.000000D+00 E= 1.237947D+00
MO Center= 2.1D-03, -1.2D-04, 1.7D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.892765 4 C px 11 -2.868584 1 C px
27 2.824610 1 C dyy 114 2.830898 4 C dyy
6 2.683980 1 C s 64 -2.687418 3 C s
93 2.687219 4 C s 151 -2.684027 6 C s
70 2.627473 3 C py 157 -2.599127 6 C py
Vector 107 Occ=0.000000D+00 E= 1.251145D+00
MO Center= -5.2D-03, 3.5D-03, 4.2D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.241823 2 C s 130 5.241471 5 C s
39 4.652799 2 C s 126 4.653672 5 C s
16 2.994602 1 C py 103 -2.994600 4 C py
73 2.687438 3 C px 160 -2.687408 6 C px
10 -2.343454 1 C s 155 -2.338346 6 C s
Vector 108 Occ=0.000000D+00 E= 1.265299D+00
MO Center= -3.7D-03, 2.6D-03, -1.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.244771 3 C dxz 171 -1.244237 6 C dxz
28 1.219766 1 C dyz 115 -1.220881 4 C dyz
57 -0.716870 2 C dyz 144 0.715304 5 C dyz
184 -0.657436 7 H pz 194 -0.657450 8 H pz
204 -0.657730 9 H pz 214 -0.657766 10 H pz
Vector 109 Occ=0.000000D+00 E= 1.274058D+00
MO Center= -4.0D-03, 2.9D-03, 6.8D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.498248 2 C dyz 144 1.498506 5 C dyz
26 -1.261225 1 C dxz 113 -1.261556 4 C dxz
86 -1.040364 3 C dyz 173 -1.038313 6 C dyz
55 0.747351 2 C dxz 142 0.748404 5 C dxz
84 0.716433 3 C dxz 171 0.717101 6 C dxz
Vector 110 Occ=0.000000D+00 E= 1.303247D+00
MO Center= -1.5D-02, 8.5D-03, 5.7D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.292629 2 C s 126 -6.291583 5 C s
11 -3.491730 1 C px 98 -3.417348 4 C px
43 -3.101781 2 C s 130 3.101313 5 C s
157 -3.082924 6 C py 70 -3.024183 3 C py
41 2.489548 2 C py 128 2.405214 5 C py
Vector 111 Occ=0.000000D+00 E= 1.304108D+00
MO Center= -2.3D-03, 1.8D-03, 1.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.595893 2 C px 127 3.603110 5 C px
10 2.518001 1 C s 155 2.524341 6 C s
68 -2.490967 3 C s 97 -2.494930 4 C s
11 2.305883 1 C px 98 2.305430 4 C px
83 1.880638 3 C dxy 170 -1.879412 6 C dxy
Vector 112 Occ=0.000000D+00 E= 1.306119D+00
MO Center= -3.9D-03, 2.9D-03, -1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.976883 1 C dyz 115 -1.977270 4 C dyz
86 -1.477628 3 C dyz 173 1.477815 6 C dyz
84 -1.366231 3 C dxz 171 1.364663 6 C dxz
184 -0.629064 7 H pz 194 0.630240 8 H pz
204 -0.629682 9 H pz 214 0.629797 10 H pz
Vector 113 Occ=0.000000D+00 E= 1.310088D+00
MO Center= 7.6D-03, -2.8D-03, 1.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 17.893108 2 C px 127 -17.887257 5 C px
10 9.914289 1 C s 68 -9.891578 3 C s
97 9.889088 4 C s 155 -9.916221 6 C s
41 -8.923784 2 C py 128 8.934633 5 C py
98 -8.118418 4 C px 11 8.077521 1 C px
Vector 114 Occ=0.000000D+00 E= 1.349548D+00
MO Center= -4.3D-03, 3.0D-03, 4.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.744026 2 C dxz 142 2.744537 5 C dxz
84 1.592269 3 C dxz 171 1.593515 6 C dxz
26 1.438337 1 C dxz 113 1.437617 4 C dxz
57 -1.369918 2 C dyz 144 -1.369094 5 C dyz
28 -0.912298 1 C dyz 115 -0.910913 4 C dyz
Vector 115 Occ=0.000000D+00 E= 1.357547D+00
MO Center= -5.6D-03, 3.6D-03, 3.3D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.252948 2 C s 130 -16.253151 5 C s
39 15.942876 2 C s 126 15.942277 5 C s
10 -9.485948 1 C s 68 -9.492158 3 C s
97 -9.478490 4 C s 155 -9.498227 6 C s
14 7.426009 1 C s 72 7.435848 3 C s
Vector 116 Occ=0.000000D+00 E= 1.369433D+00
MO Center= -4.0D-03, 2.9D-03, 3.0D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 27.662199 1 C s 68 -27.657882 3 C s
97 27.662219 4 C s 155 -27.657781 6 C s
40 14.284673 2 C px 127 -14.281238 5 C px
69 9.798039 3 C px 156 -9.802019 6 C px
12 -8.331296 1 C py 99 8.328693 4 C py
Vector 117 Occ=0.000000D+00 E= 1.438531D+00
MO Center= -5.2D-03, 3.5D-03, 1.2D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.384938 2 C s 126 9.382778 5 C s
69 2.574131 3 C px 156 -2.576454 6 C px
177 -1.988163 7 H s 187 -1.988694 8 H s
197 -1.988580 9 H s 207 -1.987944 10 H s
11 -1.930301 1 C px 98 1.926812 4 C px
Vector 118 Occ=0.000000D+00 E= 1.459957D+00
MO Center= -3.9D-03, 2.8D-03, 1.8D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.179053 2 C s 126 -12.179187 5 C s
12 5.207687 1 C py 99 5.214398 4 C py
69 4.554377 3 C px 156 4.549892 6 C px
43 -3.512333 2 C s 130 3.512540 5 C s
177 -3.507509 7 H s 187 -3.510031 8 H s
Vector 119 Occ=0.000000D+00 E= 1.489551D+00
MO Center= -4.4D-03, 3.0D-03, -8.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 35.442373 2 C s 126 -35.442981 5 C s
10 -22.341790 1 C s 68 -22.356064 3 C s
97 22.355837 4 C s 155 22.341946 6 C s
69 6.657473 3 C px 156 6.660221 6 C px
35 -6.552111 2 C s 122 6.552112 5 C s
Vector 120 Occ=0.000000D+00 E= 1.500630D+00
MO Center= -4.3D-03, 3.0D-03, 1.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.466820 1 C dyz 115 2.465279 4 C dyz
84 2.187542 3 C dxz 171 2.189267 6 C dxz
46 -1.844938 2 C pz 133 1.844944 5 C pz
42 1.659434 2 C pz 129 -1.659504 5 C pz
57 -1.494793 2 C dyz 144 -1.496421 5 C dyz
Vector 121 Occ=0.000000D+00 E= 1.525369D+00
MO Center= -5.2D-03, 3.4D-03, 2.0D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.648315 1 C s 68 -4.649302 3 C s
97 -4.644921 4 C s 155 4.652376 6 C s
177 -2.538404 7 H s 187 2.536900 8 H s
197 2.537541 9 H s 207 -2.538389 10 H s
16 1.897000 1 C py 103 1.894737 4 C py
Vector 122 Occ=0.000000D+00 E= 1.544696D+00
MO Center= -4.3D-03, 3.1D-03, 1.2D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.513744 2 C px 127 6.512963 5 C px
68 -4.417633 3 C s 155 4.411735 6 C s
10 4.377678 1 C s 97 -4.386299 4 C s
41 -3.262897 2 C py 128 -3.260601 5 C py
27 2.678631 1 C dyy 114 -2.674463 4 C dyy
Vector 123 Occ=0.000000D+00 E= 1.546579D+00
MO Center= -2.6D-02, 1.4D-02, 3.6D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.998124 2 C s 126 -12.998593 5 C s
10 -11.167494 1 C s 155 11.153395 6 C s
68 -11.040183 3 C s 97 11.055178 4 C s
41 -6.145541 2 C py 128 -6.069627 5 C py
99 5.303132 4 C py 12 5.196192 1 C py
Vector 124 Occ=0.000000D+00 E= 1.549607D+00
MO Center= 1.8D-02, -8.2D-03, 3.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.657079 2 C px 131 -14.615398 5 C px
103 -9.953838 4 C py 16 9.869243 1 C py
132 7.345985 5 C py 45 -7.262179 2 C py
74 -7.265683 3 C py 161 7.147313 6 C py
73 -6.990057 3 C px 160 6.972157 6 C px
Vector 125 Occ=0.000000D+00 E= 1.553410D+00
MO Center= -2.9D-03, 2.3D-03, -3.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.330782 2 C dxz 142 -3.332104 5 C dxz
84 2.464950 3 C dxz 171 -2.460261 6 C dxz
26 1.999120 1 C dxz 113 -2.000692 4 C dxz
57 -1.663974 2 C dyz 144 1.660965 5 C dyz
28 -1.574931 1 C dyz 115 1.579001 4 C dyz
Vector 126 Occ=0.000000D+00 E= 1.632173D+00
MO Center= -4.7D-02, 2.4D-02, 1.2D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.976873 2 C s 126 -19.977493 5 C s
68 -12.051254 3 C s 97 12.052096 4 C s
10 -11.985491 1 C s 155 11.986019 6 C s
12 5.631041 1 C py 69 5.591087 3 C px
99 5.614351 4 C py 156 5.590496 6 C px
Vector 127 Occ=0.000000D+00 E= 1.646048D+00
MO Center= 3.9D-02, -1.9D-02, 5.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -3.438618 3 C dxy 170 -3.346949 6 C dxy
40 3.157389 2 C px 127 -3.108216 5 C px
10 2.129211 1 C s 155 -2.116390 6 C s
44 2.093479 2 C px 131 -2.075231 5 C px
97 1.806729 4 C s 114 1.804408 4 C dyy
Vector 128 Occ=0.000000D+00 E= 1.646942D+00
MO Center= -3.9D-03, 2.9D-03, 1.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.599161 2 C s 130 11.599077 5 C s
14 -3.774333 1 C s 72 -3.784474 3 C s
101 -3.781331 4 C s 159 -3.777714 6 C s
10 3.430013 1 C s 68 3.435668 3 C s
97 3.426681 4 C s 155 3.435076 6 C s
Vector 129 Occ=0.000000D+00 E= 1.805568D+00
MO Center= -3.6D-03, 2.7D-03, 1.0D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.065753 7 H s 186 -3.068228 8 H s
196 -3.068235 9 H s 206 -3.065433 10 H s
27 2.888362 1 C dyy 114 2.889763 4 C dyy
43 -2.392371 2 C s 82 2.400036 3 C dxx
130 -2.392467 5 C s 169 2.399850 6 C dxx
Vector 130 Occ=0.000000D+00 E= 1.829954D+00
MO Center= -3.9D-03, 3.0D-03, 2.6D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.681521 1 C dxy 112 3.681530 4 C dxy
176 -3.624292 7 H s 186 3.625758 8 H s
196 3.626049 9 H s 206 -3.623937 10 H s
10 3.355648 1 C s 40 3.356631 2 C px
68 -3.354060 3 C s 97 -3.356268 4 C s
Vector 131 Occ=0.000000D+00 E= 1.882639D+00
MO Center= -4.4D-03, 2.9D-03, 2.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.793438 1 C s 68 -7.799436 3 C s
97 7.798533 4 C s 155 -7.792537 6 C s
40 7.517396 2 C px 127 -7.519010 5 C px
69 4.501713 3 C px 156 -4.497901 6 C px
41 -3.754444 2 C py 128 3.748887 5 C py
Vector 132 Occ=0.000000D+00 E= 2.079681D+00
MO Center= -3.7D-03, 2.8D-03, 3.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.087137 2 C dxx 140 4.087681 5 C dxx
54 -3.668353 2 C dxy 141 -3.667119 5 C dxy
43 3.512184 2 C s 130 3.512237 5 C s
6 -2.478778 1 C s 64 -2.476782 3 C s
93 -2.476857 4 C s 151 -2.478234 6 C s
Vector 133 Occ=0.000000D+00 E= 2.231673D+00
MO Center= -9.0D-03, 5.3D-03, 3.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.902406 1 C s 151 -6.902377 6 C s
64 6.846186 3 C s 93 -6.846436 4 C s
27 6.694177 1 C dyy 169 -6.717644 6 C dxx
82 6.627636 3 C dxx 114 -6.609441 4 C dyy
176 -5.863796 7 H s 206 5.863931 10 H s
Vector 134 Occ=0.000000D+00 E= 2.270147D+00
MO Center= 4.2D-04, 6.6D-04, 8.2D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 11.036148 8 H s 196 -11.035974 9 H s
82 -10.960053 3 C dxx 176 -10.977264 7 H s
206 10.977301 10 H s 169 -10.894055 6 C dxx
114 10.423900 4 C dyy 27 10.358652 1 C dyy
25 -7.495394 1 C dxy 112 -7.525705 4 C dxy
Vector 135 Occ=0.000000D+00 E= 2.524505D+00
MO Center= -3.3D-03, 2.5D-03, 2.8D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.326188 2 C s 126 -15.326045 5 C s
10 -10.288457 1 C s 68 -10.310241 3 C s
97 10.310726 4 C s 155 10.287806 6 C s
176 -7.118249 7 H s 186 -7.141582 8 H s
196 7.141486 9 H s 206 7.118005 10 H s
Vector 136 Occ=0.000000D+00 E= 2.630002D+00
MO Center= -4.1D-03, 2.9D-03, 1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.630321 2 C pz 125 0.630248 5 C pz
9 0.623194 1 C pz 67 0.623386 3 C pz
96 0.623375 4 C pz 154 0.623214 6 C pz
34 -0.539362 2 C pz 121 -0.539353 5 C pz
5 -0.532981 1 C pz 63 -0.533173 3 C pz
Vector 137 Occ=0.000000D+00 E= 2.713161D+00
MO Center= -5.1D-03, 3.4D-03, 2.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.094491 7 H s 186 -2.094069 8 H s
196 -2.094219 9 H s 206 2.094765 10 H s
10 1.624255 1 C s 68 -1.625057 3 C s
97 -1.623053 4 C s 155 1.627448 6 C s
69 1.466731 3 C px 156 1.468428 6 C px
Vector 138 Occ=0.000000D+00 E= 2.722076D+00
MO Center= -4.2D-03, 3.0D-03, 2.2D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.680007 2 C pz 125 -0.679871 5 C pz
9 0.640295 1 C pz 67 0.640331 3 C pz
96 -0.640264 4 C pz 154 -0.640425 6 C pz
34 -0.565335 2 C pz 121 0.565253 5 C pz
5 -0.523625 1 C pz 63 -0.523667 3 C pz
Vector 139 Occ=0.000000D+00 E= 2.754319D+00
MO Center= -2.6D-03, 2.2D-03, 2.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.993539 2 C pz 125 0.993622 5 C pz
34 -0.749127 2 C pz 121 -0.749187 5 C pz
42 -0.514655 2 C pz 129 -0.514570 5 C pz
9 -0.488244 1 C pz 67 -0.489712 3 C pz
96 -0.489630 4 C pz 154 -0.488171 6 C pz
Vector 140 Occ=0.000000D+00 E= 2.807806D+00
MO Center= -5.6D-03, 3.7D-03, 1.6D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.856850 1 C pz 67 -0.855655 3 C pz
96 -0.855732 4 C pz 154 0.856791 6 C pz
5 -0.629060 1 C pz 63 0.628252 3 C pz
92 0.628297 4 C pz 150 -0.629003 6 C pz
55 0.620327 2 C dxz 142 0.620711 5 C dxz
Vector 141 Occ=0.000000D+00 E= 2.809611D+00
MO Center= -3.1D-03, 2.4D-03, 2.2D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.017199 2 C s 126 2.017618 5 C s
176 -1.748945 7 H s 186 -1.752100 8 H s
196 -1.751791 9 H s 206 -1.749665 10 H s
43 -1.685175 2 C s 130 -1.685120 5 C s
12 1.314017 1 C py 99 -1.316059 4 C py
Vector 142 Occ=0.000000D+00 E= 2.996893D+00
MO Center= -1.1D-02, 6.6D-03, 1.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.580248 1 C s 155 1.579191 6 C s
68 -1.547133 3 C s 97 -1.548163 4 C s
83 -0.998339 3 C dxy 170 0.994758 6 C dxy
25 0.886316 1 C dxy 112 -0.886084 4 C dxy
24 -0.697616 1 C dxx 111 0.693477 4 C dxx
Vector 143 Occ=0.000000D+00 E= 3.020099D+00
MO Center= 2.9D-03, -5.5D-04, 1.1D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.077948 2 C s 126 6.077654 5 C s
10 -2.847151 1 C s 68 -2.859262 3 C s
97 -2.859320 4 C s 155 -2.846550 6 C s
12 2.490747 1 C py 69 2.500616 3 C px
99 -2.496844 4 C py 156 -2.497415 6 C px
Vector 144 Occ=0.000000D+00 E= 3.124716D+00
MO Center= -4.5D-03, 3.1D-03, 2.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675283 2 C dxz 142 -1.675420 5 C dxz
84 1.186602 3 C dxz 171 -1.186038 6 C dxz
9 1.128756 1 C pz 67 -1.128014 3 C pz
96 1.128151 4 C pz 154 -1.128953 6 C pz
28 -0.965786 1 C dyz 115 0.966847 4 C dyz
Vector 145 Occ=0.000000D+00 E= 3.129281D+00
MO Center= -3.9D-04, 1.1D-03, 1.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.830167 3 C dxz 165 0.827939 6 C dxz
109 -0.738103 4 C dyz 22 -0.733745 1 C dyz
39 -0.547639 2 C s 55 0.549640 2 C dxz
126 0.547147 5 C s 142 0.548585 5 C dxz
49 -0.443658 2 C dxz 136 -0.445280 5 C dxz
Vector 146 Occ=0.000000D+00 E= 3.146005D+00
MO Center= -4.8D-03, 3.2D-03, 1.4D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.086366 2 C s 130 4.086446 5 C s
54 1.839614 2 C dxy 141 1.837158 5 C dxy
14 -1.688203 1 C s 72 -1.687028 3 C s
101 -1.690741 4 C s 159 -1.684272 6 C s
176 -1.641364 7 H s 186 -1.638686 8 H s
Vector 147 Occ=0.000000D+00 E= 3.164338D+00
MO Center= 1.4D-03, 2.2D-04, 3.7D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.863940 7 H s 186 1.862151 8 H s
196 1.861527 9 H s 206 1.863600 10 H s
35 1.602496 2 C s 43 1.608492 2 C s
122 1.602190 5 C s 130 1.608445 5 C s
53 1.501395 2 C dxx 140 1.503665 5 C dxx
Vector 148 Occ=0.000000D+00 E= 3.165368D+00
MO Center= -3.3D-03, 2.5D-03, 1.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.264036 2 C pz 125 -1.264007 5 C pz
28 0.868615 1 C dyz 115 0.871328 4 C dyz
84 0.849748 3 C dxz 171 0.847437 6 C dxz
34 -0.768469 2 C pz 121 0.768453 5 C pz
9 -0.656598 1 C pz 67 -0.659596 3 C pz
Vector 149 Occ=0.000000D+00 E= 3.190257D+00
MO Center= 6.6D-03, -2.4D-03, 1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.708625 4 C dyz 22 0.702716 1 C dyz
80 0.693406 3 C dyz 138 -0.682221 5 C dyz
51 0.678379 2 C dyz 167 -0.678060 6 C dyz
115 0.464172 4 C dyz 28 -0.457321 1 C dyz
165 -0.369406 6 C dxz 78 0.365165 3 C dxz
Vector 150 Occ=0.000000D+00 E= 3.211554D+00
MO Center= -1.0D-02, 6.0D-03, 1.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.197679 1 C s 68 -1.199803 3 C s
97 -1.198771 4 C s 155 1.198059 6 C s
36 0.943360 2 C px 123 0.940500 5 C px
69 0.805510 3 C px 156 0.799704 6 C px
127 0.765367 5 C px 40 0.761141 2 C px
Vector 151 Occ=0.000000D+00 E= 3.219164D+00
MO Center= -1.8D-02, 9.7D-03, 2.0D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.914854 6 C dyz 80 -0.904380 3 C dyz
55 0.855966 2 C dxz 142 0.858231 5 C dxz
20 0.742065 1 C dxz 107 0.736936 4 C dxz
39 0.550982 2 C s 126 -0.550996 5 C s
22 0.535447 1 C dyz 109 0.524768 4 C dyz
Vector 152 Occ=0.000000D+00 E= 3.226580D+00
MO Center= -1.6D-02, 8.8D-03, 7.6D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.881395 1 C s 155 -3.880908 6 C s
68 -3.769637 3 C s 97 3.769405 4 C s
176 3.125707 7 H s 206 -3.124370 10 H s
186 -3.078407 8 H s 196 3.079666 9 H s
12 -2.951047 1 C py 99 2.889735 4 C py
Vector 153 Occ=0.000000D+00 E= 3.255508D+00
MO Center= 6.6D-03, -2.4D-03, 2.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 26.383322 2 C s 126 -26.383029 5 C s
10 -14.845316 1 C s 68 -14.903996 3 C s
97 14.903979 4 C s 155 14.845093 6 C s
69 8.353971 3 C px 156 8.319508 6 C px
12 8.099002 1 C py 99 8.131751 4 C py
Vector 154 Occ=0.000000D+00 E= 3.269392D+00
MO Center= -4.9D-03, 3.3D-03, 2.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.784186 1 C dxz 107 -0.782856 4 C dxz
84 -0.706764 3 C dxz 171 0.705166 6 C dxz
49 -0.692397 2 C dxz 136 0.692670 5 C dxz
78 0.652696 3 C dxz 165 -0.653306 6 C dxz
55 0.623896 2 C dxz 142 -0.623723 5 C dxz
Vector 155 Occ=0.000000D+00 E= 3.342651D+00
MO Center= -1.2D-02, 6.9D-03, 2.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.628485 1 C s 64 1.623184 3 C s
93 1.623169 4 C s 151 1.628892 6 C s
53 -1.138110 2 C dxx 140 -1.140789 5 C dxx
10 -1.050398 1 C s 155 -1.052756 6 C s
68 -1.035946 3 C s 97 -1.036043 4 C s
Vector 156 Occ=0.000000D+00 E= 3.383239D+00
MO Center= -8.5D-04, 1.3D-03, 1.7D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.992931 2 C px 127 3.992686 5 C px
10 3.853441 1 C s 68 -3.849986 3 C s
97 -3.852370 4 C s 155 3.853528 6 C s
41 -1.991392 2 C py 128 -1.992870 5 C py
11 1.761763 1 C px 98 1.761552 4 C px
Vector 157 Occ=0.000000D+00 E= 3.392538D+00
MO Center= -5.5D-03, 3.6D-03, -1.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.094381 2 C dyz 138 1.094905 5 C dyz
57 -0.862758 2 C dyz 144 -0.863430 5 C dyz
49 0.546655 2 C dxz 136 0.545718 5 C dxz
28 -0.524556 1 C dyz 84 -0.520580 3 C dxz
115 -0.522195 4 C dyz 171 -0.522493 6 C dxz
Vector 158 Occ=0.000000D+00 E= 3.399400D+00
MO Center= 2.7D-03, -4.7D-04, 2.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.758203 3 C s 155 3.750099 6 C s
10 3.702378 1 C s 97 -3.709663 4 C s
40 3.236724 2 C px 127 3.237196 5 C px
41 -1.618090 2 C py 128 -1.616836 5 C py
69 1.533828 3 C px 156 1.532022 6 C px
Vector 159 Occ=0.000000D+00 E= 3.402024D+00
MO Center= -7.1D-03, 4.6D-03, 5.3D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.069714 1 C s 68 10.030636 3 C s
97 -10.044337 4 C s 155 -10.055840 6 C s
39 -6.668231 2 C s 126 6.668251 5 C s
12 -4.690376 1 C py 99 -4.679918 4 C py
69 -4.090394 3 C px 156 -4.103093 6 C px
Vector 160 Occ=0.000000D+00 E= 3.412279D+00
MO Center= -3.9D-03, 2.7D-03, 2.0D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.290128 1 C s 68 -6.297663 3 C s
97 6.297613 4 C s 155 -6.290195 6 C s
12 -3.099117 1 C py 69 3.097201 3 C px
99 3.103182 4 C py 156 -3.095657 6 C px
40 2.710834 2 C px 127 -2.711390 5 C px
Vector 161 Occ=0.000000D+00 E= 3.423348D+00
MO Center= -3.8D-03, 2.7D-03, 1.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.840269 1 C dxz 107 -0.840442 4 C dxz
80 0.697354 3 C dyz 167 -0.697845 6 C dyz
51 -0.680482 2 C dyz 138 0.681717 5 C dyz
42 0.568343 2 C pz 129 0.568228 5 C pz
26 -0.550348 1 C dxz 113 0.552149 4 C dxz
Vector 162 Occ=0.000000D+00 E= 3.462152D+00
MO Center= -2.4D-03, 2.1D-03, 2.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.832271 2 C dyz 138 -0.831068 5 C dyz
84 0.802947 3 C dxz 171 -0.802175 6 C dxz
78 -0.715605 3 C dxz 165 0.714973 6 C dxz
28 0.689952 1 C dyz 115 -0.690193 4 C dyz
57 -0.655746 2 C dyz 144 0.653805 5 C dyz
Vector 163 Occ=0.000000D+00 E= 3.480182D+00
MO Center= -3.9D-03, 2.9D-03, 3.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.813593 1 C s 68 -6.839099 3 C s
97 6.838710 4 C s 155 -6.813518 6 C s
12 -3.854821 1 C py 99 3.863151 4 C py
69 3.677833 3 C px 156 -3.670600 6 C px
40 3.344764 2 C px 127 -3.346062 5 C px
Vector 164 Occ=0.000000D+00 E= 3.501926D+00
MO Center= -1.9D-01, 9.7D-02, -9.3D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.005439 1 C dyz 22 0.941287 1 C dyz
115 0.934758 4 C dyz 173 -0.923297 6 C dyz
167 0.911574 6 C dyz 109 -0.857996 4 C dyz
86 0.683966 3 C dyz 84 0.654988 3 C dxz
80 -0.648652 3 C dyz 78 -0.585540 3 C dxz
Vector 165 Occ=0.000000D+00 E= 3.503607D+00
MO Center= 1.9D-01, -9.1D-02, 2.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.050389 3 C dyz 107 0.997037 4 C dxz
86 -0.966077 3 C dyz 113 -0.922627 4 C dxz
20 0.912107 1 C dxz 26 -0.843584 1 C dxz
167 0.831576 6 C dyz 173 -0.740874 6 C dyz
42 0.429403 2 C pz 129 -0.429249 5 C pz
Vector 166 Occ=0.000000D+00 E= 3.528340D+00
MO Center= -7.2D-03, 4.4D-03, 3.1D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.434976 2 C s 126 -14.435091 5 C s
10 -12.245180 1 C s 68 -12.189388 3 C s
97 12.189331 4 C s 155 12.245547 6 C s
12 4.618783 1 C py 99 4.618844 4 C py
69 4.534728 3 C px 156 4.556911 6 C px
Vector 167 Occ=0.000000D+00 E= 3.559620D+00
MO Center= -1.4D-03, 1.6D-03, 5.3D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.432735 5 C px 40 5.405358 2 C px
25 -4.532626 1 C dxy 112 -4.535031 4 C dxy
68 -4.458887 3 C s 97 4.459248 4 C s
169 -4.396586 6 C dxx 82 -4.366206 3 C dxx
10 4.283610 1 C s 155 -4.283405 6 C s
Vector 168 Occ=0.000000D+00 E= 3.581096D+00
MO Center= -5.2D-03, 3.6D-03, 2.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.041233 2 C s 126 4.038091 5 C s
43 -2.511510 2 C s 130 -2.511560 5 C s
10 -1.906060 1 C s 68 -1.906147 3 C s
97 -1.903738 4 C s 155 -1.904600 6 C s
35 -1.664611 2 C s 122 -1.664469 5 C s
Vector 169 Occ=0.000000D+00 E= 3.618745D+00
MO Center= -1.2D-03, 1.4D-03, 1.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.474134 1 C dyz 115 1.477073 4 C dyz
84 1.445181 3 C dxz 171 1.440815 6 C dxz
42 1.373377 2 C pz 129 -1.373359 5 C pz
57 -1.013622 2 C dyz 144 -1.010177 5 C dyz
13 -0.942497 1 C pz 71 -0.945536 3 C pz
Vector 170 Occ=0.000000D+00 E= 3.632592D+00
MO Center= -5.7D-03, 3.8D-03, 3.3D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.471829 2 C dxz 142 1.471868 5 C dxz
49 -1.178067 2 C dxz 136 -1.178133 5 C dxz
57 -0.735289 2 C dyz 144 -0.734307 5 C dyz
26 0.624904 1 C dxz 113 0.622844 4 C dxz
51 0.588390 2 C dyz 138 0.587808 5 C dyz
Vector 171 Occ=0.000000D+00 E= 3.662325D+00
MO Center= -3.6D-03, 2.5D-03, 2.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.744981 2 C s 126 -6.745623 5 C s
27 -3.896781 1 C dyy 114 3.906063 4 C dyy
82 -3.490471 3 C dxx 169 3.481111 6 C dxx
6 -3.383915 1 C s 64 -3.393476 3 C s
93 3.393576 4 C s 151 3.383793 6 C s
Vector 172 Occ=0.000000D+00 E= 3.693546D+00
MO Center= -5.8D-03, 3.7D-03, 3.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.004644 2 C dxz 142 -2.003376 5 C dxz
49 -1.154477 2 C dxz 136 1.153852 5 C dxz
57 -0.998764 2 C dyz 144 1.001286 5 C dyz
26 0.982283 1 C dxz 113 -0.981130 4 C dxz
171 -0.889680 6 C dxz 84 0.884409 3 C dxz
Vector 173 Occ=0.000000D+00 E= 3.706546D+00
MO Center= -3.8D-03, 3.1D-03, 2.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.326988 2 C s 130 5.327342 5 C s
53 4.053471 2 C dxx 140 4.053839 5 C dxx
54 -3.600289 2 C dxy 141 -3.598887 5 C dxy
6 -2.846798 1 C s 64 -2.842679 3 C s
93 -2.841352 4 C s 151 -2.845047 6 C s
Vector 174 Occ=0.000000D+00 E= 3.718442D+00
MO Center= 6.6D-04, 2.6D-04, 2.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.510213 2 C s 126 -11.509058 5 C s
10 -7.399871 1 C s 68 -7.424533 3 C s
97 7.426243 4 C s 155 7.398655 6 C s
82 5.631539 3 C dxx 169 -5.594277 6 C dxx
186 -5.152065 8 H s 196 5.154898 9 H s
Vector 175 Occ=0.000000D+00 E= 3.739055D+00
MO Center= -4.6D-03, 3.4D-03, 1.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.991122 1 C dxy 112 -1.991348 4 C dxy
186 -1.866893 8 H s 82 1.851263 3 C dxx
176 1.855702 7 H s 196 -1.858167 9 H s
206 1.859781 10 H s 169 -1.844341 6 C dxx
54 1.731107 2 C dxy 141 -1.727687 5 C dxy
Vector 176 Occ=0.000000D+00 E= 3.760520D+00
MO Center= -6.3D-03, 3.8D-03, 2.7D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.062735 1 C s 68 -8.038869 3 C s
97 8.039744 4 C s 155 -8.063339 6 C s
27 -5.442898 1 C dyy 114 -5.422788 4 C dyy
82 5.367724 3 C dxx 169 5.394354 6 C dxx
176 4.738193 7 H s 186 -4.716841 8 H s
Vector 177 Occ=0.000000D+00 E= 3.899723D+00
MO Center= -5.1D-03, 3.4D-03, 1.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.382734 2 C s 126 -6.382520 5 C s
54 -4.946210 2 C dxy 141 4.944361 5 C dxy
83 4.483562 3 C dxy 170 -4.487267 6 C dxy
53 4.359150 2 C dxx 140 -4.360416 5 C dxx
176 -3.869807 7 H s 186 -3.864156 8 H s
Vector 178 Occ=0.000000D+00 E= 3.944454D+00
MO Center= -4.3D-03, 2.8D-03, 2.5D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.646698 2 C s 126 -0.646690 5 C s
181 -0.568869 7 H pz 191 0.568921 8 H pz
201 0.568878 9 H pz 211 -0.569066 10 H pz
84 0.472307 3 C dxz 171 0.474182 6 C dxz
184 0.462681 7 H pz 194 -0.463105 8 H pz
Vector 179 Occ=0.000000D+00 E= 3.966515D+00
MO Center= -5.8D-03, 3.5D-03, 2.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.573734 7 H pz 191 0.573286 8 H pz
201 0.573209 9 H pz 211 0.573974 10 H pz
184 -0.507092 7 H pz 194 -0.507724 8 H pz
204 -0.507889 9 H pz 214 -0.507433 10 H pz
22 -0.482138 1 C dyz 28 0.481684 1 C dyz
Vector 180 Occ=0.000000D+00 E= 3.969677D+00
MO Center= -2.3D-03, 2.2D-03, 7.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -5.475150 7 H s 186 5.482501 8 H s
196 -5.483321 9 H s 206 5.473791 10 H s
27 5.427606 1 C dyy 114 5.435339 4 C dyy
82 -4.770613 3 C dxx 169 -4.763210 6 C dxx
6 3.731376 1 C s 64 -3.738033 3 C s
Vector 181 Occ=0.000000D+00 E= 3.982996D+00
MO Center= -1.7D-02, 9.7D-03, 3.9D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.615518 3 C dxz 171 -0.617858 6 C dxz
181 -0.580959 7 H pz 211 0.580421 10 H pz
191 0.575984 8 H pz 201 -0.576415 9 H pz
28 -0.554776 1 C dyz 115 0.553271 4 C dyz
184 0.539896 7 H pz 214 -0.539466 10 H pz
Vector 182 Occ=0.000000D+00 E= 3.984753D+00
MO Center= -4.6D-03, 3.1D-03, 2.7D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.348478 1 C s 68 -4.345246 3 C s
97 -4.346119 4 C s 155 4.347482 6 C s
40 2.706070 2 C px 127 2.706463 5 C px
41 -1.350483 2 C py 128 -1.350092 5 C py
11 1.297427 1 C px 98 1.297110 4 C px
Vector 183 Occ=0.000000D+00 E= 4.007890D+00
MO Center= 8.9D-03, -3.4D-03, 3.5D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.611441 8 H pz 201 -0.611469 9 H pz
181 0.607502 7 H pz 211 -0.607310 10 H pz
194 -0.566281 8 H pz 204 0.566287 9 H pz
184 -0.562535 7 H pz 214 0.562353 10 H pz
13 0.432569 1 C pz 71 0.434077 3 C pz
Vector 184 Occ=0.000000D+00 E= 4.032700D+00
MO Center= -1.9D-02, 1.1D-02, 9.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.660498 7 H s 206 3.661720 10 H s
186 3.602530 8 H s 196 3.601151 9 H s
27 -2.867004 1 C dyy 169 -2.849265 6 C dxx
114 -2.833595 4 C dyy 82 -2.819482 3 C dxx
39 -2.742052 2 C s 126 -2.741688 5 C s
Vector 185 Occ=0.000000D+00 E= 4.046296D+00
MO Center= 1.1D-02, -4.6D-03, 1.9D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -2.737166 8 H s 196 -2.738409 9 H s
176 2.650210 7 H s 206 2.649732 10 H s
65 1.565156 3 C px 152 1.528401 6 C px
95 -1.502364 4 C py 114 1.507208 4 C dyy
8 -1.463404 1 C py 27 -1.440047 1 C dyy
Vector 186 Occ=0.000000D+00 E= 4.088079D+00
MO Center= -3.4D-03, 2.5D-03, 2.9D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.490692 1 C s 68 2.494433 3 C s
97 2.493388 4 C s 155 2.491973 6 C s
39 -2.057274 2 C s 126 -2.057655 5 C s
43 2.044110 2 C s 130 2.044138 5 C s
53 1.580220 2 C dxx 140 1.579725 5 C dxx
Vector 187 Occ=0.000000D+00 E= 4.183070D+00
MO Center= -6.2D-03, 4.0D-03, 2.9D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.910059 3 C py 157 1.912699 6 C py
11 1.450563 1 C px 54 -1.453152 2 C dxy
98 1.445337 4 C px 141 1.451709 5 C dxy
53 1.365630 2 C dxx 140 -1.366501 5 C dxx
12 1.253421 1 C py 99 1.255992 4 C py
Vector 188 Occ=0.000000D+00 E= 4.194531D+00
MO Center= -6.0D-03, 3.8D-03, 2.2D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.186281 2 C px 127 -9.185883 5 C px
10 8.412787 1 C s 68 -8.382857 3 C s
97 8.382850 4 C s 155 -8.412379 6 C s
11 4.757249 1 C px 98 -4.753642 4 C px
41 -4.583770 2 C py 128 4.584484 5 C py
Vector 189 Occ=0.000000D+00 E= 4.216033D+00
MO Center= -1.6D-03, 1.7D-03, 3.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.229089 2 C s 126 -7.228888 5 C s
82 5.407063 3 C dxx 169 -5.377365 6 C dxx
186 -5.305557 8 H s 196 5.305166 9 H s
176 -5.275674 7 H s 206 5.276001 10 H s
114 -5.202351 4 C dyy 27 5.172687 1 C dyy
Vector 190 Occ=0.000000D+00 E= 4.257784D+00
MO Center= -3.1D-03, 2.5D-03, 2.0D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.847291 3 C dxx 169 1.845178 6 C dxx
36 1.742693 2 C px 123 1.743080 5 C px
176 -1.471998 7 H s 186 1.472897 8 H s
196 1.473618 9 H s 206 -1.471110 10 H s
27 1.447739 1 C dyy 114 -1.449033 4 C dyy
Vector 191 Occ=0.000000D+00 E= 4.454133D+00
MO Center= -1.9D-02, 1.0D-02, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.191191 2 C s 126 -5.191327 5 C s
10 -3.572715 1 C s 155 3.572584 6 C s
68 -3.520858 3 C s 97 3.521116 4 C s
176 2.147688 7 H s 206 -2.147298 10 H s
186 2.123933 8 H s 196 -2.124048 9 H s
Vector 192 Occ=0.000000D+00 E= 4.505699D+00
MO Center= 1.2D-02, -5.2D-03, 1.9D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.447177 2 C px 131 -3.454406 5 C px
68 -3.079143 3 C s 97 3.079114 4 C s
10 3.036919 1 C s 155 -3.036812 6 C s
16 2.097830 1 C py 103 -2.096403 4 C py
95 -1.860924 4 C py 186 1.868622 8 H s
Vector 193 Occ=0.000000D+00 E= 4.635885D+00
MO Center= -4.7D-03, 3.2D-03, 2.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.340165 2 C s 130 4.340146 5 C s
10 1.985552 1 C s 68 1.985872 3 C s
97 1.985680 4 C s 155 1.985892 6 C s
39 -1.794875 2 C s 126 -1.795022 5 C s
176 -1.776812 7 H s 186 -1.778400 8 H s
Vector 194 Occ=0.000000D+00 E= 4.835327D+00
MO Center= -8.0D-03, 4.9D-03, 1.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.366188 2 C px 131 -3.367389 5 C px
36 -2.885766 2 C px 123 2.888457 5 C px
82 2.665848 3 C dxx 169 2.646002 6 C dxx
25 2.579060 1 C dxy 112 2.590037 4 C dxy
16 2.217929 1 C py 103 -2.215281 4 C py
Vector 195 Occ=0.000000D+00 E= 4.911219D+00
MO Center= -5.4D-03, 3.5D-03, 2.7D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.718013 1 C s 68 -2.718261 3 C s
97 -2.718371 4 C s 155 2.717940 6 C s
40 2.498278 2 C px 127 2.498950 5 C px
41 -1.247083 2 C py 82 -1.242830 3 C dxx
128 -1.246720 5 C py 169 1.245806 6 C dxx
Vector 196 Occ=0.000000D+00 E= 4.933641D+00
MO Center= -2.9D-03, 2.2D-03, 2.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.571436 2 C dxx 140 2.572021 5 C dxx
54 -2.049436 2 C dxy 141 -2.048405 5 C dxy
35 1.996639 2 C s 122 1.996881 5 C s
6 -1.637629 1 C s 64 -1.636550 3 C s
93 -1.636491 4 C s 151 -1.638540 6 C s
Vector 197 Occ=0.000000D+00 E= 4.999456D+00
MO Center= -1.9D-02, 1.1D-02, 2.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.563568 1 C dyy 114 -3.486324 4 C dyy
169 -3.054814 6 C dxx 176 -3.017294 7 H s
206 3.017329 10 H s 82 2.969178 3 C dxx
186 -2.953445 8 H s 196 2.953252 9 H s
170 -2.589188 6 C dxy 83 2.553008 3 C dxy
Vector 198 Occ=0.000000D+00 E= 5.030379D+00
MO Center= 1.3D-02, -5.7D-03, 2.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.165993 2 C px 127 -4.168238 5 C px
82 -3.796141 3 C dxx 169 -3.732999 6 C dxx
114 3.646219 4 C dyy 27 3.571850 1 C dyy
186 2.874023 8 H s 196 -2.873871 9 H s
176 -2.808435 7 H s 206 2.808498 10 H s
Vector 199 Occ=0.000000D+00 E= 5.105152D+00
MO Center= -1.4D-03, 1.6D-03, 2.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.973955 2 C dxx 140 -3.977057 5 C dxx
54 -3.911413 2 C dxy 141 3.906785 5 C dxy
6 -2.355957 1 C s 64 -2.359919 3 C s
93 2.360047 4 C s 151 2.355928 6 C s
35 2.094283 2 C s 122 -2.094315 5 C s
Vector 200 Occ=0.000000D+00 E= 8.479777D+00
MO Center= -2.1D-03, 1.9D-03, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.222688 1 C s 64 3.229765 3 C s
93 3.229693 4 C s 151 3.222725 6 C s
35 3.106031 2 C s 122 3.105946 5 C s
39 1.998709 2 C s 126 1.998618 5 C s
43 -1.880887 2 C s 130 -1.880878 5 C s
Vector 201 Occ=0.000000D+00 E= 8.706954D+00
MO Center= -4.3D-03, 3.0D-03, 1.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.540998 1 C s 64 -3.537515 3 C s
93 -3.538548 4 C s 151 3.539925 6 C s
10 2.863554 1 C s 68 -2.865441 3 C s
97 -2.865938 4 C s 155 2.862964 6 C s
21 -1.628759 1 C dyy 108 1.628222 4 C dyy
Vector 202 Occ=0.000000D+00 E= 8.715521D+00
MO Center= -6.5D-03, 4.1D-03, 2.5D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.563752 2 C s 126 -4.563730 5 C s
35 3.889084 2 C s 122 -3.889091 5 C s
6 2.300599 1 C s 64 2.293083 3 C s
93 -2.291395 4 C s 151 -2.302447 6 C s
52 -1.876954 2 C dzz 139 1.876958 5 C dzz
Vector 203 Occ=0.000000D+00 E= 8.903046D+00
MO Center= -8.0D-03, 4.9D-03, 1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.592771 1 C s 155 -4.592715 6 C s
68 -4.566884 3 C s 97 4.566963 4 C s
44 3.730434 2 C px 131 -3.730738 5 C px
6 3.062282 1 C s 64 -3.053517 3 C s
93 3.053600 4 C s 151 -3.062222 6 C s
Vector 204 Occ=0.000000D+00 E= 8.964721D+00
MO Center= 2.2D-03, -1.4D-04, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.771188 2 C s 126 -6.770721 5 C s
68 -5.165610 3 C s 97 5.165286 4 C s
10 -5.136476 1 C s 155 5.136216 6 C s
64 -2.728953 3 C s 93 2.728777 4 C s
6 -2.709453 1 C s 151 2.709175 6 C s
Vector 205 Occ=0.000000D+00 E= 9.023737D+00
MO Center= -5.8D-03, 3.7D-03, 2.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.830610 2 C s 130 5.830622 5 C s
39 -5.111338 2 C s 126 -5.112048 5 C s
35 -3.659374 2 C s 122 -3.659643 5 C s
10 2.962910 1 C s 68 2.954438 3 C s
97 2.954917 4 C s 155 2.963381 6 C s
Vector 206 Occ=0.000000D+00 E= 3.425113D+01
MO Center= -3.9D-03, 2.8D-03, 2.7D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.606387 2 C s 130 4.606396 5 C s
39 -3.975205 2 C s 126 -3.975248 5 C s
35 -3.162304 2 C s 122 -3.162276 5 C s
31 2.538044 2 C s 118 2.538032 5 C s
6 -2.426874 1 C s 64 -2.428000 3 C s
Vector 207 Occ=0.000000D+00 E= 3.478599D+01
MO Center= -4.1D-03, 2.9D-03, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.169011 1 C s 64 -3.168223 3 C s
93 -3.168274 4 C s 151 3.168920 6 C s
10 3.141063 1 C s 68 -3.140943 3 C s
97 -3.141071 4 C s 155 3.141030 6 C s
2 -2.243274 1 C s 60 2.243117 3 C s
Vector 208 Occ=0.000000D+00 E= 3.595732D+01
MO Center= -5.9D-03, 3.8D-03, 2.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.620593 2 C s 122 -3.620626 5 C s
39 3.434241 2 C s 126 -3.434332 5 C s
31 -2.477818 2 C s 118 2.477853 5 C s
10 2.368368 1 C s 68 2.362837 3 C s
97 -2.362689 4 C s 155 -2.368402 6 C s
Vector 209 Occ=0.000000D+00 E= 3.645169D+01
MO Center= -4.3D-03, 3.0D-03, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.563589 2 C s 130 -5.563571 5 C s
39 5.342386 2 C s 126 5.342414 5 C s
10 -3.654219 1 C s 68 -3.653547 3 C s
97 -3.651030 4 C s 155 -3.656834 6 C s
6 -3.223750 1 C s 64 -3.224745 3 C s
Vector 210 Occ=0.000000D+00 E= 3.649001D+01
MO Center= -3.8D-03, 2.8D-03, 1.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.693617 1 C s 68 -4.689958 3 C s
97 4.691977 4 C s 155 -4.691503 6 C s
44 3.850454 2 C px 131 -3.851194 5 C px
6 3.747519 1 C s 64 -3.747110 3 C s
93 3.748878 4 C s 151 -3.745599 6 C s
Vector 211 Occ=0.000000D+00 E= 3.720919D+01
MO Center= -2.5D-03, 2.1D-03, 2.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.700747 2 C s 126 -6.700825 5 C s
10 -4.248988 1 C s 68 -4.257226 3 C s
97 4.257039 4 C s 155 4.249275 6 C s
6 -3.735841 1 C s 64 -3.744958 3 C s
93 3.744997 4 C s 151 3.735880 6 C s
center of mass
--------------
x = -0.00774278 y = 0.00551563 z = 0.00039491
moments of inertia (a.u.)
------------------
218.545297247939 89.849755680760 0.314616674295
89.849755680760 353.765909145999 1.238238063129
0.314616674295 1.238238063129 572.291214027227
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 0.000622 0.155171 0.155171 -0.309721
1 0 1 0 -0.000395 -0.110497 -0.110497 0.220600
1 0 0 1 0.000133 -0.008047 -0.008047 0.016226
2 2 0 0 -22.586531 -114.686223 -114.686223 206.785914
2 1 1 0 -1.136964 25.543892 25.543892 -52.224749
2 1 0 1 -0.006443 0.088244 0.088244 -0.182932
2 0 2 0 -24.298045 -76.244540 -76.244540 128.191036
2 0 1 1 -0.022798 0.349318 0.349318 -0.721435
2 0 0 2 -28.465402 -14.235716 -14.235716 0.006029
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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=C6H4 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000023 -0.000029 -0.000178
2 C 0.654018 1.331910 -0.010434 0.000068 0.000217 -0.000066
3 C 2.951009 0.058258 -0.009770 -0.000017 -0.000332 0.000090
4 C 1.729000 -2.390407 0.013924 0.000258 0.000221 -0.000133
5 C -0.669773 -1.320726 0.011564 -0.000138 -0.000182 0.000114
6 C -2.966711 -0.048014 0.006383 0.000004 0.000039 0.000136
7 H -2.447417 4.324936 -0.008327 0.000017 -0.000050 0.000132
8 H 4.910142 0.651959 -0.027871 -0.000148 -0.000038 -0.000041
9 H 2.432437 -4.312839 0.034711 -0.000060 0.000141 0.000060
10 H -4.926152 -0.642045 0.003934 0.000039 0.000013 -0.000113
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.08 | 54.82 |
----------------------------------------
| WALL | 0.08 | 54.81 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -230.88672311 -1.2D-06 0.00022 0.00005 0.00070 0.00166 1695.4
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38961 -0.00002
2 Stretch 1 6 1.44904 -0.00002
3 Stretch 1 7 1.08348 -0.00005
4 Stretch 2 3 1.38987 0.00002
5 Stretch 2 5 1.56885 -0.00002
6 Stretch 3 4 1.44823 -0.00022
7 Stretch 3 8 1.08333 -0.00015
8 Stretch 4 5 1.38987 0.00003
9 Stretch 4 9 1.08333 -0.00015
10 Stretch 5 6 1.38961 -0.00002
11 Stretch 6 10 1.08349 -0.00004
12 Bend 1 2 3 175.04189 -0.00007
13 Bend 1 2 5 87.52838 -0.00000
14 Bend 1 6 5 92.46964 -0.00000
15 Bend 1 6 10 133.38529 -0.00000
16 Bend 2 1 6 92.47163 0.00000
17 Bend 2 1 7 134.14334 -0.00000
18 Bend 2 3 4 92.48630 0.00007
19 Bend 2 3 8 134.13078 -0.00004
20 Bend 2 5 4 87.51252 -0.00008
21 Bend 2 5 6 87.53018 0.00000
22 Bend 3 2 5 87.51351 -0.00007
23 Bend 3 4 5 92.48757 0.00007
24 Bend 3 4 9 133.38249 -0.00003
25 Bend 4 3 8 133.38249 -0.00003
26 Bend 4 5 6 175.04264 -0.00007
27 Bend 5 4 9 134.12935 -0.00004
28 Bend 5 6 10 134.14424 0.00000
29 Bend 6 1 7 133.38399 -0.00000
30 Torsion 1 2 3 4 -0.06027 -0.00001
31 Torsion 1 2 3 8 179.71574 -0.00001
32 Torsion 1 2 5 4 -179.92510 0.00000
33 Torsion 1 2 5 6 0.09971 0.00000
34 Torsion 1 6 5 2 -0.09562 -0.00000
35 Torsion 1 6 5 4 -0.38244 -0.00000
36 Torsion 2 1 6 5 0.10795 0.00000
37 Torsion 2 1 6 10 -179.58516 0.00002
38 Torsion 2 3 4 5 0.08013 0.00000
39 Torsion 2 3 4 9 -179.66130 0.00001
40 Torsion 2 5 4 3 -0.07099 -0.00000
41 Torsion 2 5 4 9 179.66719 -0.00001
42 Torsion 2 5 6 10 179.59358 -0.00002
43 Torsion 3 2 1 6 -0.10634 0.00000
44 Torsion 3 2 1 7 179.54662 -0.00002
45 Torsion 3 2 5 4 0.07397 0.00000
46 Torsion 3 2 5 6 -179.90122 0.00000
47 Torsion 3 4 5 6 0.21583 -0.00000
48 Torsion 4 3 2 5 -0.07099 -0.00000
49 Torsion 4 5 6 10 179.30676 -0.00002
50 Torsion 5 2 1 6 -0.09562 -0.00000
51 Torsion 5 2 1 7 179.55734 -0.00002
52 Torsion 5 2 3 8 179.70502 -0.00001
53 Torsion 5 4 3 8 -179.69866 0.00001
54 Torsion 5 6 1 7 -179.54938 0.00002
55 Torsion 6 5 4 9 179.95401 -0.00001
56 Torsion 7 1 6 10 0.75750 0.00004
57 Torsion 8 3 4 9 0.55991 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -230.88672311 -1.2D-06 0.00022 0.00005 0.00070 0.00166 1695.4
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38961 -0.00002
2 Stretch 1 6 1.44904 -0.00002
3 Stretch 1 7 1.08348 -0.00005
4 Stretch 2 3 1.38987 0.00002
5 Stretch 2 5 1.56885 -0.00002
6 Stretch 3 4 1.44823 -0.00022
7 Stretch 3 8 1.08333 -0.00015
8 Stretch 4 5 1.38987 0.00003
9 Stretch 4 9 1.08333 -0.00015
10 Stretch 5 6 1.38961 -0.00002
11 Stretch 6 10 1.08349 -0.00004
12 Bend 1 2 3 175.04189 -0.00007
13 Bend 1 2 5 87.52838 -0.00000
14 Bend 1 6 5 92.46964 -0.00000
15 Bend 1 6 10 133.38529 -0.00000
16 Bend 2 1 6 92.47163 0.00000
17 Bend 2 1 7 134.14334 -0.00000
18 Bend 2 3 4 92.48630 0.00007
19 Bend 2 3 8 134.13078 -0.00004
20 Bend 2 5 4 87.51252 -0.00008
21 Bend 2 5 6 87.53018 0.00000
22 Bend 3 2 5 87.51351 -0.00007
23 Bend 3 4 5 92.48757 0.00007
24 Bend 3 4 9 133.38249 -0.00003
25 Bend 4 3 8 133.38249 -0.00003
26 Bend 4 5 6 175.04264 -0.00007
27 Bend 5 4 9 134.12935 -0.00004
28 Bend 5 6 10 134.14424 0.00000
29 Bend 6 1 7 133.38399 -0.00000
30 Torsion 1 2 3 4 -0.06027 -0.00001
31 Torsion 1 2 3 8 179.71574 -0.00001
32 Torsion 1 2 5 4 -179.92510 0.00000
33 Torsion 1 2 5 6 0.09971 0.00000
34 Torsion 1 6 5 2 -0.09562 -0.00000
35 Torsion 1 6 5 4 -0.38244 -0.00000
36 Torsion 2 1 6 5 0.10795 0.00000
37 Torsion 2 1 6 10 -179.58516 0.00002
38 Torsion 2 3 4 5 0.08013 0.00000
39 Torsion 2 3 4 9 -179.66130 0.00001
40 Torsion 2 5 4 3 -0.07099 -0.00000
41 Torsion 2 5 4 9 179.66719 -0.00001
42 Torsion 2 5 6 10 179.59358 -0.00002
43 Torsion 3 2 1 6 -0.10634 0.00000
44 Torsion 3 2 1 7 179.54662 -0.00002
45 Torsion 3 2 5 4 0.07397 0.00000
46 Torsion 3 2 5 6 -179.90122 0.00000
47 Torsion 3 4 5 6 0.21583 -0.00000
48 Torsion 4 3 2 5 -0.07099 -0.00000
49 Torsion 4 5 6 10 179.30676 -0.00002
50 Torsion 5 2 1 6 -0.09562 -0.00000
51 Torsion 5 2 1 7 179.55734 -0.00002
52 Torsion 5 2 3 8 179.70502 -0.00001
53 Torsion 5 4 3 8 -179.69866 0.00001
54 Torsion 5 6 1 7 -179.54938 0.00002
55 Torsion 6 5 4 9 179.95401 -0.00001
56 Torsion 7 1 6 10 0.75750 0.00004
57 Torsion 8 3 4 9 0.55991 0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.92288440 1.27112445 -0.00495838
2 C 6.0000 0.34609145 0.70481661 -0.00552143
3 C 6.0000 1.56160700 0.03082867 -0.00516999
4 C 6.0000 0.91494767 -1.26494876 0.00736835
5 C 6.0000 -0.35442860 -0.69889814 0.00611928
6 C 6.0000 -1.56991607 -0.02540807 0.00337750
7 H 1.0000 -1.29511755 2.28865786 -0.00440655
8 H 1.0000 2.59833528 0.34500172 -0.01474855
9 H 1.0000 1.28719053 -2.28225627 0.01836802
10 H 1.0000 -2.60680780 -0.33975558 0.00208174
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 190.4507251175
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3097209625 0.2205997367 0.0162264925
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 1.38961 -0.00992
2 Stretch 1 6 1.44904 0.11317
3 Stretch 1 7 1.08348 -0.00271
4 Stretch 2 3 1.38987 0.06382
5 Stretch 2 5 1.56885 0.04854
6 Stretch 3 4 1.44823 0.04724
7 Stretch 3 8 1.08333 -0.00243
8 Stretch 4 5 1.38987 0.06241
9 Stretch 4 9 1.08333 -0.00266
10 Stretch 5 6 1.38961 -0.01197
11 Stretch 6 10 1.08349 -0.00284
12 Bend 1 2 3 175.04189 1.08427
13 Bend 1 2 5 87.52838 1.17516
14 Bend 1 6 5 92.46964 -1.36396
15 Bend 1 6 10 133.38529 0.06711
16 Bend 2 1 6 92.47163 -1.21052
17 Bend 2 1 7 134.14334 1.19638
18 Bend 2 3 4 92.48630 0.07784
19 Bend 2 3 8 134.13078 0.63079
20 Bend 2 5 4 87.51252 0.29842
21 Bend 2 5 6 87.53018 1.46428
22 Bend 3 2 5 87.51351 -0.09090
23 Bend 3 4 5 92.48757 -0.22908
24 Bend 3 4 9 133.38249 -0.56755
25 Bend 4 3 8 133.38249 -0.68915
26 Bend 4 5 6 175.04264 1.76270
27 Bend 5 4 9 134.12935 0.81205
28 Bend 5 6 10 134.14424 1.31213
29 Bend 6 1 7 133.38399 0.02571
30 Torsion 1 2 3 4 -0.06027 1.75982
31 Torsion 1 2 3 8 179.71574 0.03154
32 Torsion 1 2 5 4 -179.92510 -1.72364
33 Torsion 1 2 5 6 0.09971 -1.72686
34 Torsion 1 6 5 2 -0.09562 1.81842
35 Torsion 1 6 5 4 -0.38244 1.77084
36 Torsion 2 1 6 5 0.10795 -1.97074
37 Torsion 2 1 6 10 -179.58516 -0.29799
38 Torsion 2 3 4 5 0.08013 -1.88367
39 Torsion 2 3 4 9 -179.66130 -0.26280
40 Torsion 2 5 4 3 -0.07099 1.64232
41 Torsion 2 5 4 9 179.66719 0.03247
42 Torsion 2 5 6 10 179.59358 0.15255
43 Torsion 3 2 1 6 -0.10634 1.70352
44 Torsion 3 2 1 7 179.54662 0.15730
45 Torsion 3 2 5 4 0.07397 -1.73574
46 Torsion 3 2 5 6 -179.90122 -1.73896
47 Torsion 3 4 5 6 0.21583 1.69018
48 Torsion 4 3 2 5 -0.07099 1.64320
49 Torsion 4 5 6 10 179.30676 0.10497
50 Torsion 5 2 1 6 -0.09562 1.82025
51 Torsion 5 2 1 7 179.55734 0.27404
52 Torsion 5 2 3 8 179.70502 -0.08507
53 Torsion 5 4 3 8 -179.69866 -0.14372
54 Torsion 5 6 1 7 -179.54938 -0.42080
55 Torsion 6 5 4 9 179.95401 0.08034
56 Torsion 7 1 6 10 0.75750 1.25195
57 Torsion 8 3 4 9 0.55991 1.47714
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.62597 | 1.38961
3 C | 2 C | 2.62647 | 1.38987
4 C | 3 C | 2.73675 | 1.44823
5 C | 2 C | 2.96469 | 1.56885
5 C | 4 C | 2.62647 | 1.38987
6 C | 1 C | 2.73829 | 1.44904
6 C | 5 C | 2.62598 | 1.38961
7 H | 1 C | 2.04748 | 1.08348
8 H | 3 C | 2.04720 | 1.08333
9 H | 4 C | 2.04719 | 1.08333
10 H | 6 C | 2.04751 | 1.08349
------------------------------------------------------------------------------
number of included internuclear distances: 11
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 92.47
2 C | 1 C | 7 H | 134.14
6 C | 1 C | 7 H | 133.38
1 C | 2 C | 3 C | 175.04
1 C | 2 C | 5 C | 87.53
3 C | 2 C | 5 C | 87.51
2 C | 3 C | 4 C | 92.49
2 C | 3 C | 8 H | 134.13
4 C | 3 C | 8 H | 133.38
3 C | 4 C | 5 C | 92.49
3 C | 4 C | 9 H | 133.38
5 C | 4 C | 9 H | 134.13
2 C | 5 C | 4 C | 87.51
2 C | 5 C | 6 C | 87.53
4 C | 5 C | 6 C | 175.04
1 C | 6 C | 5 C | 92.47
1 C | 6 C | 10 H | 133.39
5 C | 6 C | 10 H | 134.14
------------------------------------------------------------------------------
number of included internuclear angles: 18
==============================================================================
Task times cpu: 1694.9s wall: 1695.3s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94964E-07
Largest S eigenvalue : 8.38171E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.95D-07 1.91D-06 8.38D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1695.5
Time prior to 1st pass: 1695.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230738
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.8867231063 -4.21D+02 5.73D-07 6.36D-09 1715.7
d= 0,ls=0.0,diis 2 -230.8867231047 1.57D-09 1.02D-06 1.86D-08 1736.0
Total DFT energy = -230.886723104693
One electron energy = -686.376679872992
Coulomb energy = 299.003422071518
Exchange-Corr. energy = -33.964190420734
Nuclear repulsion energy = 190.450725117515
Numeric. integr. density = 40.000017116777
Total iterative time = 40.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.021249D+01
MO Center= 4.0D-01, -1.7D-01, 2.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.329810 3 C s 88 0.318316 4 C s
60 0.264250 3 C s 89 0.255050 4 C s
1 0.236843 1 C s 146 0.230587 6 C s
2 0.189678 1 C s 147 0.184672 6 C s
64 0.028724 3 C s 93 0.027591 4 C s
Vector 2 Occ=2.000000D+00 E=-1.021246D+01
MO Center= -3.9D-01, 2.2D-01, -3.0D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.328599 1 C s 146 0.319569 6 C s
2 0.263539 1 C s 147 0.256310 6 C s
59 -0.238131 3 C s 88 -0.229261 4 C s
60 -0.191066 3 C s 89 -0.183965 4 C s
Vector 3 Occ=2.000000D+00 E=-1.021212D+01
MO Center= 6.3D-01, -3.4D-01, 8.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.354675 4 C s 59 0.342129 3 C s
89 -0.283886 4 C s 60 0.273832 3 C s
146 -0.198260 6 C s 1 0.193291 1 C s
147 -0.158665 6 C s 2 0.154689 1 C s
93 -0.034908 4 C s 64 0.033874 3 C s
Vector 4 Occ=2.000000D+00 E=-1.021211D+01
MO Center= -6.6D-01, 3.1D-01, -1.9D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -0.353353 6 C s 1 0.343550 1 C s
147 -0.282864 6 C s 2 0.275002 1 C s
88 0.199449 4 C s 59 -0.192162 3 C s
89 0.159685 4 C s 60 -0.153838 3 C s
155 -0.033713 6 C s 10 0.033011 1 C s
Vector 5 Occ=2.000000D+00 E=-1.019006D+01
MO Center= 1.2D-01, 2.5D-01, -1.7D-03, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.464347 2 C s 31 0.372271 2 C s
117 0.321852 5 C s 118 0.258234 5 C s
43 -0.051012 2 C s 39 0.050234 2 C s
130 -0.046375 5 C s 126 0.037709 5 C s
35 0.029391 2 C s
Vector 6 Occ=2.000000D+00 E=-1.018991D+01
MO Center= -1.3D-01, -2.4D-01, 2.3D-03, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.464443 5 C s 118 0.371806 5 C s
30 -0.321989 2 C s 31 -0.257563 2 C s
126 0.042537 5 C s 122 0.035818 5 C s
35 -0.027237 2 C s 39 -0.026601 2 C s
Vector 7 Occ=2.000000D+00 E=-9.286388D-01
MO Center= -3.3D-03, 2.6D-03, 2.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.248242 2 C s 122 0.248218 5 C s
6 0.177530 1 C s 64 0.177778 3 C s
93 0.177770 4 C s 151 0.177520 6 C s
31 -0.094329 2 C s 118 -0.094321 5 C s
2 -0.064339 1 C s 60 -0.064435 3 C s
Vector 8 Occ=2.000000D+00 E=-8.122320D-01
MO Center= -4.3D-03, 3.0D-03, 2.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239861 1 C s 64 -0.239805 3 C s
93 -0.239793 4 C s 151 0.239847 6 C s
36 -0.103331 2 C px 123 -0.103291 5 C px
10 0.089264 1 C s 68 -0.089291 3 C s
97 -0.089277 4 C s 155 0.089271 6 C s
Vector 9 Occ=2.000000D+00 E=-6.750521D-01
MO Center= -4.6D-03, 3.2D-03, 2.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.270390 2 C s 122 -0.270382 5 C s
6 0.177381 1 C s 64 0.177229 3 C s
93 -0.177250 4 C s 151 -0.177397 6 C s
10 0.102404 1 C s 68 0.102381 3 C s
97 -0.102389 4 C s 155 -0.102403 6 C s
Vector 10 Occ=2.000000D+00 E=-6.075709D-01
MO Center= -2.9D-03, 2.3D-03, 2.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.233360 1 C s 64 -0.233556 3 C s
93 0.233511 4 C s 151 -0.233434 6 C s
36 -0.107396 2 C px 123 0.107391 5 C px
10 0.096775 1 C s 68 -0.096801 3 C s
97 0.096776 4 C s 155 -0.096816 6 C s
Vector 11 Occ=2.000000D+00 E=-5.999828D-01
MO Center= -2.4D-03, 2.2D-03, 2.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.166942 1 C s 35 -0.166786 2 C s
64 0.166800 3 C s 93 0.166866 4 C s
122 -0.166769 5 C s 151 0.166850 6 C s
176 0.101994 7 H s 186 0.102125 8 H s
196 0.102145 9 H s 206 0.101958 10 H s
Vector 12 Occ=2.000000D+00 E=-5.216257D-01
MO Center= -6.0D-03, 4.0D-03, 2.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.141870 3 C px 152 0.141951 6 C px
176 -0.132084 7 H s 186 0.131939 8 H s
196 0.131930 9 H s 206 -0.132080 10 H s
61 0.108099 3 C px 148 0.108167 6 C px
8 -0.103832 1 C py 95 -0.103799 4 C py
Vector 13 Occ=2.000000D+00 E=-4.671556D-01
MO Center= -6.0D-03, 2.7D-03, 2.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.243203 2 C s 122 -0.242047 5 C s
65 -0.131164 3 C px 152 -0.131609 6 C px
6 -0.106605 1 C s 64 -0.106489 3 C s
93 0.106077 4 C s 151 0.106192 6 C s
196 0.100011 9 H s 206 0.100108 10 H s
Vector 14 Occ=2.000000D+00 E=-4.664084D-01
MO Center= -1.4D-03, 2.6D-03, 2.3D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.172714 5 C s 35 0.171059 2 C s
66 0.161423 3 C py 153 -0.161058 6 C py
8 0.134849 1 C py 95 -0.134446 4 C py
62 0.117411 3 C py 149 -0.117145 6 C py
94 -0.100944 4 C px 7 0.100006 1 C px
Vector 15 Occ=2.000000D+00 E=-4.090835D-01
MO Center= -3.4D-03, 2.6D-03, 1.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.182207 2 C pz 125 0.182173 5 C pz
9 0.141665 1 C pz 67 0.141811 3 C pz
96 0.141810 4 C pz 154 0.141662 6 C pz
34 0.117333 2 C pz 121 0.117310 5 C pz
42 0.101998 2 C pz 129 0.101979 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.027480D-01
MO Center= -3.4D-03, 2.5D-03, 2.4D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.177428 2 C px 123 -0.177301 5 C px
65 -0.154292 3 C px 152 0.154267 6 C px
7 -0.130467 1 C px 94 0.130285 4 C px
32 0.119753 2 C px 119 -0.119669 5 C px
61 -0.109856 3 C px 148 0.109831 6 C px
Vector 17 Occ=2.000000D+00 E=-3.965531D-01
MO Center= -6.1D-03, 3.8D-03, 1.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.201907 3 C py 153 0.202289 6 C py
7 -0.152446 1 C px 94 -0.152333 4 C px
62 0.141350 3 C py 149 0.141608 6 C py
8 -0.133729 1 C py 95 -0.133478 4 C py
36 0.108625 2 C px 123 0.109139 5 C px
Vector 18 Occ=2.000000D+00 E=-2.801727D-01
MO Center= -4.0D-03, 2.9D-03, 9.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.197658 1 C pz 67 -0.197701 3 C pz
96 -0.197687 4 C pz 154 0.197652 6 C pz
13 0.161140 1 C pz 71 -0.161168 3 C pz
100 -0.161154 4 C pz 158 0.161134 6 C pz
5 0.132048 1 C pz 63 -0.132073 3 C pz
Vector 19 Occ=2.000000D+00 E=-2.508132D-01
MO Center= -4.8D-03, 3.3D-03, 2.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.239597 2 C py 124 -0.239633 5 C py
41 0.193401 2 C py 128 -0.193445 5 C py
33 0.159936 2 C py 120 -0.159961 5 C py
10 0.145964 1 C s 68 0.145840 3 C s
97 0.145845 4 C s 155 0.145952 6 C s
Vector 20 Occ=2.000000D+00 E=-2.159897D-01
MO Center= -4.9D-03, 3.3D-03, 2.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.221774 2 C pz 125 -0.221773 5 C pz
42 0.192656 2 C pz 129 -0.192656 5 C pz
13 0.150039 1 C pz 71 0.149863 3 C pz
100 -0.149884 4 C pz 158 -0.150048 6 C pz
9 0.148118 1 C pz 67 0.147898 3 C pz
Vector 21 Occ=0.000000D+00 E=-4.589534D-02
MO Center= -3.3D-03, 2.5D-03, 5.8D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.321522 1 C pz 75 -0.321899 3 C pz
104 0.321840 4 C pz 162 -0.321580 6 C pz
13 0.283843 1 C pz 71 -0.284113 3 C pz
100 0.284070 4 C pz 158 -0.283893 6 C pz
9 0.209956 1 C pz 67 -0.210094 3 C pz
Vector 22 Occ=0.000000D+00 E=-3.317215D-02
MO Center= -5.0D-03, 3.4D-03, 6.1D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.403755 2 C pz 133 0.403698 5 C pz
42 0.312701 2 C pz 129 0.312675 5 C pz
17 -0.282686 1 C pz 75 -0.282254 3 C pz
104 -0.282277 4 C pz 162 -0.282543 6 C pz
38 0.228377 2 C pz 125 0.228359 5 C pz
Vector 23 Occ=0.000000D+00 E=-2.037650D-03
MO Center= 6.1D-04, 2.1D-03, 1.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.304226 2 C s 130 5.303763 5 C s
178 -2.184424 7 H s 188 -2.187692 8 H s
198 -2.186529 9 H s 208 -2.183304 10 H s
16 1.972544 1 C py 103 -1.973862 4 C py
73 1.953950 3 C px 160 -1.951018 6 C px
Vector 24 Occ=0.000000D+00 E= 3.562036D-03
MO Center= -4.8D-03, 1.8D-03, 3.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.957485 7 H s 188 1.958413 8 H s
198 -1.959683 9 H s 208 -1.959072 10 H s
73 -1.281181 3 C px 160 -1.281933 6 C px
15 0.954876 1 C px 102 0.955715 4 C px
14 -0.918302 1 C s 72 -0.918536 3 C s
Vector 25 Occ=0.000000D+00 E= 8.110091D-03
MO Center= -7.6D-03, 4.9D-03, 5.4D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.120234 7 H s 188 -2.116470 8 H s
198 -2.116322 9 H s 208 2.119743 10 H s
73 1.169372 3 C px 160 1.173283 6 C px
16 -1.150430 1 C py 103 -1.146188 4 C py
44 0.694329 2 C px 131 0.693278 5 C px
Vector 26 Occ=0.000000D+00 E= 2.946193D-02
MO Center= -4.2D-03, 2.8D-03, 4.1D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.286623 7 H s 188 4.288052 8 H s
198 -4.288260 9 H s 208 4.286761 10 H s
16 4.112073 1 C py 103 -4.113472 4 C py
44 3.847263 2 C px 131 -3.848778 5 C px
73 -3.321845 3 C px 160 3.320974 6 C px
Vector 27 Occ=0.000000D+00 E= 5.510470D-02
MO Center= -3.7D-03, 3.1D-03, 1.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.687259 2 C s 130 15.686142 5 C s
14 -7.213994 1 C s 72 -7.224366 3 C s
101 -7.225168 4 C s 159 -7.214532 6 C s
73 2.953175 3 C px 160 -2.951433 6 C px
15 -2.435467 1 C px 102 2.438117 4 C px
Vector 28 Occ=0.000000D+00 E= 5.720529D-02
MO Center= -4.6D-03, 3.1D-03, 5.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.774278 2 C s 130 -3.780194 5 C s
178 3.332003 7 H s 188 3.332601 8 H s
198 -3.332145 9 H s 208 -3.331370 10 H s
16 -2.870792 1 C py 103 -2.869039 4 C py
14 2.262346 1 C s 72 2.262031 3 C s
Vector 29 Occ=0.000000D+00 E= 5.955521D-02
MO Center= -2.0D-03, 2.0D-03, 8.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.485728 1 C pz 75 0.485724 3 C pz
104 0.485592 4 C pz 162 0.485700 6 C pz
46 -0.215095 2 C pz 133 -0.215047 5 C pz
13 -0.212292 1 C pz 71 -0.212487 3 C pz
100 -0.212470 4 C pz 158 -0.212264 6 C pz
Vector 30 Occ=0.000000D+00 E= 6.665054D-02
MO Center= -3.2D-03, 2.5D-03, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.255774 1 C s 72 1.256665 3 C s
101 1.255968 4 C s 159 1.255343 6 C s
10 -0.863308 1 C s 68 -0.864010 3 C s
97 -0.863979 4 C s 155 -0.863336 6 C s
178 -0.778271 7 H s 188 -0.778221 8 H s
Vector 31 Occ=0.000000D+00 E= 8.299241D-02
MO Center= -4.5D-03, 3.0D-03, -3.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.055504 1 C pz 75 2.056324 3 C pz
104 -2.056138 4 C pz 162 -2.055892 6 C pz
46 -1.686149 2 C pz 133 1.686296 5 C pz
42 -0.231459 2 C pz 129 0.231462 5 C pz
38 -0.130871 2 C pz 125 0.130874 5 C pz
Vector 32 Occ=0.000000D+00 E= 8.554248D-02
MO Center= -5.5D-03, 3.7D-03, 5.6D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.661494 1 C pz 75 -0.660454 3 C pz
104 -0.661133 4 C pz 162 0.660572 6 C pz
13 -0.209089 1 C pz 71 0.208708 3 C pz
100 0.208741 4 C pz 158 -0.209053 6 C pz
9 -0.055116 1 C pz 67 0.054992 3 C pz
Vector 33 Occ=0.000000D+00 E= 9.708707D-02
MO Center= -4.8D-03, 3.3D-03, 3.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.639714 7 H s 188 -1.641865 8 H s
198 -1.642334 9 H s 208 1.640048 10 H s
15 1.486521 1 C px 102 1.487179 4 C px
73 1.296883 3 C px 160 1.294783 6 C px
74 -0.886502 3 C py 161 -0.885956 6 C py
Vector 34 Occ=0.000000D+00 E= 1.073820D-01
MO Center= -2.6D-03, 2.3D-03, -1.6D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.950207 2 C s 130 17.948167 5 C s
73 5.511220 3 C px 160 -5.505706 6 C px
16 5.279611 1 C py 103 -5.283778 4 C py
178 -4.385403 7 H s 188 -4.388410 8 H s
198 -4.387756 9 H s 208 -4.385001 10 H s
Vector 35 Occ=0.000000D+00 E= 1.196278D-01
MO Center= -1.1D-02, 5.1D-03, 7.8D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.125894 2 C s 130 -5.134495 5 C s
102 -4.674880 4 C px 15 -4.626661 1 C px
72 4.351644 3 C s 101 -4.321995 4 C s
159 -4.296319 6 C s 14 4.270929 1 C s
160 3.685854 6 C px 73 3.625112 3 C px
Vector 36 Occ=0.000000D+00 E= 1.196458D-01
MO Center= -5.6D-03, 5.0D-03, 5.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -3.242465 7 H s 198 3.231960 9 H s
16 3.148940 1 C py 103 3.132902 4 C py
73 -3.025340 3 C px 160 -3.027245 6 C px
188 2.992422 8 H s 208 -2.991537 10 H s
15 -1.339292 1 C px 102 -1.339579 4 C px
Vector 37 Occ=0.000000D+00 E= 1.222418D-01
MO Center= 4.1D-03, -1.4D-03, 3.7D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.665973 2 C px 131 -15.681697 5 C px
16 12.209566 1 C py 103 -12.222515 4 C py
74 -10.644726 3 C py 161 10.671780 6 C py
45 -7.837011 2 C py 132 7.806327 5 C py
178 -7.735929 7 H s 188 7.768744 8 H s
Vector 38 Occ=0.000000D+00 E= 1.330264D-01
MO Center= -3.6D-03, 2.6D-03, 8.4D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.129031 1 C pz 75 -2.132120 3 C pz
104 2.132154 4 C pz 162 -2.129157 6 C pz
13 -0.344523 1 C pz 71 0.344464 3 C pz
100 -0.344473 4 C pz 158 0.344539 6 C pz
9 -0.082363 1 C pz 67 0.082312 3 C pz
Vector 39 Occ=0.000000D+00 E= 1.336643D-01
MO Center= -4.2D-04, 7.1D-04, 6.8D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.170245 7 H s 188 -3.180211 8 H s
198 -3.181619 9 H s 208 3.172258 10 H s
44 2.114814 2 C px 131 2.117876 5 C px
103 -2.061912 4 C py 16 -2.046710 1 C py
73 1.980795 3 C px 160 1.973587 6 C px
Vector 40 Occ=0.000000D+00 E= 1.412381D-01
MO Center= -3.5D-03, 1.8D-03, 2.3D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.796091 2 C pz 133 -3.798755 5 C pz
17 -1.690004 1 C pz 75 -1.688847 3 C pz
104 1.690312 4 C pz 162 1.691488 6 C pz
13 -0.390080 1 C pz 71 -0.390359 3 C pz
100 0.390241 4 C pz 158 0.389982 6 C pz
Vector 41 Occ=0.000000D+00 E= 1.416245D-01
MO Center= -7.6D-03, 5.1D-03, 7.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.577164 2 C py 132 -5.579987 5 C py
16 -4.987672 1 C py 103 4.978449 4 C py
43 -3.761031 2 C s 130 -3.760802 5 C s
73 -3.726185 3 C px 160 3.732962 6 C px
74 -3.329318 3 C py 161 3.332081 6 C py
Vector 42 Occ=0.000000D+00 E= 1.423376D-01
MO Center= -4.2D-03, 3.9D-03, 3.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.808708 2 C pz 133 2.804752 5 C pz
17 -1.462592 1 C pz 75 -1.462702 3 C pz
104 -1.461203 4 C pz 162 -1.460599 6 C pz
42 -0.393006 2 C pz 129 -0.393192 5 C pz
73 0.168694 3 C px 160 -0.166627 6 C px
Vector 43 Occ=0.000000D+00 E= 1.452769D-01
MO Center= -7.3D-03, 4.4D-03, 1.6D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.086446 1 C px 102 -6.094456 4 C px
73 6.027354 3 C px 160 -6.046612 6 C px
178 3.933919 7 H s 208 -3.933521 10 H s
188 -3.909325 8 H s 198 3.909970 9 H s
74 -3.091405 3 C py 161 3.067211 6 C py
Vector 44 Occ=0.000000D+00 E= 1.509650D-01
MO Center= -3.5D-03, 2.6D-03, -1.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.770763 2 C s 130 -14.771717 5 C s
14 9.905914 1 C s 72 9.903740 3 C s
101 -9.903097 4 C s 159 -9.905038 6 C s
16 -7.252694 1 C py 103 -7.267902 4 C py
74 -6.102010 3 C py 161 -6.110648 6 C py
Vector 45 Occ=0.000000D+00 E= 1.572106D-01
MO Center= -4.6D-03, 3.1D-03, -3.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.437813 2 C s 130 -7.433651 5 C s
14 6.608125 1 C s 72 6.619864 3 C s
101 -6.622102 4 C s 159 -6.610620 6 C s
45 -3.545778 2 C py 132 -3.534817 5 C py
178 -2.249304 7 H s 188 -2.247877 8 H s
Vector 46 Occ=0.000000D+00 E= 1.867576D-01
MO Center= -3.6D-03, 2.7D-03, 2.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.783779 2 C s 130 11.781895 5 C s
14 -4.774243 1 C s 72 -4.782095 3 C s
101 -4.783567 4 C s 159 -4.774876 6 C s
45 3.328004 2 C py 132 -3.329073 5 C py
74 -2.730557 3 C py 15 -2.715867 1 C px
Vector 47 Occ=0.000000D+00 E= 1.967809D-01
MO Center= -4.2D-03, 2.9D-03, 5.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.724268 2 C pz 133 -7.724617 5 C pz
17 -4.582897 1 C pz 75 -4.584642 3 C pz
104 4.584926 4 C pz 162 4.583057 6 C pz
42 -0.712983 2 C pz 129 0.713042 5 C pz
13 0.428624 1 C pz 71 0.428732 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.033285D-01
MO Center= -3.8D-03, 2.8D-03, 2.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.460572 2 C s 130 48.461394 5 C s
14 -23.094904 1 C s 72 -23.127370 3 C s
101 -23.126918 4 C s 159 -23.094155 6 C s
73 7.667336 3 C px 160 -7.659999 6 C px
15 -5.564965 1 C px 102 5.572790 4 C px
Vector 49 Occ=0.000000D+00 E= 2.101648D-01
MO Center= -5.5D-03, 3.6D-03, 3.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.377115 2 C px 131 -20.421250 5 C px
74 -11.147288 3 C py 161 11.199551 6 C py
45 -10.224491 2 C py 132 10.136060 5 C py
16 8.360684 1 C py 103 -8.348017 4 C py
14 -8.160626 1 C s 72 8.182713 3 C s
Vector 50 Occ=0.000000D+00 E= 2.134542D-01
MO Center= -1.8D-03, 1.7D-03, 2.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 18.286716 2 C py 132 18.359198 5 C py
15 -15.724764 1 C px 102 -15.788082 4 C px
74 -15.696687 3 C py 161 -15.609926 6 C py
44 9.215962 2 C px 131 9.072270 5 C px
43 7.396229 2 C s 130 -7.395808 5 C s
Vector 51 Occ=0.000000D+00 E= 2.510889D-01
MO Center= -4.5D-03, 2.9D-03, -3.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.841807 1 C py 73 -5.809824 3 C px
103 5.836600 4 C py 160 -5.817275 6 C px
178 -4.536542 7 H s 188 4.536612 8 H s
198 4.536384 9 H s 208 -4.538228 10 H s
10 3.283049 1 C s 68 -3.281857 3 C s
Vector 52 Occ=0.000000D+00 E= 2.625092D-01
MO Center= -1.9D-02, 1.1D-02, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -14.971596 5 C px 44 14.887126 2 C px
16 10.695659 1 C py 103 -10.668714 4 C py
161 10.119809 6 C py 74 -9.967730 3 C py
45 -7.535076 2 C py 132 7.365910 5 C py
73 -5.852573 3 C px 160 5.768643 6 C px
Vector 53 Occ=0.000000D+00 E= 2.682586D-01
MO Center= 3.2D-03, -1.2D-05, 1.7D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.829801 4 C px 15 6.738535 1 C px
132 -5.634564 5 C py 45 -5.475907 2 C py
160 -5.305598 6 C px 73 -5.196826 3 C px
74 4.637538 3 C py 161 4.439438 6 C py
44 -2.922942 2 C px 178 2.903436 7 H s
Vector 54 Occ=0.000000D+00 E= 2.718366D-01
MO Center= -3.9D-03, 1.9D-03, -5.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.676734 2 C s 130 13.677841 5 C s
16 8.100092 1 C py 103 -8.104695 4 C py
73 7.060703 3 C px 160 -7.062949 6 C px
45 -6.509145 2 C py 132 6.501066 5 C py
178 -4.285854 7 H s 188 -4.288603 8 H s
Vector 55 Occ=0.000000D+00 E= 2.928090D-01
MO Center= 3.8D-03, -9.9D-04, 1.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.496989 2 C s 130 -13.498387 5 C s
16 -10.161289 1 C py 103 -10.211217 4 C py
74 -8.386912 3 C py 161 -8.336213 6 C py
14 7.486710 1 C s 72 7.513448 3 C s
101 -7.513015 4 C s 159 -7.486429 6 C s
Vector 56 Occ=0.000000D+00 E= 3.224828D-01
MO Center= -2.9D-03, 2.4D-03, 1.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.807926 2 C px 131 -22.815177 5 C px
16 16.402978 1 C py 103 -16.409694 4 C py
73 -12.687605 3 C px 160 12.681963 6 C px
45 -11.391480 2 C py 132 11.376184 5 C py
74 -10.430492 3 C py 161 10.426813 6 C py
Vector 57 Occ=0.000000D+00 E= 3.377282D-01
MO Center= -5.5D-03, 3.5D-03, 1.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.277335 1 C s 68 -6.274670 3 C s
97 -6.274966 4 C s 155 6.277976 6 C s
40 5.166193 2 C px 127 5.167044 5 C px
11 2.846162 1 C px 98 2.844251 4 C px
41 -2.578831 2 C py 128 -2.577714 5 C py
Vector 58 Occ=0.000000D+00 E= 4.033334D-01
MO Center= 5.8D-06, 9.5D-04, 2.8D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.277524 2 C s 130 16.277033 5 C s
16 5.321579 1 C py 103 -5.327716 4 C py
73 5.103680 3 C px 160 -5.095237 6 C px
45 -4.914227 2 C py 132 4.908074 5 C py
14 -3.349889 1 C s 72 -3.355293 3 C s
Vector 59 Occ=0.000000D+00 E= 4.182987D-01
MO Center= -4.5D-03, 3.2D-03, 3.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.099737 1 C s 68 -3.089126 3 C s
97 -3.087276 4 C s 155 3.100944 6 C s
178 2.592884 7 H s 208 2.593263 10 H s
188 -2.579697 8 H s 198 -2.578949 9 H s
160 2.419414 6 C px 73 2.387434 3 C px
Vector 60 Occ=0.000000D+00 E= 4.271903D-01
MO Center= -6.7D-03, 4.5D-03, 2.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.898069 2 C s 130 21.897419 5 C s
14 -9.558897 1 C s 72 -9.568626 3 C s
101 -9.569457 4 C s 159 -9.559651 6 C s
73 3.837393 3 C px 160 -3.821954 6 C px
16 3.358315 1 C py 103 -3.370379 4 C py
Vector 61 Occ=0.000000D+00 E= 4.416129D-01
MO Center= -7.6D-03, 4.4D-03, 8.5D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.776773 1 C s 68 5.756883 3 C s
97 -5.758303 4 C s 155 -5.776384 6 C s
69 -3.713200 3 C px 156 -3.724292 6 C px
12 -3.529986 1 C py 99 -3.525670 4 C py
39 -3.461192 2 C s 126 3.460883 5 C s
Vector 62 Occ=0.000000D+00 E= 4.833556D-01
MO Center= -9.6D-04, 1.3D-03, 9.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.262288 1 C s 68 -12.292989 3 C s
97 12.292952 4 C s 155 -12.263094 6 C s
40 6.784686 2 C px 127 -6.784947 5 C px
69 4.949501 3 C px 156 -4.942535 6 C px
73 3.940149 3 C px 160 -3.940335 6 C px
Vector 63 Occ=0.000000D+00 E= 4.871037D-01
MO Center= -7.2D-04, 1.4D-03, -5.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.938297 1 C s 155 -0.934728 6 C s
68 -0.929359 3 C s 97 0.933084 4 C s
40 0.473477 2 C px 127 -0.475682 5 C px
71 -0.437163 3 C pz 100 -0.437416 4 C pz
13 -0.433491 1 C pz 158 -0.434007 6 C pz
Vector 64 Occ=0.000000D+00 E= 5.082086D-01
MO Center= -6.7D-03, 4.3D-03, 1.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.664036 1 C pz 71 -0.661894 3 C pz
100 -0.661691 4 C pz 158 0.663844 6 C pz
55 0.424301 2 C dxz 142 0.423710 5 C dxz
17 -0.407593 1 C pz 75 0.407969 3 C pz
104 0.407957 4 C pz 162 -0.407548 6 C pz
Vector 65 Occ=0.000000D+00 E= 5.176187D-01
MO Center= -4.8D-03, 3.4D-03, 4.0D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.351809 1 C s 72 4.354115 3 C s
101 4.355673 4 C s 159 4.352825 6 C s
39 2.397962 2 C s 126 2.396200 5 C s
178 -2.298071 7 H s 188 -2.295275 8 H s
198 -2.295381 9 H s 208 -2.297687 10 H s
Vector 66 Occ=0.000000D+00 E= 5.196936D-01
MO Center= -2.9D-03, 2.3D-03, -7.7D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.036419 2 C s 126 -12.036568 5 C s
73 5.922950 3 C px 160 5.916615 6 C px
43 -5.785465 2 C s 130 5.786222 5 C s
16 4.624339 1 C py 103 4.623869 4 C py
14 -3.699244 1 C s 15 -3.692092 1 C px
Vector 67 Occ=0.000000D+00 E= 5.325272D-01
MO Center= -6.6D-03, 4.0D-03, -3.9D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.742882 1 C s 68 8.714472 3 C s
97 -8.714774 4 C s 155 -8.741871 6 C s
43 -6.800994 2 C s 130 6.801774 5 C s
14 -5.376922 1 C s 72 -5.368297 3 C s
101 5.367733 4 C s 159 5.375205 6 C s
Vector 68 Occ=0.000000D+00 E= 5.376931D-01
MO Center= -3.4D-03, 2.6D-03, -1.9D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.729452 1 C s 68 -5.729447 3 C s
97 -5.727361 4 C s 155 5.729968 6 C s
16 4.182216 1 C py 103 4.182916 4 C py
73 -4.083526 3 C px 160 -4.083344 6 C px
178 -2.939168 7 H s 188 2.940868 8 H s
Vector 69 Occ=0.000000D+00 E= 5.511386D-01
MO Center= -4.8D-03, 3.3D-03, 4.0D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.903193 1 C pz 71 0.903017 3 C pz
100 -0.902799 4 C pz 158 -0.903052 6 C pz
46 -0.549545 2 C pz 133 0.549319 5 C pz
9 -0.406952 1 C pz 67 -0.406721 3 C pz
96 0.406594 4 C pz 154 0.406863 6 C pz
Vector 70 Occ=0.000000D+00 E= 5.577536D-01
MO Center= -5.9D-03, 3.7D-03, 3.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.433259 1 C pz 71 0.432934 3 C pz
100 0.433243 4 C pz 158 0.433863 6 C pz
57 -0.370549 2 C dyz 144 0.370346 5 C dyz
9 -0.319227 1 C pz 67 -0.318977 3 C pz
96 -0.319117 4 C pz 154 -0.319460 6 C pz
Vector 71 Occ=0.000000D+00 E= 5.649581D-01
MO Center= -3.3D-03, 2.4D-03, -5.9D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.276861 1 C pz 71 -1.277890 3 C pz
100 1.277911 4 C pz 158 -1.276769 6 C pz
17 -1.187725 1 C pz 75 1.188715 3 C pz
104 -1.188785 4 C pz 162 1.187746 6 C pz
55 0.666192 2 C dxz 142 -0.666345 5 C dxz
Vector 72 Occ=0.000000D+00 E= 5.887809D-01
MO Center= -3.9D-03, 2.9D-03, 8.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.392371 1 C s 68 -3.394899 3 C s
97 -3.394063 4 C s 155 3.396458 6 C s
177 -2.796176 7 H s 187 2.797874 8 H s
197 2.796874 9 H s 207 -2.796484 10 H s
69 -2.055310 3 C px 156 -2.054017 6 C px
Vector 73 Occ=0.000000D+00 E= 5.945321D-01
MO Center= -2.6D-03, 2.2D-03, 3.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.901258 2 C s 126 -9.900611 5 C s
10 -7.412402 1 C s 68 -7.444484 3 C s
97 7.441352 4 C s 155 7.414642 6 C s
43 3.087516 2 C s 130 -3.090194 5 C s
35 -2.921860 2 C s 122 2.921664 5 C s
Vector 74 Occ=0.000000D+00 E= 5.998520D-01
MO Center= -1.4D-03, 1.6D-03, -6.3D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.491844 2 C s 126 -1.492303 5 C s
97 1.241673 4 C s 68 -1.217611 3 C s
10 -1.114273 1 C s 155 1.089989 6 C s
26 0.584124 1 C dxz 113 0.585208 4 C dxz
43 0.544496 2 C s 130 -0.545077 5 C s
Vector 75 Occ=0.000000D+00 E= 6.043817D-01
MO Center= -1.0D-02, 5.9D-03, 2.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.995758 2 C px 131 -11.016856 5 C px
74 -7.454224 3 C py 161 7.477783 6 C py
10 6.814214 1 C s 68 -6.784044 3 C s
97 6.786360 4 C s 155 -6.811438 6 C s
16 5.524371 1 C py 45 -5.512089 2 C py
Vector 76 Occ=0.000000D+00 E= 6.097981D-01
MO Center= -2.4D-03, 2.3D-03, 9.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.484363 2 C s 126 12.481881 5 C s
43 -8.823576 2 C s 130 -8.822466 5 C s
14 6.284444 1 C s 72 6.296739 3 C s
101 6.292583 4 C s 159 6.289999 6 C s
45 -3.497641 2 C py 132 3.499329 5 C py
Vector 77 Occ=0.000000D+00 E= 6.128428D-01
MO Center= -4.8D-03, 3.6D-03, -8.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.436191 2 C pz 133 -1.435033 5 C pz
42 1.367357 2 C pz 129 1.366983 5 C pz
17 0.729751 1 C pz 75 0.732095 3 C pz
104 0.731018 4 C pz 162 0.728708 6 C pz
38 -0.577456 2 C pz 125 -0.577300 5 C pz
Vector 78 Occ=0.000000D+00 E= 6.272892D-01
MO Center= -4.1D-03, 2.9D-03, 2.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.872238 2 C s 130 31.871204 5 C s
14 -11.600010 1 C s 72 -11.620251 3 C s
101 -11.620635 4 C s 159 -11.600650 6 C s
39 -9.344230 2 C s 126 -9.343875 5 C s
10 8.333063 1 C s 68 8.330839 3 C s
Vector 79 Occ=0.000000D+00 E= 6.478209D-01
MO Center= -2.7D-03, 2.2D-03, 2.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.609114 2 C s 126 -0.609275 5 C s
86 0.595222 3 C dyz 173 0.595231 6 C dyz
26 -0.530952 1 C dxz 113 -0.531118 4 C dxz
155 0.527168 6 C s 10 -0.522573 1 C s
28 -0.284476 1 C dyz 115 -0.284068 4 C dyz
Vector 80 Occ=0.000000D+00 E= 6.509539D-01
MO Center= -4.3D-03, 2.6D-03, 1.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.894754 2 C pz 133 -3.895331 5 C pz
42 -2.291970 2 C pz 129 2.292403 5 C pz
17 -2.216376 1 C pz 75 -2.216846 3 C pz
104 2.217183 4 C pz 162 2.216705 6 C pz
13 1.087819 1 C pz 71 1.088186 3 C pz
Vector 81 Occ=0.000000D+00 E= 6.626886D-01
MO Center= -3.2D-03, 2.2D-03, -7.1D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.095509 2 C s 126 -9.098417 5 C s
74 8.068919 3 C py 161 8.080373 6 C py
43 -7.699704 2 C s 130 7.703905 5 C s
45 -6.857714 2 C py 132 -6.838253 5 C py
15 6.509498 1 C px 102 6.522446 4 C px
Vector 82 Occ=0.000000D+00 E= 6.669382D-01
MO Center= -2.2D-03, 2.0D-03, 2.3D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.787353 1 C s 68 -12.801598 3 C s
97 12.804962 4 C s 155 -12.790269 6 C s
44 -12.062037 2 C px 131 12.037590 5 C px
40 11.584376 2 C px 127 -11.577247 5 C px
69 8.414001 3 C px 156 -8.401843 6 C px
Vector 83 Occ=0.000000D+00 E= 6.852008D-01
MO Center= -5.9D-03, 4.2D-03, 1.3D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.749952 1 C s 68 -7.738935 3 C s
97 -7.698171 4 C s 155 7.709027 6 C s
40 6.276857 2 C px 127 6.255261 5 C px
11 3.188602 1 C px 98 3.174182 4 C px
41 -3.133010 2 C py 128 -3.121453 5 C py
Vector 84 Occ=0.000000D+00 E= 6.862017D-01
MO Center= -5.0D-03, 3.0D-03, -3.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.476163 2 C px 131 -19.485034 5 C px
10 18.397568 1 C s 68 -18.403771 3 C s
97 18.417695 4 C s 155 -18.411660 6 C s
16 13.102899 1 C py 103 -13.099133 4 C py
45 -9.730098 2 C py 132 9.712455 5 C py
Vector 85 Occ=0.000000D+00 E= 7.483663D-01
MO Center= -4.2D-03, 2.9D-03, 5.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.704931 1 C pz 71 -0.705794 3 C pz
100 0.705723 4 C pz 158 -0.705083 6 C pz
26 0.559068 1 C dxz 113 -0.559172 4 C dxz
86 -0.410379 3 C dyz 173 0.410300 6 C dyz
184 -0.387557 7 H pz 194 0.387613 8 H pz
Vector 86 Occ=0.000000D+00 E= 7.729785D-01
MO Center= -2.8D-03, 2.2D-03, 3.1D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.467968 2 C s 126 -17.468474 5 C s
10 -7.941966 1 C s 68 -7.929500 3 C s
97 7.929838 4 C s 155 7.941854 6 C s
73 4.305299 3 C px 160 4.293340 6 C px
16 3.993100 1 C py 103 4.005517 4 C py
Vector 87 Occ=0.000000D+00 E= 8.007585D-01
MO Center= -3.9D-03, 2.8D-03, -2.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.594471 2 C dyz 144 -0.594535 5 C dyz
42 -0.524633 2 C pz 129 -0.524929 5 C pz
184 -0.462788 7 H pz 194 -0.462795 8 H pz
204 -0.462736 9 H pz 214 -0.462807 10 H pz
13 0.405336 1 C pz 71 0.405296 3 C pz
Vector 88 Occ=0.000000D+00 E= 8.088554D-01
MO Center= -4.8D-03, 3.3D-03, 2.9D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.871337 2 C s 126 5.870257 5 C s
69 3.072145 3 C px 156 -3.068454 6 C px
12 3.035077 1 C py 99 -3.036297 4 C py
43 2.329597 2 C s 130 2.329795 5 C s
41 -2.159362 2 C py 128 2.153607 5 C py
Vector 89 Occ=0.000000D+00 E= 8.359705D-01
MO Center= -3.8D-03, 2.9D-03, 2.4D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.114111 1 C s 68 -9.106599 3 C s
97 -9.110008 4 C s 155 9.115924 6 C s
40 8.868570 2 C px 127 8.869118 5 C px
41 -4.424553 2 C py 128 -4.426815 5 C py
11 2.483646 1 C px 98 2.481755 4 C px
Vector 90 Occ=0.000000D+00 E= 8.500010D-01
MO Center= -4.2D-03, 2.9D-03, 2.8D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.124227 1 C s 68 -16.129850 3 C s
97 16.129560 4 C s 155 -16.123234 6 C s
40 10.268693 2 C px 127 -10.269983 5 C px
69 7.395651 3 C px 156 -7.393469 6 C px
12 -5.707632 1 C py 99 5.712453 4 C py
Vector 91 Occ=0.000000D+00 E= 9.469389D-01
MO Center= -4.9D-03, 3.1D-03, 3.7D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.741203 2 C px 127 -6.751778 5 C px
68 -3.945838 3 C s 97 3.945369 4 C s
10 3.896748 1 C s 155 -3.896766 6 C s
41 -3.377290 2 C py 128 3.356353 5 C py
12 2.178669 1 C py 99 -2.154842 4 C py
Vector 92 Occ=0.000000D+00 E= 9.508621D-01
MO Center= -9.8D-03, 5.9D-03, 2.6D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.004275 1 C s 68 -3.975707 3 C s
97 -3.993727 4 C s 155 3.989508 6 C s
40 2.984132 2 C px 127 2.984007 5 C px
16 2.249973 1 C py 73 -2.257469 3 C px
103 2.251484 4 C py 160 -2.255038 6 C px
Vector 93 Occ=0.000000D+00 E= 9.578990D-01
MO Center= -5.5D-03, 3.7D-03, -6.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.525037 1 C pz 71 1.523355 3 C pz
100 -1.524461 4 C pz 158 -1.525109 6 C pz
42 -0.913367 2 C pz 129 0.914428 5 C pz
57 -0.714237 2 C dyz 144 -0.713185 5 C dyz
155 0.567059 6 C s 68 -0.559851 3 C s
Vector 94 Occ=0.000000D+00 E= 9.643224D-01
MO Center= -6.0D-03, 3.9D-03, -2.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.816202 1 C py 99 -1.824230 4 C py
68 -1.693620 3 C s 97 -1.695261 4 C s
10 -1.638476 1 C s 155 -1.640271 6 C s
6 1.505343 1 C s 64 1.508086 3 C s
93 1.508293 4 C s 151 1.505309 6 C s
Vector 95 Occ=0.000000D+00 E= 9.753414D-01
MO Center= -6.2D-03, 3.7D-03, 5.2D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.227306 2 C pz 129 1.227399 5 C pz
26 -1.053578 1 C dxz 113 1.053603 4 C dxz
39 -0.983028 2 C s 126 0.981767 5 C s
86 -0.824141 3 C dyz 173 0.825981 6 C dyz
13 -0.810276 1 C pz 158 -0.811529 6 C pz
Vector 96 Occ=0.000000D+00 E= 9.809862D-01
MO Center= -1.6D-03, 1.8D-03, 6.6D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 47.657276 2 C s 126 -47.657558 5 C s
10 -31.252350 1 C s 68 -31.277114 3 C s
97 31.279409 4 C s 155 31.250392 6 C s
12 15.399475 1 C py 99 15.413365 4 C py
69 14.797316 3 C px 156 14.785718 6 C px
Vector 97 Occ=0.000000D+00 E= 1.007867D+00
MO Center= 1.7D-03, 3.9D-05, -3.5D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.263954 2 C px 127 4.264186 5 C px
10 3.680411 1 C s 68 -3.679783 3 C s
155 3.695177 6 C s 97 -3.665403 4 C s
41 -2.131058 2 C py 128 -2.130780 5 C py
70 -1.768082 3 C py 157 -1.763273 6 C py
Vector 98 Occ=0.000000D+00 E= 1.022411D+00
MO Center= -4.2D-03, 2.9D-03, 8.4D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.177074 2 C s 126 -4.177146 5 C s
10 -2.728673 1 C s 97 2.717732 4 C s
68 -2.697857 3 C s 155 2.708602 6 C s
12 1.348761 1 C py 99 1.332483 4 C py
156 1.283466 6 C px 69 1.267854 3 C px
Vector 99 Occ=0.000000D+00 E= 1.051323D+00
MO Center= -3.1D-03, 2.5D-03, 3.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.114794 3 C dyz 173 -1.115483 6 C dyz
13 1.034653 1 C pz 71 -1.039022 3 C pz
100 1.038980 4 C pz 158 -1.034649 6 C pz
26 -0.983598 1 C dxz 113 0.982360 4 C dxz
28 -0.548077 1 C dyz 115 0.548698 4 C dyz
Vector 100 Occ=0.000000D+00 E= 1.091395D+00
MO Center= -2.7D-03, 2.2D-03, -9.4D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.266198 2 C pz 129 -2.266363 5 C pz
86 -1.088970 3 C dyz 173 -1.090252 6 C dyz
57 -1.051590 2 C dyz 144 -1.052025 5 C dyz
13 -0.954580 1 C pz 71 -0.955567 3 C pz
100 0.955386 4 C pz 158 0.954853 6 C pz
Vector 101 Occ=0.000000D+00 E= 1.091581D+00
MO Center= -4.0D-03, 2.9D-03, 2.3D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.584778 2 C s 130 7.584655 5 C s
14 -3.952223 1 C s 72 -3.956278 3 C s
101 -3.957831 4 C s 159 -3.950841 6 C s
39 2.666538 2 C s 126 2.666152 5 C s
53 2.308869 2 C dxx 140 2.309700 5 C dxx
Vector 102 Occ=0.000000D+00 E= 1.130676D+00
MO Center= -3.1D-03, 2.6D-03, 2.4D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.958849 2 C s 130 6.958443 5 C s
10 -4.415783 1 C s 68 -4.420105 3 C s
97 -4.418682 4 C s 155 -4.415609 6 C s
16 2.381962 1 C py 45 -2.388316 2 C py
103 -2.382177 4 C py 132 2.386392 5 C py
Vector 103 Occ=0.000000D+00 E= 1.189724D+00
MO Center= -5.0D-03, 3.2D-03, 2.3D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.715570 1 C s 68 11.722868 3 C s
97 -11.718646 4 C s 155 -11.721281 6 C s
69 -5.877024 3 C px 156 -5.878408 6 C px
39 -5.451361 2 C s 126 5.451847 5 C s
11 4.274944 1 C px 98 4.273547 4 C px
Vector 104 Occ=0.000000D+00 E= 1.204035D+00
MO Center= -3.0D-03, 2.4D-03, 1.2D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.707042 1 C s 68 -12.708506 3 C s
97 -12.712412 4 C s 155 12.701118 6 C s
40 7.516934 2 C px 127 7.519827 5 C px
69 3.998585 3 C px 156 3.993635 6 C px
41 -3.755780 2 C py 128 -3.748908 5 C py
Vector 105 Occ=0.000000D+00 E= 1.229798D+00
MO Center= -1.1D-02, 6.3D-03, 1.2D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.904763 2 C s 126 -9.903727 5 C s
10 4.862998 1 C s 68 4.858381 3 C s
97 -4.857980 4 C s 155 -4.864676 6 C s
43 -3.462365 2 C s 130 3.463760 5 C s
157 -3.374614 6 C py 70 -3.348764 3 C py
Vector 106 Occ=0.000000D+00 E= 1.237945D+00
MO Center= 1.8D-03, 3.3D-06, 1.7D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.892092 4 C px 11 -2.868957 1 C px
27 2.824703 1 C dyy 114 2.830872 4 C dyy
6 2.683858 1 C s 64 -2.687420 3 C s
93 2.687402 4 C s 151 -2.684088 6 C s
70 2.626686 3 C py 157 -2.599708 6 C py
Vector 107 Occ=0.000000D+00 E= 1.251142D+00
MO Center= -5.2D-03, 3.5D-03, 4.2D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.242298 2 C s 130 5.240909 5 C s
39 4.651565 2 C s 126 4.654935 5 C s
16 2.994485 1 C py 103 -2.994719 4 C py
73 2.687471 3 C px 160 -2.687374 6 C px
10 -2.344426 1 C s 155 -2.338036 6 C s
Vector 108 Occ=0.000000D+00 E= 1.265296D+00
MO Center= -3.7D-03, 2.6D-03, -1.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.244741 3 C dxz 171 -1.244267 6 C dxz
28 1.219803 1 C dyz 115 -1.220844 4 C dyz
57 -0.717021 2 C dyz 144 0.715145 5 C dyz
184 -0.657418 7 H pz 194 -0.657423 8 H pz
204 -0.657752 9 H pz 214 -0.657797 10 H pz
Vector 109 Occ=0.000000D+00 E= 1.274055D+00
MO Center= -4.0D-03, 2.9D-03, 6.9D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.498164 2 C dyz 144 1.498570 5 C dyz
26 -1.261269 1 C dxz 113 -1.261528 4 C dxz
86 -1.040311 3 C dyz 173 -1.038398 6 C dyz
55 0.747321 2 C dxz 142 0.748423 5 C dxz
84 0.716554 3 C dxz 171 0.716964 6 C dxz
Vector 110 Occ=0.000000D+00 E= 1.303245D+00
MO Center= -1.5D-02, 8.2D-03, 5.8D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.293861 2 C s 126 -6.291004 5 C s
11 -3.490191 1 C px 98 -3.419140 4 C px
43 -3.102174 2 C s 130 3.101115 5 C s
157 -3.081672 6 C py 70 -3.025681 3 C py
41 2.487417 2 C py 128 2.407283 5 C py
Vector 111 Occ=0.000000D+00 E= 1.304105D+00
MO Center= -2.3D-03, 1.9D-03, 1.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.597970 2 C px 127 3.601140 5 C px
10 2.519529 1 C s 155 2.523241 6 C s
68 -2.492186 3 C s 97 -2.493537 4 C s
11 2.306742 1 C px 98 2.304590 4 C px
83 1.880591 3 C dxy 170 -1.879454 6 C dxy
Vector 112 Occ=0.000000D+00 E= 1.306116D+00
MO Center= -3.9D-03, 2.9D-03, -1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.976809 1 C dyz 115 -1.977331 4 C dyz
86 -1.477676 3 C dyz 173 1.477784 6 C dyz
84 -1.366166 3 C dxz 171 1.364695 6 C dxz
184 -0.629045 7 H pz 194 0.630224 8 H pz
204 -0.629697 9 H pz 214 0.629808 10 H pz
Vector 113 Occ=0.000000D+00 E= 1.310087D+00
MO Center= 7.0D-03, -2.6D-03, 1.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 17.892775 2 C px 127 -17.888173 5 C px
10 9.914154 1 C s 68 -9.892191 3 C s
97 9.890336 4 C s 155 -9.916734 6 C s
41 -8.924178 2 C py 128 8.934530 5 C py
11 8.078225 1 C px 98 -8.118018 4 C px
Vector 114 Occ=0.000000D+00 E= 1.349544D+00
MO Center= -4.3D-03, 3.1D-03, 4.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.744063 2 C dxz 142 2.744495 5 C dxz
84 1.592355 3 C dxz 171 1.593438 6 C dxz
26 1.438379 1 C dxz 113 1.437581 4 C dxz
57 -1.369929 2 C dyz 144 -1.369081 5 C dyz
28 -0.912411 1 C dyz 115 -0.910807 4 C dyz
Vector 115 Occ=0.000000D+00 E= 1.357544D+00
MO Center= -5.6D-03, 3.6D-03, 3.3D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.252896 2 C s 130 -16.253259 5 C s
39 15.943935 2 C s 126 15.941491 5 C s
10 -9.486827 1 C s 68 -9.492938 3 C s
97 -9.477659 4 C s 155 -9.497498 6 C s
14 7.426088 1 C s 72 7.435910 3 C s
Vector 116 Occ=0.000000D+00 E= 1.369430D+00
MO Center= -4.0D-03, 2.8D-03, 3.0D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 27.661542 1 C s 68 -27.657934 3 C s
97 27.662622 4 C s 155 -27.657474 6 C s
40 14.284167 2 C px 127 -14.281129 5 C px
69 9.798044 3 C px 156 -9.801862 6 C px
12 -8.331128 1 C py 99 8.328864 4 C py
Vector 117 Occ=0.000000D+00 E= 1.438527D+00
MO Center= -5.1D-03, 3.6D-03, 1.2D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.387005 2 C s 126 9.380478 5 C s
69 2.574739 3 C px 156 -2.575791 6 C px
177 -1.988435 7 H s 187 -1.989084 8 H s
197 -1.988256 9 H s 207 -1.987504 10 H s
11 -1.930450 1 C px 98 1.926666 4 C px
Vector 118 Occ=0.000000D+00 E= 1.459957D+00
MO Center= -3.8D-03, 2.6D-03, 1.8D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.179898 2 C s 126 -12.181658 5 C s
12 5.207877 1 C py 99 5.214957 4 C py
69 4.554631 3 C px 156 4.550357 6 C px
43 -3.512046 2 C s 130 3.512734 5 C s
177 -3.507296 7 H s 187 -3.510090 8 H s
Vector 119 Occ=0.000000D+00 E= 1.489548D+00
MO Center= -4.5D-03, 3.0D-03, -8.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 35.441632 2 C s 126 -35.443486 5 C s
10 -22.342272 1 C s 68 -22.355832 3 C s
97 22.355896 4 C s 155 22.342720 6 C s
69 6.657107 3 C px 156 6.660507 6 C px
35 -6.551968 2 C s 122 6.552181 5 C s
Vector 120 Occ=0.000000D+00 E= 1.500627D+00
MO Center= -4.3D-03, 3.0D-03, 1.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.466790 1 C dyz 115 2.465313 4 C dyz
84 2.187579 3 C dxz 171 2.189233 6 C dxz
46 -1.844943 2 C pz 133 1.844948 5 C pz
42 1.659429 2 C pz 129 -1.659502 5 C pz
57 -1.494824 2 C dyz 144 -1.496371 5 C dyz
Vector 121 Occ=0.000000D+00 E= 1.525369D+00
MO Center= -5.1D-03, 3.6D-03, 2.0D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.648919 1 C s 68 -4.649899 3 C s
97 -4.644498 4 C s 155 4.651944 6 C s
177 -2.538809 7 H s 187 2.537295 8 H s
197 2.537138 9 H s 207 -2.537997 10 H s
16 1.897932 1 C py 103 1.893828 4 C py
Vector 122 Occ=0.000000D+00 E= 1.544692D+00
MO Center= -4.2D-03, 3.3D-03, 1.2D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.514749 2 C px 127 6.512020 5 C px
68 -4.416480 3 C s 155 4.412865 6 C s
10 4.376407 1 C s 97 -4.387302 4 C s
41 -3.263447 2 C py 128 -3.260164 5 C py
27 2.679492 1 C dyy 114 -2.673632 4 C dyy
Vector 123 Occ=0.000000D+00 E= 1.546576D+00
MO Center= -2.5D-02, 1.4D-02, 3.6D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.997801 2 C s 126 -12.998313 5 C s
10 -11.166096 1 C s 155 11.152191 6 C s
68 -11.041214 3 C s 97 11.056526 4 C s
41 -6.144809 2 C py 128 -6.070163 5 C py
99 5.302046 4 C py 12 5.197134 1 C py
Vector 124 Occ=0.000000D+00 E= 1.549607D+00
MO Center= 1.7D-02, -8.3D-03, 3.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.656625 2 C px 131 -14.615959 5 C px
103 -9.953158 4 C py 16 9.870012 1 C py
132 7.345234 5 C py 45 -7.262986 2 C py
74 -7.264590 3 C py 161 7.148462 6 C py
73 -6.989838 3 C px 160 6.972440 6 C px
Vector 125 Occ=0.000000D+00 E= 1.553408D+00
MO Center= -2.9D-03, 2.3D-03, -3.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.330742 2 C dxz 142 -3.332132 5 C dxz
84 2.464866 3 C dxz 171 -2.460365 6 C dxz
26 1.999113 1 C dxz 113 -2.000704 4 C dxz
57 -1.663909 2 C dyz 144 1.661024 5 C dyz
28 -1.574994 1 C dyz 115 1.578959 4 C dyz
Vector 126 Occ=0.000000D+00 E= 1.632172D+00
MO Center= -4.6D-02, 2.4D-02, 1.2D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.976639 2 C s 126 -19.976970 5 C s
68 -12.050823 3 C s 97 12.051107 4 C s
10 -11.986136 1 C s 155 11.986101 6 C s
12 5.630718 1 C py 69 5.590890 3 C px
99 5.614633 4 C py 156 5.590612 6 C px
Vector 127 Occ=0.000000D+00 E= 1.646047D+00
MO Center= 3.9D-02, -1.8D-02, 5.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -3.437881 3 C dxy 170 -3.347702 6 C dxy
40 3.156985 2 C px 127 -3.108679 5 C px
10 2.126770 1 C s 155 -2.113928 6 C s
44 2.093306 2 C px 131 -2.075377 5 C px
97 1.809447 4 C s 68 -1.796989 3 C s
Vector 128 Occ=0.000000D+00 E= 1.646938D+00
MO Center= -4.0D-03, 2.8D-03, 2.0D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.598897 2 C s 130 11.599361 5 C s
14 -3.774510 1 C s 72 -3.784687 3 C s
101 -3.781112 4 C s 159 -3.777529 6 C s
10 3.428997 1 C s 68 3.434677 3 C s
97 3.427661 4 C s 155 3.436215 6 C s
Vector 129 Occ=0.000000D+00 E= 1.805563D+00
MO Center= -3.7D-03, 2.6D-03, 1.0D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.065793 7 H s 186 -3.068159 8 H s
196 -3.068187 9 H s 206 -3.065494 10 H s
27 2.888370 1 C dyy 114 2.889737 4 C dyy
43 -2.392242 2 C s 82 2.399986 3 C dxx
130 -2.392473 5 C s 169 2.399876 6 C dxx
Vector 130 Occ=0.000000D+00 E= 1.829951D+00
MO Center= -3.8D-03, 3.1D-03, 2.6D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.681709 1 C dxy 112 3.681331 4 C dxy
176 -3.624319 7 H s 186 3.625779 8 H s
196 3.626006 9 H s 206 -3.623900 10 H s
10 3.355122 1 C s 40 3.356067 2 C px
68 -3.353443 3 C s 97 -3.356797 4 C s
Vector 131 Occ=0.000000D+00 E= 1.882636D+00
MO Center= -4.4D-03, 2.8D-03, 2.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.793740 1 C s 68 -7.799676 3 C s
97 7.798369 4 C s 155 -7.792434 6 C s
40 7.517689 2 C px 127 -7.518862 5 C px
69 4.501752 3 C px 156 -4.497916 6 C px
41 -3.754568 2 C py 128 3.748836 5 C py
Vector 132 Occ=0.000000D+00 E= 2.079675D+00
MO Center= -3.7D-03, 2.8D-03, 3.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.087283 2 C dxx 140 4.087548 5 C dxx
54 -3.668510 2 C dxy 141 -3.666965 5 C dxy
43 3.512187 2 C s 130 3.512261 5 C s
6 -2.478953 1 C s 64 -2.476980 3 C s
93 -2.476694 4 C s 151 -2.478049 6 C s
Vector 133 Occ=0.000000D+00 E= 2.231669D+00
MO Center= -9.0D-03, 5.2D-03, 3.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.901993 1 C s 151 -6.902130 6 C s
64 6.846435 3 C s 93 -6.846852 4 C s
27 6.693657 1 C dyy 169 -6.717186 6 C dxx
82 6.628079 3 C dxx 114 -6.609944 4 C dyy
176 -5.863261 7 H s 206 5.863457 10 H s
Vector 134 Occ=0.000000D+00 E= 2.270143D+00
MO Center= 3.8D-04, 6.7D-04, 8.2D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 11.035934 8 H s 196 -11.035800 9 H s
82 -10.959791 3 C dxx 176 -10.977433 7 H s
206 10.977509 10 H s 169 -10.894301 6 C dxx
114 10.423674 4 C dyy 27 10.358861 1 C dyy
25 -7.495476 1 C dxy 112 -7.525629 4 C dxy
Vector 135 Occ=0.000000D+00 E= 2.524498D+00
MO Center= -3.3D-03, 2.5D-03, 2.8D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.326152 2 C s 126 -15.326060 5 C s
10 -10.288469 1 C s 68 -10.310214 3 C s
97 10.310697 4 C s 155 10.287815 6 C s
176 -7.118357 7 H s 186 -7.141469 8 H s
196 7.141392 9 H s 206 7.118133 10 H s
Vector 136 Occ=0.000000D+00 E= 2.629996D+00
MO Center= -4.0D-03, 3.0D-03, 1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.630428 2 C pz 125 0.630241 5 C pz
9 0.623187 1 C pz 67 0.623426 3 C pz
96 0.623334 4 C pz 154 0.623126 6 C pz
34 -0.539443 2 C pz 121 -0.539346 5 C pz
5 -0.532980 1 C pz 63 -0.533204 3 C pz
Vector 137 Occ=0.000000D+00 E= 2.713161D+00
MO Center= -5.1D-03, 3.4D-03, 2.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.094409 7 H s 186 -2.094106 8 H s
196 -2.094289 9 H s 206 2.094716 10 H s
10 1.624231 1 C s 68 -1.625071 3 C s
97 -1.623071 4 C s 155 1.627430 6 C s
69 1.466782 3 C px 156 1.468368 6 C px
Vector 138 Occ=0.000000D+00 E= 2.722070D+00
MO Center= -4.3D-03, 2.9D-03, 2.2D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.680106 2 C pz 125 -0.679805 5 C pz
9 0.640167 1 C pz 67 0.640229 3 C pz
96 -0.640371 4 C pz 154 -0.640505 6 C pz
34 -0.565400 2 C pz 121 0.565204 5 C pz
5 -0.523527 1 C pz 63 -0.523583 3 C pz
Vector 139 Occ=0.000000D+00 E= 2.754310D+00
MO Center= -2.5D-03, 2.1D-03, 2.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.993451 2 C pz 125 0.993652 5 C pz
34 -0.749044 2 C pz 121 -0.749218 5 C pz
42 -0.514631 2 C pz 129 -0.514587 5 C pz
9 -0.488308 1 C pz 67 -0.489897 3 C pz
96 -0.489627 4 C pz 154 -0.488047 6 C pz
Vector 140 Occ=0.000000D+00 E= 2.807804D+00
MO Center= -5.7D-03, 3.8D-03, 1.6D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.856911 1 C pz 67 -0.855615 3 C pz
96 -0.855669 4 C pz 154 0.856829 6 C pz
5 -0.629107 1 C pz 63 0.628217 3 C pz
92 0.628249 4 C pz 150 -0.629036 6 C pz
55 0.620327 2 C dxz 142 0.620696 5 C dxz
Vector 141 Occ=0.000000D+00 E= 2.809606D+00
MO Center= -3.1D-03, 2.5D-03, 2.2D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.017140 2 C s 126 2.017328 5 C s
176 -1.748939 7 H s 186 -1.752002 8 H s
196 -1.751629 9 H s 206 -1.749595 10 H s
43 -1.685177 2 C s 130 -1.685113 5 C s
12 1.314012 1 C py 99 -1.315912 4 C py
Vector 142 Occ=0.000000D+00 E= 2.996890D+00
MO Center= -1.1D-02, 6.5D-03, 1.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.579859 1 C s 155 1.578813 6 C s
68 -1.547476 3 C s 97 -1.548518 4 C s
83 -0.998342 3 C dxy 170 0.994753 6 C dxy
25 0.886295 1 C dxy 112 -0.886111 4 C dxy
24 -0.697541 1 C dxx 111 0.693565 4 C dxx
Vector 143 Occ=0.000000D+00 E= 3.020092D+00
MO Center= 2.7D-03, -4.6D-04, 1.1D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.078088 2 C s 126 6.077666 5 C s
10 -2.847398 1 C s 68 -2.859159 3 C s
97 -2.859040 4 C s 155 -2.846620 6 C s
12 2.490887 1 C py 69 2.500620 3 C px
99 -2.496777 4 C py 156 -2.497467 6 C px
Vector 144 Occ=0.000000D+00 E= 3.124714D+00
MO Center= -4.4D-03, 3.1D-03, 2.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675289 2 C dxz 142 -1.675399 5 C dxz
84 1.186659 3 C dxz 171 -1.185977 6 C dxz
9 1.128717 1 C pz 67 -1.128076 3 C pz
96 1.128189 4 C pz 154 -1.128890 6 C pz
28 -0.965693 1 C dyz 115 0.966938 4 C dyz
Vector 145 Occ=0.000000D+00 E= 3.129278D+00
MO Center= -2.9D-04, 1.1D-03, 1.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.830213 3 C dxz 165 0.827889 6 C dxz
109 -0.738116 4 C dyz 22 -0.733718 1 C dyz
39 -0.547614 2 C s 55 0.549585 2 C dxz
126 0.547133 5 C s 142 0.548686 5 C dxz
49 -0.443683 2 C dxz 136 -0.445279 5 C dxz
Vector 146 Occ=0.000000D+00 E= 3.145999D+00
MO Center= -4.8D-03, 3.3D-03, 1.4D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.086551 2 C s 130 4.086558 5 C s
54 1.839622 2 C dxy 141 1.837007 5 C dxy
14 -1.688252 1 C s 72 -1.687065 3 C s
101 -1.690838 4 C s 159 -1.684382 6 C s
176 -1.641051 7 H s 186 -1.638354 8 H s
Vector 147 Occ=0.000000D+00 E= 3.164334D+00
MO Center= 1.5D-03, 2.0D-04, 3.7D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.864241 7 H s 186 1.862470 8 H s
196 1.861497 9 H s 206 1.863552 10 H s
35 1.602531 2 C s 43 1.608109 2 C s
122 1.601987 5 C s 130 1.607955 5 C s
53 1.501439 2 C dxx 140 1.503742 5 C dxx
Vector 148 Occ=0.000000D+00 E= 3.165359D+00
MO Center= -3.5D-03, 2.6D-03, 1.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.264002 2 C pz 125 -1.264017 5 C pz
28 0.868692 1 C dyz 115 0.871253 4 C dyz
84 0.849634 3 C dxz 171 0.847545 6 C dxz
34 -0.768442 2 C pz 121 0.768460 5 C pz
9 -0.656695 1 C pz 67 -0.659505 3 C pz
Vector 149 Occ=0.000000D+00 E= 3.190252D+00
MO Center= 6.7D-03, -2.5D-03, 1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.708641 4 C dyz 22 0.702679 1 C dyz
80 0.693519 3 C dyz 138 -0.682241 5 C dyz
51 0.678406 2 C dyz 167 -0.677925 6 C dyz
115 0.464178 4 C dyz 28 -0.457288 1 C dyz
165 -0.369432 6 C dxz 78 0.365130 3 C dxz
Vector 150 Occ=0.000000D+00 E= 3.211548D+00
MO Center= -1.0D-02, 6.0D-03, 1.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.197820 1 C s 68 -1.199880 3 C s
97 -1.198684 4 C s 155 1.198053 6 C s
36 0.943436 2 C px 123 0.940450 5 C px
69 0.805552 3 C px 156 0.799693 6 C px
127 0.765343 5 C px 40 0.761236 2 C px
Vector 151 Occ=0.000000D+00 E= 3.219162D+00
MO Center= -1.8D-02, 9.8D-03, 2.0D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.914896 6 C dyz 80 -0.904335 3 C dyz
55 0.855959 2 C dxz 142 0.858235 5 C dxz
20 0.742132 1 C dxz 107 0.736851 4 C dxz
39 0.551025 2 C s 126 -0.551029 5 C s
22 0.535541 1 C dyz 109 0.524695 4 C dyz
Vector 152 Occ=0.000000D+00 E= 3.226580D+00
MO Center= -1.6D-02, 8.7D-03, 7.7D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.880250 1 C s 155 -3.879755 6 C s
68 -3.770707 3 C s 97 3.770469 4 C s
176 3.125249 7 H s 206 -3.123914 10 H s
186 -3.078826 8 H s 196 3.080084 9 H s
12 -2.950441 1 C py 99 2.890291 4 C py
Vector 153 Occ=0.000000D+00 E= 3.255506D+00
MO Center= 6.4D-03, -2.4D-03, 2.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 26.383181 2 C s 126 -26.382911 5 C s
10 -14.845447 1 C s 68 -14.903511 3 C s
97 14.903442 4 C s 155 14.845170 6 C s
69 8.353719 3 C px 156 8.319622 6 C px
12 8.099128 1 C py 99 8.131463 4 C py
Vector 154 Occ=0.000000D+00 E= 3.269388D+00
MO Center= -4.9D-03, 3.2D-03, 3.0D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.784099 1 C dxz 107 -0.782933 4 C dxz
84 -0.706776 3 C dxz 171 0.705129 6 C dxz
49 -0.692386 2 C dxz 136 0.692708 5 C dxz
78 0.652678 3 C dxz 165 -0.653314 6 C dxz
55 0.623868 2 C dxz 142 -0.623805 5 C dxz
Vector 155 Occ=0.000000D+00 E= 3.342648D+00
MO Center= -1.2D-02, 6.8D-03, 2.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.628593 1 C s 64 1.623429 3 C s
93 1.623095 4 C s 151 1.628681 6 C s
53 -1.138294 2 C dxx 140 -1.140674 5 C dxx
10 -1.050884 1 C s 155 -1.052195 6 C s
68 -1.036468 3 C s 97 -1.035521 4 C s
Vector 156 Occ=0.000000D+00 E= 3.383237D+00
MO Center= -9.2D-04, 1.4D-03, 1.7D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.992960 2 C px 127 3.992629 5 C px
10 3.853429 1 C s 68 -3.850006 3 C s
97 -3.852343 4 C s 155 3.853467 6 C s
41 -1.991397 2 C py 128 -1.992850 5 C py
11 1.761786 1 C px 98 1.761511 4 C px
Vector 157 Occ=0.000000D+00 E= 3.392528D+00
MO Center= -5.4D-03, 3.7D-03, -1.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.094535 2 C dyz 138 1.094786 5 C dyz
57 -0.862895 2 C dyz 144 -0.863359 5 C dyz
49 0.546740 2 C dxz 136 0.545650 5 C dxz
28 -0.524415 1 C dyz 84 -0.520529 3 C dxz
115 -0.522254 4 C dyz 171 -0.522481 6 C dxz
Vector 158 Occ=0.000000D+00 E= 3.399399D+00
MO Center= 2.6D-03, -3.2D-04, 2.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.759054 3 C s 155 3.749358 6 C s
10 3.703313 1 C s 97 -3.708673 4 C s
40 3.237164 2 C px 127 3.236772 5 C px
41 -1.618317 2 C py 128 -1.616627 5 C py
69 1.534271 3 C px 156 1.531615 6 C px
Vector 159 Occ=0.000000D+00 E= 3.402020D+00
MO Center= -6.9D-03, 4.4D-03, 5.3D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.068258 1 C s 68 10.032191 3 C s
97 -10.046097 4 C s 155 -10.054516 6 C s
39 -6.668330 2 C s 126 6.668492 5 C s
12 -4.689659 1 C py 99 -4.680768 4 C py
69 -4.091180 3 C px 156 -4.102440 6 C px
Vector 160 Occ=0.000000D+00 E= 3.412272D+00
MO Center= -4.1D-03, 2.7D-03, 2.0D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.291082 1 C s 68 -6.295490 3 C s
97 6.296374 4 C s 155 -6.292082 6 C s
12 -3.099685 1 C py 69 3.096315 3 C px
99 3.102503 4 C py 156 -3.096434 6 C px
40 2.710386 2 C px 127 -2.711674 5 C px
Vector 161 Occ=0.000000D+00 E= 3.423343D+00
MO Center= -3.9D-03, 2.7D-03, 1.8D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.840289 1 C dxz 107 -0.840350 4 C dxz
80 0.697442 3 C dyz 167 -0.697782 6 C dyz
51 -0.680392 2 C dyz 138 0.681950 5 C dyz
42 0.568328 2 C pz 129 0.568148 5 C pz
26 -0.550324 1 C dxz 113 0.552095 4 C dxz
Vector 162 Occ=0.000000D+00 E= 3.462146D+00
MO Center= -2.4D-03, 2.1D-03, 2.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.832148 2 C dyz 138 -0.831037 5 C dyz
84 0.803067 3 C dxz 171 -0.802117 6 C dxz
78 -0.715709 3 C dxz 165 0.714976 6 C dxz
28 0.690040 1 C dyz 115 -0.690103 4 C dyz
57 -0.655689 2 C dyz 144 0.653777 5 C dyz
Vector 163 Occ=0.000000D+00 E= 3.480179D+00
MO Center= -4.0D-03, 2.9D-03, 3.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.814592 1 C s 68 -6.838374 3 C s
97 6.838020 4 C s 155 -6.814552 6 C s
12 -3.855252 1 C py 99 3.862856 4 C py
69 3.677560 3 C px 156 -3.671004 6 C px
40 3.344863 2 C px 127 -3.346043 5 C px
Vector 164 Occ=0.000000D+00 E= 3.501926D+00
MO Center= -1.9D-01, 9.5D-02, -9.1D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.005182 1 C dyz 22 0.940934 1 C dyz
115 0.935537 4 C dyz 173 -0.921853 6 C dyz
167 0.909977 6 C dyz 109 -0.858833 4 C dyz
86 0.685846 3 C dyz 84 0.654540 3 C dxz
80 -0.650680 3 C dyz 78 -0.585044 3 C dxz
Vector 165 Occ=0.000000D+00 E= 3.503604D+00
MO Center= 1.8D-01, -9.0D-02, 2.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.049093 3 C dyz 107 0.996749 4 C dxz
86 -0.964738 3 C dyz 113 -0.922361 4 C dxz
20 0.912902 1 C dxz 26 -0.844315 1 C dxz
167 0.833385 6 C dyz 173 -0.742686 6 C dyz
42 0.429473 2 C pz 129 -0.429378 5 C pz
Vector 166 Occ=0.000000D+00 E= 3.528336D+00
MO Center= -7.1D-03, 4.4D-03, 3.1D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.435538 2 C s 126 -14.435310 5 C s
10 -12.244949 1 C s 68 -12.190064 3 C s
97 12.189844 4 C s 155 12.245156 6 C s
12 4.618837 1 C py 99 4.619010 4 C py
69 4.535002 3 C px 156 4.556833 6 C px
Vector 167 Occ=0.000000D+00 E= 3.559619D+00
MO Center= -1.4D-03, 1.5D-03, 5.3D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.432695 5 C px 40 5.405426 2 C px
25 -4.532510 1 C dxy 112 -4.535150 4 C dxy
68 -4.457865 3 C s 97 4.458420 4 C s
169 -4.396337 6 C dxx 82 -4.366459 3 C dxx
10 4.284484 1 C s 155 -4.284479 6 C s
Vector 168 Occ=0.000000D+00 E= 3.581087D+00
MO Center= -5.1D-03, 3.7D-03, 2.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.041485 2 C s 126 4.037952 5 C s
43 -2.511564 2 C s 130 -2.511345 5 C s
10 -1.905661 1 C s 68 -1.905819 3 C s
97 -1.904149 4 C s 155 -1.904928 6 C s
35 -1.664519 2 C s 122 -1.664483 5 C s
Vector 169 Occ=0.000000D+00 E= 3.618741D+00
MO Center= -1.3D-03, 1.4D-03, 1.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.474150 1 C dyz 115 1.477080 4 C dyz
84 1.445168 3 C dxz 171 1.440859 6 C dxz
42 1.373366 2 C pz 129 -1.373368 5 C pz
57 -1.013598 2 C dyz 144 -1.010161 5 C dyz
13 -0.942504 1 C pz 71 -0.945526 3 C pz
Vector 170 Occ=0.000000D+00 E= 3.632581D+00
MO Center= -5.7D-03, 4.1D-03, 3.3D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.472131 2 C dxz 142 1.471566 5 C dxz
49 -1.178230 2 C dxz 136 -1.177963 5 C dxz
57 -0.735435 2 C dyz 144 -0.734157 5 C dyz
26 0.625074 1 C dxz 113 0.622685 4 C dxz
51 0.588468 2 C dyz 138 0.587724 5 C dyz
Vector 171 Occ=0.000000D+00 E= 3.662316D+00
MO Center= -3.6D-03, 2.5D-03, 2.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.744665 2 C s 126 -6.745762 5 C s
27 -3.896818 1 C dyy 114 3.905977 4 C dyy
82 -3.490593 3 C dxx 169 3.480827 6 C dxx
6 -3.384146 1 C s 64 -3.393757 3 C s
93 3.393365 4 C s 151 3.383531 6 C s
Vector 172 Occ=0.000000D+00 E= 3.693536D+00
MO Center= -5.9D-03, 3.5D-03, 3.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.004433 2 C dxz 142 -2.003589 5 C dxz
49 -1.154295 2 C dxz 136 1.154017 5 C dxz
57 -0.998641 2 C dyz 144 1.001409 5 C dyz
26 0.982223 1 C dxz 113 -0.981209 4 C dxz
171 -0.889806 6 C dxz 84 0.884307 3 C dxz
Vector 173 Occ=0.000000D+00 E= 3.706543D+00
MO Center= -3.7D-03, 3.2D-03, 2.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.326995 2 C s 130 5.327449 5 C s
53 4.053622 2 C dxx 140 4.053693 5 C dxx
54 -3.600318 2 C dxy 141 -3.598863 5 C dxy
6 -2.847089 1 C s 64 -2.842886 3 C s
93 -2.841078 4 C s 151 -2.844860 6 C s
Vector 174 Occ=0.000000D+00 E= 3.718440D+00
MO Center= 5.6D-04, 9.8D-05, 2.2D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.510392 2 C s 126 -11.508599 5 C s
10 -7.399376 1 C s 68 -7.424874 3 C s
97 7.426794 4 C s 155 7.398371 6 C s
82 5.631415 3 C dxx 169 -5.594579 6 C dxx
186 -5.152058 8 H s 196 5.155228 9 H s
Vector 175 Occ=0.000000D+00 E= 3.739049D+00
MO Center= -4.5D-03, 3.5D-03, 1.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.991439 1 C dxy 112 -1.991027 4 C dxy
186 -1.867296 8 H s 82 1.851805 3 C dxx
176 1.855917 7 H s 196 -1.857881 9 H s
206 1.859300 10 H s 169 -1.843770 6 C dxx
54 1.731473 2 C dxy 141 -1.727345 5 C dxy
Vector 176 Occ=0.000000D+00 E= 3.760518D+00
MO Center= -6.3D-03, 3.7D-03, 2.7D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.063030 1 C s 68 -8.038350 3 C s
97 8.039474 4 C s 155 -8.063884 6 C s
27 -5.442901 1 C dyy 114 -5.422790 4 C dyy
169 5.394729 6 C dxx 82 5.367353 3 C dxx
176 4.738169 7 H s 186 -4.716518 8 H s
Vector 177 Occ=0.000000D+00 E= 3.899719D+00
MO Center= -5.1D-03, 3.5D-03, 1.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.382785 2 C s 126 -6.382486 5 C s
54 -4.946188 2 C dxy 141 4.944352 5 C dxy
83 4.483519 3 C dxy 170 -4.487281 6 C dxy
53 4.359034 2 C dxx 140 -4.360519 5 C dxx
176 -3.869930 7 H s 186 -3.864176 8 H s
Vector 178 Occ=0.000000D+00 E= 3.944455D+00
MO Center= -3.6D-03, 2.6D-03, 2.5D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.646682 2 C s 126 -0.646672 5 C s
181 -0.568809 7 H pz 191 0.569059 8 H pz
201 0.568941 9 H pz 211 -0.568931 10 H pz
84 0.472410 3 C dxz 171 0.474070 6 C dxz
184 0.462628 7 H pz 194 -0.463227 8 H pz
Vector 179 Occ=0.000000D+00 E= 3.966516D+00
MO Center= -6.3D-03, 4.0D-03, 2.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.573854 7 H pz 191 0.573209 8 H pz
201 0.573066 9 H pz 211 0.574024 10 H pz
184 -0.507193 7 H pz 194 -0.507668 8 H pz
204 -0.507773 9 H pz 214 -0.507471 10 H pz
22 -0.482218 1 C dyz 28 0.481768 1 C dyz
Vector 180 Occ=0.000000D+00 E= 3.969668D+00
MO Center= -2.3D-03, 2.3D-03, 7.4D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -5.475283 7 H s 186 5.482672 8 H s
196 -5.482994 9 H s 206 5.473423 10 H s
27 5.427614 1 C dyy 114 5.435155 4 C dyy
82 -4.770653 3 C dxx 169 -4.763009 6 C dxx
6 3.731301 1 C s 64 -3.738001 3 C s
Vector 181 Occ=0.000000D+00 E= 3.982996D+00
MO Center= -1.7D-02, 9.2D-03, 3.9D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.615542 3 C dxz 171 -0.617827 6 C dxz
181 -0.580833 7 H pz 211 0.580367 10 H pz
191 0.576040 8 H pz 201 -0.576542 9 H pz
28 -0.554689 1 C dyz 115 0.553352 4 C dyz
184 0.539784 7 H pz 214 -0.539412 10 H pz
Vector 182 Occ=0.000000D+00 E= 3.984752D+00
MO Center= -4.5D-03, 3.0D-03, 2.7D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.348351 1 C s 68 -4.345331 3 C s
97 -4.346263 4 C s 155 4.347415 6 C s
40 2.705962 2 C px 127 2.706542 5 C px
41 -1.350409 2 C py 128 -1.350151 5 C py
11 1.297404 1 C px 98 1.297122 4 C px
Vector 183 Occ=0.000000D+00 E= 4.007891D+00
MO Center= 8.3D-03, -3.2D-03, 3.5D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.611325 8 H pz 201 -0.611417 9 H pz
181 0.607557 7 H pz 211 -0.607427 10 H pz
194 -0.566173 8 H pz 204 0.566236 9 H pz
184 -0.562587 7 H pz 214 0.562460 10 H pz
13 0.432588 1 C pz 71 0.434041 3 C pz
Vector 184 Occ=0.000000D+00 E= 4.032695D+00
MO Center= -1.9D-02, 1.0D-02, 9.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.659864 7 H s 206 3.661290 10 H s
186 3.603007 8 H s 196 3.601811 9 H s
27 -2.866624 1 C dyy 169 -2.849060 6 C dxx
114 -2.833964 4 C dyy 82 -2.819689 3 C dxx
39 -2.741937 2 C s 126 -2.741727 5 C s
Vector 185 Occ=0.000000D+00 E= 4.046288D+00
MO Center= 1.1D-02, -4.6D-03, 1.9D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -2.736077 8 H s 196 -2.738114 9 H s
176 2.650575 7 H s 206 2.650887 10 H s
65 1.564838 3 C px 152 1.528756 6 C px
95 -1.502090 4 C py 114 1.507043 4 C dyy
8 -1.463709 1 C py 27 -1.440263 1 C dyy
Vector 186 Occ=0.000000D+00 E= 4.088079D+00
MO Center= -3.4D-03, 2.6D-03, 2.9D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.490799 1 C s 68 2.494318 3 C s
97 2.493344 4 C s 155 2.492154 6 C s
39 -2.057368 2 C s 126 -2.057723 5 C s
43 2.044136 2 C s 130 2.044155 5 C s
53 1.580236 2 C dxx 140 1.579731 5 C dxx
Vector 187 Occ=0.000000D+00 E= 4.183070D+00
MO Center= -5.5D-03, 3.6D-03, 2.9D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.910680 3 C py 157 1.912004 6 C py
11 1.449394 1 C px 54 -1.453100 2 C dxy
98 1.446371 4 C px 141 1.451610 5 C dxy
53 1.365258 2 C dxx 140 -1.366303 5 C dxx
12 1.253780 1 C py 99 1.255690 4 C py
Vector 188 Occ=0.000000D+00 E= 4.194531D+00
MO Center= -6.8D-03, 4.2D-03, 2.2D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.186083 2 C px 127 -9.186063 5 C px
10 8.412402 1 C s 68 -8.383140 3 C s
97 8.383222 4 C s 155 -8.412083 6 C s
11 4.757541 1 C px 98 -4.753342 4 C px
41 -4.584035 2 C py 128 4.584209 5 C py
Vector 189 Occ=0.000000D+00 E= 4.216024D+00
MO Center= -1.6D-03, 1.7D-03, 3.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.229102 2 C s 126 -7.228968 5 C s
82 5.406918 3 C dxx 169 -5.377493 6 C dxx
186 -5.305373 8 H s 196 5.305067 9 H s
176 -5.275693 7 H s 206 5.276103 10 H s
114 -5.202263 4 C dyy 27 5.172738 1 C dyy
Vector 190 Occ=0.000000D+00 E= 4.257780D+00
MO Center= -3.1D-03, 2.5D-03, 2.0D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.847282 3 C dxx 169 1.845178 6 C dxx
36 1.742710 2 C px 123 1.743038 5 C px
176 -1.472046 7 H s 186 1.472860 8 H s
196 1.473570 9 H s 206 -1.471147 10 H s
27 1.447777 1 C dyy 114 -1.448987 4 C dyy
Vector 191 Occ=0.000000D+00 E= 4.454129D+00
MO Center= -1.9D-02, 1.0D-02, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.191060 2 C s 126 -5.191160 5 C s
10 -3.572414 1 C s 155 3.572203 6 C s
68 -3.521143 3 C s 97 3.521322 4 C s
176 2.147694 7 H s 206 -2.147208 10 H s
186 2.124222 8 H s 196 -2.124240 9 H s
Vector 192 Occ=0.000000D+00 E= 4.505697D+00
MO Center= 1.2D-02, -5.1D-03, 1.9D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.447237 2 C px 131 -3.454389 5 C px
68 -3.078852 3 C s 97 3.078843 4 C s
10 3.037206 1 C s 155 -3.037121 6 C s
16 2.097818 1 C py 103 -2.096441 4 C py
95 -1.860758 4 C py 186 1.868395 8 H s
Vector 193 Occ=0.000000D+00 E= 4.635880D+00
MO Center= -4.7D-03, 3.2D-03, 2.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.340157 2 C s 130 4.340181 5 C s
10 1.985492 1 C s 68 1.985808 3 C s
97 1.985767 4 C s 155 1.985981 6 C s
39 -1.794731 2 C s 126 -1.795178 5 C s
176 -1.776809 7 H s 186 -1.778398 8 H s
Vector 194 Occ=0.000000D+00 E= 4.835321D+00
MO Center= -8.0D-03, 4.8D-03, 1.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.366190 2 C px 131 -3.367370 5 C px
36 -2.885806 2 C px 123 2.888461 5 C px
82 2.665844 3 C dxx 169 2.646121 6 C dxx
25 2.579139 1 C dxy 112 2.590032 4 C dxy
16 2.217882 1 C py 103 -2.215304 4 C py
Vector 195 Occ=0.000000D+00 E= 4.911218D+00
MO Center= -4.9D-03, 3.3D-03, 2.7D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.718284 1 C s 68 -2.718214 3 C s
97 -2.718112 4 C s 155 2.718000 6 C s
40 2.498397 2 C px 127 2.498826 5 C px
41 -1.247109 2 C py 82 -1.243063 3 C dxx
128 -1.246693 5 C py 169 1.245554 6 C dxx
Vector 196 Occ=0.000000D+00 E= 4.933640D+00
MO Center= -3.3D-03, 2.5D-03, 2.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.571583 2 C dxx 140 2.571864 5 C dxx
54 -2.049429 2 C dxy 141 -2.048406 5 C dxy
35 1.996670 2 C s 122 1.996842 5 C s
6 -1.637726 1 C s 64 -1.636529 3 C s
93 -1.636386 4 C s 151 -1.638554 6 C s
Vector 197 Occ=0.000000D+00 E= 4.999453D+00
MO Center= -1.9D-02, 1.1D-02, 2.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.563201 1 C dyy 114 -3.486653 4 C dyy
169 -3.054414 6 C dxx 176 -3.017003 7 H s
206 3.017076 10 H s 82 2.969513 3 C dxx
186 -2.953706 8 H s 196 2.953549 9 H s
170 -2.589079 6 C dxy 83 2.553196 3 C dxy
Vector 198 Occ=0.000000D+00 E= 5.030378D+00
MO Center= 1.3D-02, -5.7D-03, 2.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.165931 2 C px 127 -4.168301 5 C px
82 -3.795827 3 C dxx 169 -3.733228 6 C dxx
114 3.645925 4 C dyy 27 3.572088 1 C dyy
186 2.873690 8 H s 196 -2.873601 9 H s
176 -2.808657 7 H s 206 2.808782 10 H s
Vector 199 Occ=0.000000D+00 E= 5.105149D+00
MO Center= -1.6D-03, 1.6D-03, 2.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.973932 2 C dxx 140 -3.977076 5 C dxx
54 -3.911287 2 C dxy 141 3.906861 5 C dxy
6 -2.356102 1 C s 64 -2.359833 3 C s
93 2.360034 4 C s 151 2.356146 6 C s
35 2.094276 2 C s 122 -2.094395 5 C s
Vector 200 Occ=0.000000D+00 E= 8.479771D+00
MO Center= -2.1D-03, 2.0D-03, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.222654 1 C s 64 3.229891 3 C s
93 3.229675 4 C s 151 3.222547 6 C s
35 3.106220 2 C s 122 3.105846 5 C s
39 1.998966 2 C s 126 1.998488 5 C s
43 -1.881022 2 C s 130 -1.880894 5 C s
Vector 201 Occ=0.000000D+00 E= 8.706953D+00
MO Center= -4.4D-03, 3.1D-03, 1.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.541109 1 C s 64 -3.537526 3 C s
93 -3.538445 4 C s 151 3.539904 6 C s
10 2.863640 1 C s 68 -2.865538 3 C s
97 -2.865855 4 C s 155 2.862863 6 C s
21 -1.628807 1 C dyy 108 1.628178 4 C dyy
Vector 202 Occ=0.000000D+00 E= 8.715510D+00
MO Center= -6.4D-03, 4.0D-03, 2.5D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.563983 2 C s 126 -4.563875 5 C s
35 3.889118 2 C s 122 -3.889184 5 C s
6 2.300294 1 C s 64 2.292918 3 C s
93 -2.291538 4 C s 151 -2.302480 6 C s
52 -1.876979 2 C dzz 139 1.877005 5 C dzz
Vector 203 Occ=0.000000D+00 E= 8.903045D+00
MO Center= -7.8D-03, 4.8D-03, 1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.592272 1 C s 155 -4.592329 6 C s
68 -4.567274 3 C s 97 4.567470 4 C s
44 3.730414 2 C px 131 -3.730759 5 C px
6 3.062015 1 C s 64 -3.053644 3 C s
93 3.053871 4 C s 151 -3.062096 6 C s
Vector 204 Occ=0.000000D+00 E= 8.964715D+00
MO Center= 2.1D-03, 1.4D-04, 2.0D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.771750 2 C s 126 -6.769917 5 C s
68 -5.165633 3 C s 97 5.164496 4 C s
10 -5.137332 1 C s 155 5.136254 6 C s
64 -2.729042 3 C s 93 2.728260 4 C s
6 -2.710099 1 C s 151 2.709212 6 C s
Vector 205 Occ=0.000000D+00 E= 9.023728D+00
MO Center= -6.0D-03, 3.5D-03, 2.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.830562 2 C s 130 5.830618 5 C s
39 -5.110293 2 C s 126 -5.113040 5 C s
35 -3.658923 2 C s 122 -3.660015 5 C s
10 2.962294 1 C s 68 2.953745 3 C s
97 2.955570 4 C s 155 2.964109 6 C s
Vector 206 Occ=0.000000D+00 E= 3.425112D+01
MO Center= -3.8D-03, 2.8D-03, 2.7D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.606425 2 C s 130 4.606403 5 C s
39 -3.975267 2 C s 126 -3.975229 5 C s
35 -3.162350 2 C s 122 -3.162255 5 C s
31 2.538074 2 C s 118 2.538018 5 C s
6 -2.426842 1 C s 64 -2.428020 3 C s
Vector 207 Occ=0.000000D+00 E= 3.478599D+01
MO Center= -4.1D-03, 2.9D-03, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.169028 1 C s 64 -3.168224 3 C s
93 -3.168256 4 C s 151 3.168918 6 C s
10 3.141066 1 C s 68 -3.140962 3 C s
97 -3.141067 4 C s 155 3.141011 6 C s
2 -2.243283 1 C s 60 2.243119 3 C s
Vector 208 Occ=0.000000D+00 E= 3.595731D+01
MO Center= -5.9D-03, 3.8D-03, 2.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.620628 2 C s 122 -3.620644 5 C s
39 3.434320 2 C s 126 -3.434354 5 C s
31 -2.477837 2 C s 118 2.477867 5 C s
10 2.368249 1 C s 68 2.362807 3 C s
97 -2.362745 4 C s 155 -2.368369 6 C s
Vector 209 Occ=0.000000D+00 E= 3.645169D+01
MO Center= -4.3D-03, 3.1D-03, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.563554 2 C s 130 -5.563572 5 C s
39 5.342415 2 C s 126 5.342355 5 C s
10 -3.654309 1 C s 68 -3.653612 3 C s
97 -3.650947 4 C s 155 -3.656773 6 C s
6 -3.223838 1 C s 64 -3.224809 3 C s
Vector 210 Occ=0.000000D+00 E= 3.649001D+01
MO Center= -3.8D-03, 2.8D-03, 1.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.693596 1 C s 68 -4.689964 3 C s
97 4.691997 4 C s 155 -4.691498 6 C s
44 3.850452 2 C px 131 -3.851196 5 C px
6 3.747500 1 C s 64 -3.747113 3 C s
93 3.748896 4 C s 151 -3.745596 6 C s
Vector 211 Occ=0.000000D+00 E= 3.720918D+01
MO Center= -2.5D-03, 2.1D-03, 2.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.700651 2 C s 126 -6.700872 5 C s
10 -4.249004 1 C s 68 -4.257163 3 C s
97 4.257058 4 C s 155 4.249372 6 C s
6 -3.735856 1 C s 64 -3.744910 3 C s
93 3.745014 4 C s 151 3.735960 6 C s
center of mass
--------------
x = -0.00774278 y = 0.00551563 z = 0.00039491
moments of inertia (a.u.)
------------------
218.545297247939 89.849755680760 0.314616674295
89.849755680760 353.765909145999 1.238238063129
0.314616674295 1.238238063129 572.291214027227
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 0.000289 0.155005 0.155005 -0.309721
1 0 1 0 -0.000468 -0.110534 -0.110534 0.220600
1 0 0 1 0.000135 -0.008046 -0.008046 0.016226
2 2 0 0 -22.585670 -114.685792 -114.685792 206.785914
2 1 1 0 -1.137274 25.543737 25.543737 -52.224749
2 1 0 1 -0.006444 0.088244 0.088244 -0.182932
2 0 2 0 -24.297652 -76.244344 -76.244344 128.191036
2 0 1 1 -0.022800 0.349317 0.349317 -0.721435
2 0 0 2 -28.465284 -14.235657 -14.235657 0.006029
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C6H4-74825.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1737.9 date: Fri Jul 7 08:42:01 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.86419E-07
Largest S eigenvalue : 8.29854E-06
Time after variat. SCF: 1737.9
Time prior to 1st pass: 1737.9
Resetting Diis
Total DFT energy = -230.886698415571
One electron energy = -686.467833769464
Coulomb energy = 299.050276345789
Exchange-Corr. energy = -33.965146517497
Nuclear repulsion energy = 190.496005525601
Numeric. integr. density = 40.000017071296
Total iterative time = 101.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.733999 2.402077 -0.009370 0.004950 -0.001625 -0.000186
2 C 0.654018 1.331910 -0.010434 0.000000 0.000000 0.000000
3 C 2.951009 0.058258 -0.009770 0.000000 0.000000 0.000000
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 1877.4 date: Fri Jul 7 08:44:20 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00335E-06
Largest S eigenvalue : 8.46613E-06
Time after variat. SCF: 1877.5
Time prior to 1st pass: 1877.5
Resetting Diis
Total DFT energy = -230.886698446301
One electron energy = -686.286616596149
Coulomb energy = 298.957594209692
Exchange-Corr. energy = -33.963298704047
Nuclear repulsion energy = 190.405622644203
Numeric. integr. density = 40.000017083818
Total iterative time = 101.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.753999 2.402077 -0.009370 -0.004908 0.001524 -0.000170
2 C 0.654018 1.331910 -0.010434 0.000000 0.000000 0.000000
3 C 2.951009 0.058258 -0.009770 0.000000 0.000000 0.000000
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 2017.0 date: Fri Jul 7 08:46:40 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.97178E-07
Largest S eigenvalue : 8.38034E-06
Time after variat. SCF: 2017.0
Time prior to 1st pass: 2017.0
Resetting Diis
Total DFT energy = -230.886687211652
One electron energy = -686.196931680074
Coulomb energy = 298.913087268760
Exchange-Corr. energy = -33.962491032890
Nuclear repulsion energy = 190.359648232551
Numeric. integr. density = 40.000017119591
Total iterative time = 101.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.412077 -0.009370 -0.001622 0.007231 -0.000190
2 C 0.654018 1.331910 -0.010434 0.000000 0.000000 0.000000
3 C 2.951009 0.058258 -0.009770 0.000000 0.000000 0.000000
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 2156.4 date: Fri Jul 7 08:48:59 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.92817E-07
Largest S eigenvalue : 8.38280E-06
Time after variat. SCF: 2156.4
Time prior to 1st pass: 2156.4
Resetting Diis
Total DFT energy = -230.886686653321
One electron energy = -686.557455578051
Coulomb energy = 299.094541631567
Exchange-Corr. energy = -33.965955037094
Nuclear repulsion energy = 190.542182330257
Numeric. integr. density = 40.000017034913
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.392077 -0.009370 0.001500 -0.007249 -0.000166
2 C 0.654018 1.331910 -0.010434 0.000000 0.000000 0.000000
3 C 2.951009 0.058258 -0.009770 0.000000 0.000000 0.000000
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 2295.9 date: Fri Jul 7 08:51:19 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.96579E-07
Largest S eigenvalue : 8.38272E-06
Time after variat. SCF: 2295.8
Time prior to 1st pass: 2295.8
Resetting Diis
Total DFT energy = -230.886719106371
One electron energy = -686.379142265969
Coulomb energy = 299.005834983452
Exchange-Corr. energy = -33.964300420492
Nuclear repulsion energy = 190.450888596638
Numeric. integr. density = 40.000017094275
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 0.000630 -0.000054 -0.000060 0.000948
2 C 0.654018 1.331910 -0.010434 0.000000 0.000000 0.000000
3 C 2.951009 0.058258 -0.009770 0.000000 0.000000 0.000000
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 2394.7 date: Fri Jul 7 08:52:57 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.95955E-07
Largest S eigenvalue : 8.38276E-06
Time after variat. SCF: 2394.7
Time prior to 1st pass: 2394.7
Resetting Diis
Total DFT energy = -230.886715581595
One electron energy = -686.377288266568
Coulomb energy = 299.004838817407
Exchange-Corr. energy = -33.964269516778
Nuclear repulsion energy = 190.450003384343
Numeric. integr. density = 40.000017109541
Total iterative time = 61.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.019370 -0.000040 -0.000036 -0.001304
2 C 0.654018 1.331910 -0.010434 0.000000 0.000000 0.000000
3 C 2.951009 0.058258 -0.009770 0.000000 0.000000 0.000000
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 2493.6 date: Fri Jul 7 08:54:36 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.99404E-07
Largest S eigenvalue : 8.41234E-06
Time after variat. SCF: 2493.5
Time prior to 1st pass: 2493.6
Resetting Diis
Total DFT energy = -230.886688103529
One electron energy = -686.305347071612
Coulomb energy = 298.967209966667
Exchange-Corr. energy = -33.963253768852
Nuclear repulsion energy = 190.414702770268
Numeric. integr. density = 40.000016936403
Total iterative time = 121.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.002450 0.001622 -0.000178
2 C 0.664018 1.331910 -0.010434 0.006936 -0.002008 -0.000074
3 C 2.951009 0.058258 -0.009770 0.000000 0.000000 0.000000
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 2668.8 date: Fri Jul 7 08:57:31 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.90218E-07
Largest S eigenvalue : 8.34992E-06
Time after variat. SCF: 2668.6
Time prior to 1st pass: 2668.6
Resetting Diis
Total DFT energy = -230.886689425430
One electron energy = -686.449885237827
Coulomb energy = 299.041101649728
Exchange-Corr. energy = -33.965227455224
Nuclear repulsion energy = 190.487321617894
Numeric. integr. density = 40.000017420298
Total iterative time = 121.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.002475 -0.001720 -0.000178
2 C 0.644018 1.331910 -0.010434 -0.006815 0.002427 -0.000059
3 C 2.951009 0.058258 -0.009770 0.000000 0.000000 0.000000
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 2844.0 date: Fri Jul 7 09:00:27 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00434E-06
Largest S eigenvalue : 8.44442E-06
Time after variat. SCF: 2843.7
Time prior to 1st pass: 2843.7
Resetting Diis
Total DFT energy = -230.886703301187
One electron energy = -686.230938136094
Coulomb energy = 298.928365732125
Exchange-Corr. energy = -33.962180771996
Nuclear repulsion energy = 190.378049874778
Numeric. integr. density = 40.000016657831
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.001185 -0.000708 -0.000184
2 C 0.654018 1.341910 -0.010434 -0.002170 0.003739 -0.000073
3 C 2.951009 0.058258 -0.009770 0.000000 0.000000 0.000000
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 2998.8 date: Fri Jul 7 09:03:01 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.85943E-07
Largest S eigenvalue : 8.31977E-06
Time after variat. SCF: 2998.5
Time prior to 1st pass: 2998.5
Resetting Diis
Total DFT energy = -230.886707445107
One electron energy = -686.523264437448
Coulomb energy = 299.079305657832
Exchange-Corr. energy = -33.966255042345
Nuclear repulsion energy = 190.523506376855
Numeric. integr. density = 40.000017644058
Total iterative time = 101.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.001223 0.000669 -0.000171
2 C 0.654018 1.321910 -0.010434 0.002281 -0.003370 -0.000060
3 C 2.951009 0.058258 -0.009770 0.000000 0.000000 0.000000
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 3153.7 date: Fri Jul 7 09:05:36 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.98460E-07
Largest S eigenvalue : 8.38648E-06
Time after variat. SCF: 3153.4
Time prior to 1st pass: 3153.4
Resetting Diis
Total DFT energy = -230.886717958924
One electron energy = -686.379160633618
Coulomb energy = 299.005754355380
Exchange-Corr. energy = -33.964295526788
Nuclear repulsion energy = 190.450983846103
Numeric. integr. density = 40.000017101421
Total iterative time = 61.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000059 -0.000053 -0.000730
2 C 0.654018 1.331910 -0.000434 0.000046 0.000223 0.001078
3 C 2.951009 0.058258 -0.009770 0.000000 0.000000 0.000000
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 3267.9 date: Fri Jul 7 09:07:31 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.99434E-07
Largest S eigenvalue : 8.38669E-06
Time after variat. SCF: 3267.6
Time prior to 1st pass: 3267.6
Resetting Diis
Total DFT energy = -230.886716629875
One electron energy = -686.376978088569
Coulomb energy = 299.004748539422
Exchange-Corr. energy = -33.964273306842
Nuclear repulsion energy = 190.449786226113
Numeric. integr. density = 40.000017098114
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000059 -0.000038 0.000374
2 C 0.654018 1.331910 -0.020434 0.000061 0.000236 -0.001211
3 C 2.951009 0.058258 -0.009770 0.000000 0.000000 0.000000
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 3382.2 date: Fri Jul 7 09:09:25 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00175E-06
Largest S eigenvalue : 8.43103E-06
Time after variat. SCF: 3381.8
Time prior to 1st pass: 3381.9
Resetting Diis
Total DFT energy = -230.886683725394
One electron energy = -686.178965208976
Coulomb energy = 298.903717481993
Exchange-Corr. energy = -33.962301553355
Nuclear repulsion energy = 190.350865554943
Numeric. integr. density = 40.000017121373
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000160 -0.000367 -0.000176
2 C 0.654018 1.331910 -0.010434 -0.002604 0.001668 -0.000066
3 C 2.961009 0.058258 -0.009770 0.007915 0.000391 0.000046
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 3545.1 date: Fri Jul 7 09:12:08 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.88084E-07
Largest S eigenvalue : 8.33240E-06
Time after variat. SCF: 3544.7
Time prior to 1st pass: 3544.7
Resetting Diis
Total DFT energy = -230.886683342875
One electron energy = -686.575888910406
Coulomb energy = 299.104308619197
Exchange-Corr. energy = -33.966163672641
Nuclear repulsion energy = 190.551060620975
Numeric. integr. density = 40.000017038659
Total iterative time = 101.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.000108 0.000319 -0.000180
2 C 0.654018 1.331910 -0.010434 0.002813 -0.001293 -0.000067
3 C 2.941009 0.058258 -0.009770 -0.007915 -0.000981 0.000132
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 3708.2 date: Fri Jul 7 09:14:51 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.89518E-07
Largest S eigenvalue : 8.31456E-06
Time after variat. SCF: 3707.7
Time prior to 1st pass: 3707.7
Resetting Diis
Total DFT energy = -230.886705147895
One electron energy = -686.341190321450
Coulomb energy = 298.986436908262
Exchange-Corr. energy = -33.963916370592
Nuclear repulsion energy = 190.431964635884
Numeric. integr. density = 40.000017106463
Total iterative time = 101.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.000635 0.000080 -0.000180
2 C 0.654018 1.331910 -0.010434 0.001103 -0.000235 -0.000070
3 C 2.951009 0.068258 -0.009770 0.000649 0.003900 0.000059
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 3871.2 date: Fri Jul 7 09:17:34 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00042E-06
Largest S eigenvalue : 8.44982E-06
Time after variat. SCF: 3870.7
Time prior to 1st pass: 3870.7
Resetting Diis
Total DFT energy = -230.886698362324
One electron energy = -686.413201272366
Coulomb energy = 299.021465651455
Exchange-Corr. energy = -33.964530849097
Nuclear repulsion energy = 190.469568107682
Numeric. integr. density = 40.000017040667
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000692 -0.000127 -0.000176
2 C 0.654018 1.331910 -0.010434 -0.000939 0.000663 -0.000063
3 C 2.951009 0.048258 -0.009770 -0.000730 -0.004638 0.000120
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 4034.0 date: Fri Jul 7 09:20:17 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.96431E-07
Largest S eigenvalue : 8.38291E-06
Time after variat. SCF: 4033.5
Time prior to 1st pass: 4033.5
Resetting Diis
Total DFT energy = -230.886716466752
One electron energy = -686.379064710805
Coulomb energy = 299.005717343521
Exchange-Corr. energy = -33.964285644364
Nuclear repulsion energy = 190.450916544896
Numeric. integr. density = 40.000017112364
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000052 -0.000045 -0.000186
2 C 0.654018 1.331910 -0.010434 0.000058 0.000223 -0.000620
3 C 2.951009 0.058258 0.000230 -0.000046 -0.000346 0.001215
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 4156.1 date: Fri Jul 7 09:22:19 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.96105E-07
Largest S eigenvalue : 8.38258E-06
Time after variat. SCF: 4155.6
Time prior to 1st pass: 4155.6
Resetting Diis
Total DFT energy = -230.886718243300
One electron energy = -686.377365160174
Coulomb energy = 299.004955941348
Exchange-Corr. energy = -33.964284272445
Nuclear repulsion energy = 190.449975247971
Numeric. integr. density = 40.000017089871
Total iterative time = 61.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000042 -0.000046 -0.000170
2 C 0.654018 1.331910 -0.010434 0.000047 0.000237 0.000487
3 C 2.951009 0.058258 -0.019770 0.000037 -0.000285 -0.001037
4 C 1.729000 -2.390407 0.013924 0.000000 0.000000 0.000000
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 4278.3 date: Fri Jul 7 09:24:21 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00335E-06
Largest S eigenvalue : 8.46602E-06
Time after variat. SCF: 4277.8
Time prior to 1st pass: 4277.8
Resetting Diis
Total DFT energy = -230.886696138583
One electron energy = -686.286560218521
Coulomb energy = 298.957507547221
Exchange-Corr. energy = -33.963298265072
Nuclear repulsion energy = 190.405654797789
Numeric. integr. density = 40.000017073358
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000618 -0.000269 -0.000174
2 C 0.654018 1.331910 -0.010434 0.000352 0.000054 -0.000067
3 C 2.951009 0.058258 -0.009770 -0.001103 -0.000961 0.000097
4 C 1.739000 -2.390407 0.013924 0.005137 -0.001324 -0.000126
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 4444.9 date: Fri Jul 7 09:27:08 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.86422E-07
Largest S eigenvalue : 8.29865E-06
Time after variat. SCF: 4444.4
Time prior to 1st pass: 4444.4
Resetting Diis
Total DFT energy = -230.886700736057
One electron energy = -686.467615006058
Coulomb energy = 299.050075521004
Exchange-Corr. energy = -33.965134486513
Nuclear repulsion energy = 190.495973235512
Numeric. integr. density = 40.000017078388
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.000562 0.000224 -0.000182
2 C 0.654018 1.331910 -0.010434 -0.000211 0.000385 -0.000066
3 C 2.951009 0.058258 -0.009770 0.001075 0.000279 0.000082
4 C 1.719000 -2.390407 0.013924 -0.004717 0.001812 -0.000140
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 4611.7 date: Fri Jul 7 09:29:54 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.92815E-07
Largest S eigenvalue : 8.38282E-06
Time after variat. SCF: 4611.2
Time prior to 1st pass: 4611.2
Resetting Diis
Total DFT energy = -230.886684672943
One electron energy = -686.557386707842
Coulomb energy = 299.094447264943
Exchange-Corr. energy = -33.965949142230
Nuclear repulsion energy = 190.542203912186
Numeric. integr. density = 40.000017023655
Total iterative time = 101.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000263 -0.000201 -0.000176
2 C 0.654018 1.331910 -0.010434 0.000635 -0.001046 -0.000059
3 C 2.951009 0.058258 -0.009770 -0.000939 -0.002610 0.000110
4 C 1.729000 -2.380407 0.013924 -0.001262 0.007454 -0.000192
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 4778.5 date: Fri Jul 7 09:32:41 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.97180E-07
Largest S eigenvalue : 8.38032E-06
Time after variat. SCF: 4777.9
Time prior to 1st pass: 4777.9
Resetting Diis
Total DFT energy = -230.886689067456
One electron energy = -686.196727959163
Coulomb energy = 298.912889782824
Exchange-Corr. energy = -33.962477862309
Nuclear repulsion energy = 190.359626971191
Numeric. integr. density = 40.000017128952
Total iterative time = 101.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.000207 0.000152 -0.000180
2 C 0.654018 1.331910 -0.010434 -0.000500 0.001471 -0.000074
3 C 2.951009 0.058258 -0.009770 0.000880 0.001880 0.000070
4 C 1.729000 -2.400407 0.013924 0.001847 -0.007050 -0.000074
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 4945.3 date: Fri Jul 7 09:35:28 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.96081E-07
Largest S eigenvalue : 8.38222E-06
Time after variat. SCF: 4944.6
Time prior to 1st pass: 4944.6
Resetting Diis
Total DFT energy = -230.886718684389
One electron energy = -686.377202363084
Coulomb energy = 299.004883464726
Exchange-Corr. energy = -33.964284081513
Nuclear repulsion energy = 190.449884295482
Numeric. integr. density = 40.000017092645
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000045 -0.000043 -0.000117
2 C 0.654018 1.331910 -0.010434 0.000051 0.000238 0.000073
3 C 2.951009 0.058258 -0.009770 0.000010 -0.000293 -0.000347
4 C 1.729000 -2.390407 0.023924 0.000246 0.000141 0.000993
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 5071.6 date: Fri Jul 7 09:37:34 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.96456E-07
Largest S eigenvalue : 8.38327E-06
Time after variat. SCF: 5070.8
Time prior to 1st pass: 5070.9
Resetting Diis
Total DFT energy = -230.886716025530
One electron energy = -686.379227501765
Coulomb energy = 299.005789809933
Exchange-Corr. energy = -33.964285835135
Nuclear repulsion energy = 190.451007501437
Numeric. integr. density = 40.000017111057
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000051 -0.000047 -0.000239
2 C 0.654018 1.331910 -0.010434 0.000058 0.000219 -0.000206
3 C 2.951009 0.058258 -0.009770 -0.000010 -0.000332 0.000525
4 C 1.729000 -2.390407 0.003924 0.000232 0.000257 -0.001259
5 C -0.669773 -1.320726 0.011564 0.000000 0.000000 0.000000
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 5197.8 date: Fri Jul 7 09:39:40 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.90224E-07
Largest S eigenvalue : 8.35010E-06
Time after variat. SCF: 5197.0
Time prior to 1st pass: 5197.0
Resetting Diis
Total DFT energy = -230.886690110549
One electron energy = -686.449817478999
Coulomb energy = 299.041052236563
Exchange-Corr. energy = -33.965221887566
Nuclear repulsion energy = 190.487297019453
Numeric. integr. density = 40.000017424644
Total iterative time = 121.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.000265 0.000549 -0.000183
2 C 0.654018 1.331910 -0.010434 -0.000924 0.000120 -0.000064
3 C 2.951009 0.058258 -0.009770 -0.000906 -0.001397 0.000099
4 C 1.729000 -2.390407 0.013924 -0.002246 0.001907 -0.000145
5 C -0.659773 -1.320726 0.011564 0.006747 -0.002386 0.000121
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 5386.5 date: Fri Jul 7 09:42:49 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.99398E-07
Largest S eigenvalue : 8.41215E-06
Time after variat. SCF: 5385.7
Time prior to 1st pass: 5385.7
Resetting Diis
Total DFT energy = -230.886687394303
One electron energy = -686.305382087747
Coulomb energy = 298.967224735239
Exchange-Corr. energy = -33.963257710798
Nuclear repulsion energy = 190.414727669003
Numeric. integr. density = 40.000016929494
Total iterative time = 121.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000322 -0.000592 -0.000173
2 C 0.654018 1.331910 -0.010434 0.001051 0.000309 -0.000069
3 C 2.951009 0.058258 -0.009770 0.000882 0.000722 0.000080
4 C 1.729000 -2.390407 0.013924 0.002670 -0.001429 -0.000121
5 C -0.679773 -1.320726 0.011564 -0.007009 0.002046 0.000106
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 5575.3 date: Fri Jul 7 09:45:58 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.85943E-07
Largest S eigenvalue : 8.31968E-06
Time after variat. SCF: 5574.5
Time prior to 1st pass: 5574.5
Resetting Diis
Total DFT energy = -230.886707090435
One electron energy = -686.523362377227
Coulomb energy = 299.079398625908
Exchange-Corr. energy = -33.966260942308
Nuclear repulsion energy = 190.523517603192
Numeric. integr. density = 40.000017641137
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000206 -0.001291 -0.000167
2 C 0.654018 1.331910 -0.010434 -0.000037 -0.000933 -0.000063
3 C 2.951009 0.058258 -0.009770 -0.000319 -0.000416 0.000092
4 C 1.729000 -2.390407 0.013924 0.001453 -0.000478 -0.000131
5 C -0.669773 -1.310726 0.011564 -0.002348 0.003403 0.000099
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 5743.7 date: Fri Jul 7 09:48:46 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00434E-06
Largest S eigenvalue : 8.44451E-06
Time after variat. SCF: 5742.9
Time prior to 1st pass: 5742.9
Resetting Diis
Total DFT energy = -230.886703676837
One electron energy = -686.230974854619
Coulomb energy = 298.928414190973
Exchange-Corr. energy = -33.962181360295
Nuclear repulsion energy = 190.378038347104
Numeric. integr. density = 40.000016659631
Total iterative time = 101.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.000151 0.001235 -0.000188
2 C 0.654018 1.331910 -0.010434 0.000153 0.001322 -0.000069
3 C 2.951009 0.058258 -0.009770 0.000299 -0.000244 0.000087
4 C 1.729000 -2.390407 0.013924 -0.000947 0.000898 -0.000135
5 C -0.669773 -1.330726 0.011564 0.002099 -0.003701 0.000128
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 5912.1 date: Fri Jul 7 09:51:35 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.99505E-07
Largest S eigenvalue : 8.38763E-06
Time after variat. SCF: 5911.2
Time prior to 1st pass: 5911.3
Resetting Diis
Total DFT energy = -230.886716153362
One electron energy = -686.376927183908
Coulomb energy = 299.004725705659
Exchange-Corr. energy = -33.964272580878
Nuclear repulsion energy = 190.449757905766
Numeric. integr. density = 40.000017094778
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000053 -0.000038 -0.000039
2 C 0.654018 1.331910 -0.010434 0.000055 0.000233 -0.000693
3 C 2.951009 0.058258 -0.009770 0.000008 -0.000309 0.000229
4 C 1.729000 -2.390407 0.013924 0.000235 0.000190 -0.000686
5 C -0.669773 -1.320726 0.021564 -0.000145 -0.000184 0.001258
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 6040.0 date: Fri Jul 7 09:53:43 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.98389E-07
Largest S eigenvalue : 8.38553E-06
Time after variat. SCF: 6039.1
Time prior to 1st pass: 6039.1
Resetting Diis
Total DFT energy = -230.886718427962
One electron energy = -686.379211569805
Coulomb energy = 299.005777228186
Exchange-Corr. energy = -33.964296253850
Nuclear repulsion energy = 190.451012167507
Numeric. integr. density = 40.000017103713
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000056 -0.000056 -0.000317
2 C 0.654018 1.331910 -0.010434 0.000052 0.000225 0.000560
3 C 2.951009 0.058258 -0.009770 -0.000003 -0.000314 -0.000050
4 C 1.729000 -2.390407 0.013924 0.000246 0.000189 0.000420
5 C -0.669773 -1.320726 0.001564 -0.000161 -0.000156 -0.001031
6 C -2.966711 -0.048014 0.006383 0.000000 0.000000 0.000000
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 6167.8 date: Fri Jul 7 09:55:50 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.88082E-07
Largest S eigenvalue : 8.33232E-06
Time after variat. SCF: 6166.9
Time prior to 1st pass: 6166.9
Resetting Diis
Total DFT energy = -230.886683449476
One electron energy = -686.575686846908
Coulomb energy = 299.104091545990
Exchange-Corr. energy = -33.966151620276
Nuclear repulsion energy = 190.551063471717
Numeric. integr. density = 40.000017042920
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.001119 -0.000937 -0.000173
2 C 0.654018 1.331910 -0.010434 -0.000824 -0.000104 -0.000062
3 C 2.951009 0.058258 -0.009770 -0.000106 -0.000199 0.000089
4 C 1.729000 -2.390407 0.013924 0.000121 -0.000128 -0.000130
5 C -0.669773 -1.320726 0.011564 -0.002888 0.001332 0.000104
6 C -2.956711 -0.048014 0.006383 0.007905 0.000677 0.000138
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 6336.6 date: Fri Jul 7 09:58:39 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00175E-06
Largest S eigenvalue : 8.43111E-06
Time after variat. SCF: 6335.6
Time prior to 1st pass: 6335.6
Resetting Diis
Total DFT energy = -230.886683630611
One electron energy = -686.178731879505
Coulomb energy = 298.903472390753
Exchange-Corr. energy = -33.962287193075
Nuclear repulsion energy = 190.350863051217
Numeric. integr. density = 40.000017119337
Total iterative time = 101.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.001056 0.000871 -0.000183
2 C 0.654018 1.331910 -0.010434 0.000962 0.000530 -0.000071
3 C 2.951009 0.058258 -0.009770 0.000085 -0.000464 0.000090
4 C 1.729000 -2.390407 0.013924 0.000389 0.000559 -0.000137
5 C -0.669773 -1.320726 0.011564 0.002540 -0.001634 0.000123
6 C -2.976711 -0.048014 0.006383 -0.007922 -0.000677 0.000133
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 6505.4 date: Fri Jul 7 10:01:28 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00042E-06
Largest S eigenvalue : 8.44988E-06
Time after variat. SCF: 6504.4
Time prior to 1st pass: 6504.4
Resetting Diis
Total DFT energy = -230.886701371288
One electron energy = -686.412746552145
Coulomb energy = 299.021020657309
Exchange-Corr. energy = -33.964505477510
Nuclear repulsion energy = 190.469530001057
Numeric. integr. density = 40.000017054093
Total iterative time = 101.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000666 -0.002298 -0.000169
2 C 0.654018 1.331910 -0.010434 -0.000986 0.000141 -0.000061
3 C 2.951009 0.058258 -0.009770 0.000116 -0.001002 0.000094
4 C 1.729000 -2.390407 0.013924 0.000923 0.000322 -0.000136
5 C -0.669773 -1.320726 0.011564 0.000875 -0.000627 0.000111
6 C -2.966711 -0.038014 0.006383 0.000712 0.004328 0.000121
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 6674.0 date: Fri Jul 7 10:04:17 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.89516E-07
Largest S eigenvalue : 8.31449E-06
Time after variat. SCF: 6673.0
Time prior to 1st pass: 6673.0
Resetting Diis
Total DFT energy = -230.886702234816
One electron energy = -686.340933388692
Coulomb energy = 298.986133392761
Exchange-Corr. energy = -33.963904439715
Nuclear repulsion energy = 190.432002200830
Numeric. integr. density = 40.000017092038
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.000586 0.002187 -0.000186
2 C 0.654018 1.331910 -0.010434 0.001122 0.000297 -0.000072
3 C 2.951009 0.058258 -0.009770 -0.000141 0.000331 0.000085
4 C 1.729000 -2.390407 0.013924 -0.000404 0.000116 -0.000130
5 C -0.669773 -1.320726 0.011564 -0.001174 0.000271 0.000117
6 C -2.966711 -0.058014 0.006383 -0.000650 -0.004192 0.000150
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 6842.7 date: Fri Jul 7 10:07:05 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.95907E-07
Largest S eigenvalue : 8.38220E-06
Time after variat. SCF: 6841.7
Time prior to 1st pass: 6841.7
Resetting Diis
Total DFT energy = -230.886715999310
One electron energy = -686.377531243396
Coulomb energy = 299.004954061536
Exchange-Corr. energy = -33.964271921983
Nuclear repulsion energy = 190.450133104533
Numeric. integr. density = 40.000017111133
Total iterative time = 60.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000044 -0.000034 -0.000614
2 C 0.654018 1.331910 -0.010434 0.000068 0.000229 0.000072
3 C 2.951009 0.058258 -0.009770 -0.000003 -0.000309 0.000150
4 C 1.729000 -2.390407 0.013924 0.000235 0.000197 -0.000141
5 C -0.669773 -1.320726 0.011564 -0.000157 -0.000176 -0.000439
6 C -2.966711 -0.048014 0.016383 0.000013 0.000044 0.001262
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 6970.8 date: Fri Jul 7 10:09:13 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.96627E-07
Largest S eigenvalue : 8.38329E-06
Time after variat. SCF: 6969.7
Time prior to 1st pass: 6969.7
Resetting Diis
Total DFT energy = -230.886718689276
One electron energy = -686.378899298987
Coulomb energy = 299.005719742518
Exchange-Corr. energy = -33.964298015806
Nuclear repulsion energy = 190.450758882999
Numeric. integr. density = 40.000017092096
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000050 -0.000052 0.000258
2 C 0.654018 1.331910 -0.010434 0.000047 0.000224 -0.000205
3 C 2.951009 0.058258 -0.009770 -0.000003 -0.000317 0.000028
4 C 1.729000 -2.390407 0.013924 0.000242 0.000197 -0.000125
5 C -0.669773 -1.320726 0.011564 -0.000139 -0.000174 0.000667
6 C -2.966711 -0.048014 -0.003617 0.000009 0.000075 -0.000990
7 H -2.447417 4.324936 -0.008327 0.000000 0.000000 0.000000
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 7098.7 date: Fri Jul 7 10:11:21 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.95303E-07
Largest S eigenvalue : 8.38434E-06
Time after variat. SCF: 7097.6
Time prior to 1st pass: 7097.6
Resetting Diis
Total DFT energy = -230.886717790706
One electron energy = -686.395049498923
Coulomb energy = 299.013595109281
Exchange-Corr. energy = -33.964892982879
Nuclear repulsion energy = 190.459629581814
Numeric. integr. density = 40.000017048974
Total iterative time = 61.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000966 0.000738 -0.000176
2 C 0.654018 1.331910 -0.010434 0.000076 0.000397 -0.000066
3 C 2.951009 0.058258 -0.009770 0.000015 -0.000259 0.000089
4 C 1.729000 -2.390407 0.013924 0.000221 0.000195 -0.000133
5 C -0.669773 -1.320726 0.011564 -0.000143 -0.000151 0.000114
6 C -2.966711 -0.048014 0.006383 0.000074 -0.000003 0.000135
7 H -2.437417 4.324936 -0.008327 0.000848 -0.001021 0.000131
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 7227.0 date: Fri Jul 7 10:13:30 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94630E-07
Largest S eigenvalue : 8.37911E-06
Time after variat. SCF: 7225.8
Time prior to 1st pass: 7225.8
Resetting Diis
Total DFT energy = -230.886718746376
One electron energy = -686.362344738503
Coulomb energy = 298.997547897049
Exchange-Corr. energy = -33.963694060545
Nuclear repulsion energy = 190.441772155624
Numeric. integr. density = 40.000017178100
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.000911 -0.000803 -0.000180
2 C 0.654018 1.331910 -0.010434 0.000061 0.000042 -0.000067
3 C 2.951009 0.058258 -0.009770 -0.000039 -0.000400 0.000090
4 C 1.729000 -2.390407 0.013924 0.000280 0.000232 -0.000134
5 C -0.669773 -1.320726 0.011564 -0.000140 -0.000203 0.000113
6 C -2.966711 -0.048014 0.006383 -0.000065 0.000077 0.000136
7 H -2.457417 4.324936 -0.008327 -0.000823 0.000924 0.000134
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 7355.1 date: Fri Jul 7 10:15:38 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94977E-07
Largest S eigenvalue : 8.38170E-06
Time after variat. SCF: 7353.9
Time prior to 1st pass: 7353.9
Resetting Diis
Total DFT energy = -230.886707981034
One electron energy = -686.333615722732
Coulomb energy = 298.980894587280
Exchange-Corr. energy = -33.962346325119
Nuclear repulsion energy = 190.428359479537
Numeric. integr. density = 40.000017276494
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.000760 -0.003018 -0.000178
2 C 0.654018 1.331910 -0.010434 0.000055 0.000168 -0.000066
3 C 2.951009 0.058258 -0.009770 -0.000007 -0.000330 0.000089
4 C 1.729000 -2.390407 0.013924 0.000270 0.000191 -0.000133
5 C -0.669773 -1.320726 0.011564 -0.000051 -0.000203 0.000114
6 C -2.966711 -0.048014 0.006383 0.000076 0.000038 0.000135
7 H -2.447417 4.334936 -0.008327 -0.000932 0.003065 0.000132
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 7523.8 date: Fri Jul 7 10:18:26 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94953E-07
Largest S eigenvalue : 8.38170E-06
Time after variat. SCF: 7522.6
Time prior to 1st pass: 7522.6
Resetting Diis
Total DFT energy = -230.886706689164
One electron energy = -686.420503942257
Coulomb energy = 299.026648073873
Exchange-Corr. energy = -33.966081311550
Nuclear repulsion energy = 190.473230490770
Numeric. integr. density = 40.000016946406
Total iterative time = 101.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000853 0.003056 -0.000178
2 C 0.654018 1.331910 -0.010434 0.000083 0.000264 -0.000067
3 C 2.951009 0.058258 -0.009770 -0.000017 -0.000333 0.000090
4 C 1.729000 -2.390407 0.013924 0.000249 0.000240 -0.000134
5 C -0.669773 -1.320726 0.011564 -0.000224 -0.000159 0.000114
6 C -2.966711 -0.048014 0.006383 -0.000076 0.000038 0.000137
7 H -2.447417 4.314936 -0.008327 0.001003 -0.003247 0.000132
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 7692.5 date: Fri Jul 7 10:21:15 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94979E-07
Largest S eigenvalue : 8.38171E-06
Time after variat. SCF: 7691.2
Time prior to 1st pass: 7691.2
Resetting Diis
Total DFT energy = -230.886720600526
One electron energy = -686.378577795424
Coulomb energy = 299.005453208715
Exchange-Corr. energy = -33.964285976040
Nuclear repulsion energy = 190.450689962222
Numeric. integr. density = 40.000017109569
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000032 -0.000050 -0.000540
2 C 0.654018 1.331910 -0.010434 0.000056 0.000223 -0.000053
3 C 2.951009 0.058258 -0.009770 -0.000010 -0.000317 0.000108
4 C 1.729000 -2.390407 0.013924 0.000246 0.000205 -0.000114
5 C -0.669773 -1.320726 0.011564 -0.000145 -0.000175 0.000255
6 C -2.966711 -0.048014 0.006383 0.000008 0.000056 0.000132
7 H -2.447417 4.324936 0.001673 0.000018 -0.000051 0.000337
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 7820.8 date: Fri Jul 7 10:23:23 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94961E-07
Largest S eigenvalue : 8.38174E-06
Time after variat. SCF: 7819.5
Time prior to 1st pass: 7819.5
Resetting Diis
Total DFT energy = -230.886723234221
One electron energy = -686.378753121813
Coulomb energy = 299.005659951677
Exchange-Corr. energy = -33.964299102106
Nuclear repulsion energy = 190.450669038020
Numeric. integr. density = 40.000017118214
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000035 -0.000047 0.000184
2 C 0.654018 1.331910 -0.010434 0.000060 0.000224 -0.000080
3 C 2.951009 0.058258 -0.009770 -0.000011 -0.000316 0.000071
4 C 1.729000 -2.390407 0.013924 0.000245 0.000205 -0.000152
5 C -0.669773 -1.320726 0.011564 -0.000149 -0.000177 -0.000028
6 C -2.966711 -0.048014 0.006383 0.000010 0.000052 0.000140
7 H -2.447417 4.324936 -0.018327 0.000021 -0.000051 -0.000072
8 H 4.910142 0.651959 -0.027871 0.000000 0.000000 0.000000
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 7948.9 date: Fri Jul 7 10:25:32 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94772E-07
Largest S eigenvalue : 8.38015E-06
Time after variat. SCF: 7947.6
Time prior to 1st pass: 7947.6
Resetting Diis
Total DFT energy = -230.886708519671
One electron energy = -686.331920193613
Coulomb energy = 298.980021269908
Exchange-Corr. energy = -33.962308331004
Nuclear repulsion energy = 190.427498735038
Numeric. integr. density = 40.000017281487
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000039 -0.000044 -0.000178
2 C 0.654018 1.331910 -0.010434 -0.000037 0.000113 -0.000065
3 C 2.951009 0.058258 -0.009770 -0.003011 -0.001101 0.000113
4 C 1.729000 -2.390407 0.013924 0.000279 0.000253 -0.000133
5 C -0.669773 -1.320726 0.011564 -0.000195 -0.000151 0.000115
6 C -2.966711 -0.048014 0.006383 -0.000026 0.000043 0.000136
7 H -2.447417 4.324936 -0.008327 0.000017 -0.000051 0.000132
8 H 4.920142 0.651959 -0.027871 0.003053 0.000794 -0.000067
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 8117.7 date: Fri Jul 7 10:28:20 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.95158E-07
Largest S eigenvalue : 8.38330E-06
Time after variat. SCF: 8116.3
Time prior to 1st pass: 8116.3
Resetting Diis
Total DFT energy = -230.886705248224
One electron energy = -686.422282404528
Coulomb energy = 299.027600047972
Exchange-Corr. energy = -33.966125773488
Nuclear repulsion energy = 190.474102881819
Numeric. integr. density = 40.000016938495
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000014 -0.000006 -0.000178
2 C 0.654018 1.331910 -0.010434 0.000172 0.000321 -0.000068
3 C 2.951009 0.058258 -0.009770 0.003082 0.000474 0.000065
4 C 1.729000 -2.390407 0.013924 0.000238 0.000178 -0.000133
5 C -0.669773 -1.320726 0.011564 -0.000081 -0.000211 0.000113
6 C -2.966711 -0.048014 0.006383 0.000026 0.000034 0.000136
7 H -2.447417 4.324936 -0.008327 0.000018 -0.000050 0.000132
8 H 4.900142 0.651959 -0.027871 -0.003439 -0.000905 -0.000013
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 8286.4 date: Fri Jul 7 10:31:09 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.95242E-07
Largest S eigenvalue : 8.38379E-06
Time after variat. SCF: 8285.0
Time prior to 1st pass: 8285.0
Resetting Diis
Total DFT energy = -230.886719101941
One electron energy = -686.366790453789
Coulomb energy = 298.999511268186
Exchange-Corr. energy = -33.963781504482
Nuclear repulsion energy = 190.444341588144
Numeric. integr. density = 40.000017161152
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000028 -0.000029 -0.000178
2 C 0.654018 1.331910 -0.010434 0.000145 0.000297 -0.000068
3 C 2.951009 0.058258 -0.009770 -0.000797 -0.001236 0.000099
4 C 1.729000 -2.390407 0.013924 0.000145 0.000263 -0.000132
5 C -0.669773 -1.320726 0.011564 -0.000204 -0.000117 0.000115
6 C -2.966711 -0.048014 0.006383 0.000009 0.000051 0.000136
7 H -2.447417 4.324936 -0.008327 0.000022 -0.000065 0.000132
8 H 4.910142 0.661959 -0.027871 0.000706 0.000707 -0.000051
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 8414.5 date: Fri Jul 7 10:33:17 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94691E-07
Largest S eigenvalue : 8.37962E-06
Time after variat. SCF: 8413.0
Time prior to 1st pass: 8413.0
Resetting Diis
Total DFT energy = -230.886718789354
One electron energy = -686.390582529338
Coulomb energy = 299.011619700512
Exchange-Corr. energy = -33.964804484613
Nuclear repulsion energy = 190.457048524085
Numeric. integr. density = 40.000017068673
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000050 -0.000047 -0.000178
2 C 0.654018 1.331910 -0.010434 -0.000017 0.000145 -0.000065
3 C 2.951009 0.058258 -0.009770 0.000788 0.000583 0.000080
4 C 1.729000 -2.390407 0.013924 0.000359 0.000159 -0.000134
5 C -0.669773 -1.320726 0.011564 -0.000091 -0.000232 0.000113
6 C -2.966711 -0.048014 0.006383 0.000002 0.000051 0.000135
7 H -2.447417 4.324936 -0.008327 0.000021 -0.000049 0.000132
8 H 4.910142 0.641959 -0.027871 -0.000994 -0.000775 -0.000031
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 8542.7 date: Fri Jul 7 10:35:25 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94960E-07
Largest S eigenvalue : 8.38172E-06
Time after variat. SCF: 8541.1
Time prior to 1st pass: 8541.1
Resetting Diis
Total DFT energy = -230.886722330859
One electron energy = -686.379098244939
Coulomb energy = 299.005816180466
Exchange-Corr. energy = -33.964312114870
Nuclear repulsion energy = 190.450871848484
Numeric. integr. density = 40.000017115681
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000036 -0.000041 -0.000160
2 C 0.654018 1.331910 -0.010434 0.000058 0.000225 -0.000053
3 C 2.951009 0.058258 -0.009770 0.000008 -0.000308 -0.000272
4 C 1.729000 -2.390407 0.013924 0.000245 0.000203 -0.000137
5 C -0.669773 -1.320726 0.011564 -0.000146 -0.000177 0.000255
6 C -2.966711 -0.048014 0.006383 0.000009 0.000053 0.000155
7 H -2.447417 4.324936 -0.008327 0.000022 -0.000058 0.000139
8 H 4.910142 0.651959 -0.017871 -0.000156 -0.000044 0.000163
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 8670.8 date: Fri Jul 7 10:37:33 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94980E-07
Largest S eigenvalue : 8.38174E-06
Time after variat. SCF: 8669.2
Time prior to 1st pass: 8669.2
Resetting Diis
Total DFT energy = -230.886721500465
One electron energy = -686.378232635631
Coulomb energy = 299.005296966682
Exchange-Corr. energy = -33.964272962749
Nuclear repulsion energy = 190.450487131233
Numeric. integr. density = 40.000017111890
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000036 -0.000042 -0.000196
2 C 0.654018 1.331910 -0.010434 0.000061 0.000220 -0.000080
3 C 2.951009 0.058258 -0.009770 -0.000044 -0.000329 0.000451
4 C 1.729000 -2.390407 0.013924 0.000247 0.000207 -0.000129
5 C -0.669773 -1.320726 0.011564 -0.000150 -0.000175 -0.000028
6 C -2.966711 -0.048014 0.006383 0.000008 0.000053 0.000117
7 H -2.447417 4.324936 -0.008327 0.000022 -0.000058 0.000126
8 H 4.910142 0.651959 -0.037871 -0.000103 -0.000025 -0.000245
9 H 2.432437 -4.312839 0.034711 0.000000 0.000000 0.000000
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 8798.9 date: Fri Jul 7 10:39:42 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94630E-07
Largest S eigenvalue : 8.37911E-06
Time after variat. SCF: 8797.2
Time prior to 1st pass: 8797.2
Resetting Diis
Total DFT energy = -230.886718547181
One electron energy = -686.362339982638
Coulomb energy = 298.997546654672
Exchange-Corr. energy = -33.963693788705
Nuclear repulsion energy = 190.441768569490
Numeric. integr. density = 40.000017178071
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000054 -0.000053 -0.000178
2 C 0.654018 1.331910 -0.010434 0.000064 0.000247 -0.000066
3 C 2.951009 0.058258 -0.009770 0.000047 -0.000372 0.000090
4 C 1.729000 -2.390407 0.013924 -0.000697 0.000989 -0.000141
5 C -0.669773 -1.320726 0.011564 -0.000129 -0.000005 0.000111
6 C -2.966711 -0.048014 0.006383 0.000040 0.000107 0.000136
7 H -2.447417 4.324936 -0.008327 0.000025 -0.000058 0.000132
8 H 4.910142 0.651959 -0.027871 -0.000132 -0.000037 -0.000041
9 H 2.442437 -4.312839 0.034711 0.000779 -0.000830 0.000070
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 8926.9 date: Fri Jul 7 10:41:50 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.95303E-07
Largest S eigenvalue : 8.38434E-06
Time after variat. SCF: 8925.2
Time prior to 1st pass: 8925.2
Resetting Diis
Total DFT energy = -230.886717980615
One electron energy = -686.395054285501
Coulomb energy = 299.013596402836
Exchange-Corr. energy = -33.964893254428
Nuclear repulsion energy = 190.459633156478
Numeric. integr. density = 40.000017047934
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000008 -0.000009 -0.000178
2 C 0.654018 1.331910 -0.010434 0.000066 0.000195 -0.000066
3 C 2.951009 0.058258 -0.009770 -0.000078 -0.000296 0.000089
4 C 1.729000 -2.390407 0.013924 0.001191 -0.000564 -0.000125
5 C -0.669773 -1.320726 0.011564 -0.000144 -0.000358 0.000116
6 C -2.966711 -0.048014 0.006383 -0.000025 -0.000029 0.000136
7 H -2.447417 4.324936 -0.008327 0.000009 -0.000039 0.000132
8 H 4.910142 0.651959 -0.027871 -0.000150 -0.000036 -0.000041
9 H 2.422437 -4.312839 0.034711 -0.000892 0.001119 0.000050
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 9055.0 date: Fri Jul 7 10:43:58 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94954E-07
Largest S eigenvalue : 8.38170E-06
Time after variat. SCF: 9053.3
Time prior to 1st pass: 9053.3
Resetting Diis
Total DFT energy = -230.886705753680
One electron energy = -686.420555621465
Coulomb energy = 299.026699567306
Exchange-Corr. energy = -33.966084742895
Nuclear repulsion energy = 190.473235043374
Numeric. integr. density = 40.000016947011
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000017 -0.000048 -0.000178
2 C 0.654018 1.331910 -0.010434 0.000154 0.000194 -0.000065
3 C 2.951009 0.058258 -0.009770 0.000065 -0.000333 0.000090
4 C 1.729000 -2.390407 0.013924 0.001087 -0.002867 -0.000104
5 C -0.669773 -1.320726 0.011564 -0.000152 -0.000229 0.000114
6 C -2.966711 -0.048014 0.006383 0.000005 0.000039 0.000136
7 H -2.447417 4.324936 -0.008327 0.000024 -0.000055 0.000132
8 H 4.910142 0.651959 -0.027871 -0.000156 -0.000054 -0.000040
9 H 2.432437 -4.302839 0.034711 -0.001048 0.003342 0.000028
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 9223.7 date: Fri Jul 7 10:46:46 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94976E-07
Largest S eigenvalue : 8.38169E-06
Time after variat. SCF: 9222.0
Time prior to 1st pass: 9222.0
Resetting Diis
Total DFT energy = -230.886708892404
One electron energy = -686.333630053546
Coulomb energy = 298.980913996113
Exchange-Corr. energy = -33.962347788345
Nuclear repulsion energy = 190.428354953375
Numeric. integr. density = 40.000017276376
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000037 0.000001 -0.000178
2 C 0.654018 1.331910 -0.010434 -0.000018 0.000239 -0.000068
3 C 2.951009 0.058258 -0.009770 -0.000088 -0.000332 0.000089
4 C 1.729000 -2.390407 0.013924 -0.000528 0.003212 -0.000161
5 C -0.669773 -1.320726 0.011564 -0.000124 -0.000133 0.000113
6 C -2.966711 -0.048014 0.006383 -0.000004 0.000037 0.000135
7 H -2.447417 4.324936 -0.008327 0.000009 -0.000042 0.000133
8 H 4.910142 0.651959 -0.027871 -0.000138 -0.000022 -0.000041
9 H 2.432437 -4.322839 0.034711 0.000889 -0.002975 0.000091
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 9392.4 date: Fri Jul 7 10:49:35 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94981E-07
Largest S eigenvalue : 8.38172E-06
Time after variat. SCF: 9390.6
Time prior to 1st pass: 9390.6
Resetting Diis
Total DFT energy = -230.886721304538
One electron energy = -686.378172359016
Coulomb energy = 299.005264303219
Exchange-Corr. energy = -33.964270462216
Nuclear repulsion energy = 190.450457213475
Numeric. integr. density = 40.000017111091
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000035 -0.000041 -0.000159
2 C 0.654018 1.331910 -0.010434 0.000056 0.000224 0.000075
3 C 2.951009 0.058258 -0.009770 -0.000011 -0.000318 0.000085
4 C 1.729000 -2.390407 0.013924 0.000234 0.000243 -0.000495
5 C -0.669773 -1.320726 0.011564 -0.000145 -0.000176 0.000127
6 C -2.966711 -0.048014 0.006383 0.000009 0.000054 0.000154
7 H -2.447417 4.324936 -0.008327 0.000022 -0.000059 0.000083
8 H 4.910142 0.651959 -0.027871 -0.000136 -0.000036 -0.000029
9 H 2.432437 -4.312839 0.044711 -0.000043 0.000094 0.000265
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 9520.6 date: Fri Jul 7 10:51:43 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94959E-07
Largest S eigenvalue : 8.38173E-06
Time after variat. SCF: 9518.8
Time prior to 1st pass: 9518.8
Resetting Diis
Total DFT energy = -230.886722526228
One electron energy = -686.379158528424
Coulomb energy = 299.005848845137
Exchange-Corr. energy = -33.964314614734
Nuclear repulsion energy = 190.450901771794
Numeric. integr. density = 40.000017114312
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000036 -0.000041 -0.000197
2 C 0.654018 1.331910 -0.010434 0.000061 0.000222 -0.000208
3 C 2.951009 0.058258 -0.009770 -0.000009 -0.000316 0.000093
4 C 1.729000 -2.390407 0.013924 0.000250 0.000182 0.000229
5 C -0.669773 -1.320726 0.011564 -0.000149 -0.000176 0.000100
6 C -2.966711 -0.048014 0.006383 0.000009 0.000052 0.000117
7 H -2.447417 4.324936 -0.008327 0.000022 -0.000058 0.000181
8 H 4.910142 0.651959 -0.027871 -0.000137 -0.000037 -0.000053
9 H 2.432437 -4.312839 0.024711 -0.000062 0.000157 -0.000144
10 H -4.926152 -0.642045 0.003934 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 9648.7 date: Fri Jul 7 10:53:51 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.95158E-07
Largest S eigenvalue : 8.38329E-06
Time after variat. SCF: 9646.9
Time prior to 1st pass: 9646.9
Resetting Diis
Total DFT energy = -230.886706330714
One electron energy = -686.422239546156
Coulomb energy = 299.027559240126
Exchange-Corr. energy = -33.966122306229
Nuclear repulsion energy = 190.474096281545
Numeric. integr. density = 40.000016939042
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000007 0.000012 -0.000179
2 C 0.654018 1.331910 -0.010434 0.000012 0.000247 -0.000067
3 C 2.951009 0.058258 -0.009770 -0.000037 -0.000327 0.000090
4 C 1.729000 -2.390407 0.013924 0.000246 0.000196 -0.000133
5 C -0.669773 -1.320726 0.011564 -0.000244 -0.000285 0.000114
6 C -2.966711 -0.048014 0.006383 -0.003091 -0.000766 0.000133
7 H -2.447417 4.324936 -0.008327 0.000010 -0.000058 0.000132
8 H 4.910142 0.651959 -0.027871 -0.000158 -0.000039 -0.000040
9 H 2.432437 -4.312839 0.034711 -0.000061 0.000141 0.000060
10 H -4.916152 -0.642045 0.003934 0.003329 0.000880 -0.000110
atom: 10 xyz: 1(-) wall time: 9817.5 date: Fri Jul 7 10:56:40 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94772E-07
Largest S eigenvalue : 8.38015E-06
Time after variat. SCF: 9815.6
Time prior to 1st pass: 9815.6
Resetting Diis
Total DFT energy = -230.886707468318
One electron energy = -686.331889521786
Coulomb energy = 298.979982129264
Exchange-Corr. energy = -33.962305350728
Nuclear repulsion energy = 190.427505274932
Numeric. integr. density = 40.000017280908
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000047 -0.000063 -0.000177
2 C 0.654018 1.331910 -0.010434 0.000125 0.000186 -0.000066
3 C 2.951009 0.058258 -0.009770 0.000015 -0.000335 0.000089
4 C 1.729000 -2.390407 0.013924 0.000271 0.000235 -0.000133
5 C -0.669773 -1.320726 0.011564 -0.000034 -0.000076 0.000114
6 C -2.966711 -0.048014 0.006383 0.002997 0.000808 0.000139
7 H -2.447417 4.324936 -0.008327 0.000024 -0.000041 0.000132
8 H 4.910142 0.651959 -0.027871 -0.000135 -0.000037 -0.000041
9 H 2.432437 -4.312839 0.034711 -0.000060 0.000142 0.000060
10 H -4.936152 -0.642045 0.003934 -0.003157 -0.000818 -0.000117
atom: 10 xyz: 2(+) wall time: 9986.1 date: Fri Jul 7 10:59:29 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94691E-07
Largest S eigenvalue : 8.37962E-06
Time after variat. SCF: 9984.2
Time prior to 1st pass: 9984.2
Resetting Diis
Total DFT energy = -230.886718554667
One electron energy = -686.390589946058
Coulomb energy = 299.011627164956
Exchange-Corr. energy = -33.964804813649
Nuclear repulsion energy = 190.457049040084
Numeric. integr. density = 40.000017068749
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000138 0.000011 -0.000179
2 C 0.654018 1.331910 -0.010434 0.000001 0.000283 -0.000066
3 C 2.951009 0.058258 -0.009770 -0.000012 -0.000316 0.000089
4 C 1.729000 -2.390407 0.013924 0.000248 0.000218 -0.000133
5 C -0.669773 -1.320726 0.011564 -0.000064 -0.000100 0.000114
6 C -2.966711 -0.048014 0.006383 -0.000773 -0.000858 0.000137
7 H -2.447417 4.324936 -0.008327 0.000022 -0.000083 0.000133
8 H 4.910142 0.651959 -0.027871 -0.000127 -0.000031 -0.000041
9 H 2.432437 -4.312839 0.034711 -0.000054 0.000125 0.000060
10 H -4.926152 -0.632045 0.003934 0.000896 0.000752 -0.000114
atom: 10 xyz: 2(-) wall time: 10114.2 date: Fri Jul 7 11:01:37 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.95242E-07
Largest S eigenvalue : 8.38379E-06
Time after variat. SCF: 10112.3
Time prior to 1st pass: 10112.3
Resetting Diis
Total DFT energy = -230.886719350384
One electron energy = -686.366783022745
Coulomb energy = 298.999503741337
Exchange-Corr. energy = -33.963781177613
Nuclear repulsion energy = 190.444341108638
Numeric. integr. density = 40.000017161242
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 0.000065 -0.000078 -0.000177
2 C 0.654018 1.331910 -0.010434 0.000113 0.000167 -0.000067
3 C 2.951009 0.058258 -0.009770 -0.000003 -0.000325 0.000089
4 C 1.729000 -2.390407 0.013924 0.000241 0.000191 -0.000133
5 C -0.669773 -1.320726 0.011564 -0.000221 -0.000253 0.000113
6 C -2.966711 -0.048014 0.006383 0.000796 0.000964 0.000135
7 H -2.447417 4.324936 -0.008327 0.000022 -0.000036 0.000132
8 H 4.910142 0.651959 -0.027871 -0.000150 -0.000043 -0.000040
9 H 2.432437 -4.312839 0.034711 -0.000057 0.000144 0.000060
10 H -4.926152 -0.652045 0.003934 -0.000805 -0.000732 -0.000113
atom: 10 xyz: 3(+) wall time: 10242.3 date: Fri Jul 7 11:03:45 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94962E-07
Largest S eigenvalue : 8.38173E-06
Time after variat. SCF: 10240.4
Time prior to 1st pass: 10240.4
Resetting Diis
Total DFT energy = -230.886723045321
One electron energy = -686.378784134953
Coulomb energy = 299.005672685525
Exchange-Corr. energy = -33.964300114603
Nuclear repulsion energy = 190.450688518710
Numeric. integr. density = 40.000017118095
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000034 -0.000041 -0.000182
2 C 0.654018 1.331910 -0.010434 0.000059 0.000225 0.000075
3 C 2.951009 0.058258 -0.009770 -0.000010 -0.000316 0.000108
4 C 1.729000 -2.390407 0.013924 0.000244 0.000205 -0.000115
5 C -0.669773 -1.320726 0.011564 -0.000148 -0.000178 0.000127
6 C -2.966711 -0.048014 0.006383 0.000012 0.000056 -0.000226
7 H -2.447417 4.324936 -0.008327 0.000022 -0.000058 0.000144
8 H 4.910142 0.651959 -0.027871 -0.000137 -0.000037 -0.000090
9 H 2.432437 -4.312839 0.034711 -0.000055 0.000133 0.000067
10 H -4.926152 -0.642045 0.013934 0.000047 0.000012 0.000091
atom: 10 xyz: 3(-) wall time: 10370.4 date: Fri Jul 7 11:05:53 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94978E-07
Largest S eigenvalue : 8.38172E-06
Time after variat. SCF: 10368.5
Time prior to 1st pass: 10368.5
Resetting Diis
Total DFT energy = -230.886720790857
One electron energy = -686.378546781571
Coulomb energy = 299.005440469611
Exchange-Corr. energy = -33.964284963789
Nuclear repulsion energy = 190.450670484892
Numeric. integr. density = 40.000017109882
Total iterative time = 60.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.743999 2.402077 -0.009370 -0.000039 -0.000042 -0.000174
2 C 0.654018 1.331910 -0.010434 0.000060 0.000220 -0.000208
3 C 2.951009 0.058258 -0.009770 -0.000010 -0.000317 0.000071
4 C 1.729000 -2.390407 0.013924 0.000246 0.000205 -0.000152
5 C -0.669773 -1.320726 0.011564 -0.000149 -0.000174 0.000100
6 C -2.966711 -0.048014 0.006383 0.000021 0.000055 0.000498
7 H -2.447417 4.324936 -0.008327 0.000022 -0.000058 0.000120
8 H 4.910142 0.651959 -0.027871 -0.000136 -0.000036 0.000008
9 H 2.432437 -4.312839 0.034711 -0.000055 0.000132 0.000054
10 H -4.926152 -0.642045 -0.006066 0.000040 0.000014 -0.000318
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4929 -0.1568 -0.0007 -0.2463 0.1204 -0.0000 -0.0134 0.0663
2 -0.1568 0.7240 -0.0012 0.1671 -0.0689 -0.0007 -0.0343 0.0103
3 -0.0007 -0.0012 0.1126 0.0000 -0.0006 -0.0552 0.0002 -0.0002
4 -0.2463 0.1671 0.0000 0.6876 -0.2222 -0.0008 -0.2708 0.1021
5 0.1204 -0.0689 -0.0006 -0.2222 0.3554 -0.0007 0.1481 -0.0449
6 -0.0000 -0.0007 -0.0552 -0.0008 -0.0007 0.1145 0.0000 -0.0003
7 -0.0134 -0.0343 0.0002 -0.2708 0.1481 0.0000 0.7915 0.0687
8 0.0663 0.0103 -0.0002 0.1021 -0.0449 -0.0003 0.0687 0.4269
9 -0.0005 0.0001 -0.0008 0.0006 -0.0007 -0.0554 -0.0042 -0.0030
10 -0.0590 -0.0246 0.0004 0.0282 -0.0165 -0.0000 -0.1089 -0.0620
11 -0.0235 -0.0176 0.0002 0.0568 -0.1259 0.0008 -0.0910 -0.2245
12 0.0003 0.0002 0.0061 -0.0004 0.0009 0.0139 0.0010 0.0019
13 0.0293 0.0570 -0.0005 -0.0988 -0.0094 0.0002 -0.0894 -0.1059
14 -0.0179 -0.1263 0.0010 -0.0095 -0.1127 0.0003 -0.0309 -0.0086
15 0.0002 0.0009 0.0139 0.0001 0.0004 -0.0627 0.0006 0.0002
16 -0.1088 -0.0904 0.0005 -0.0893 -0.0317 0.0004 -0.0096 0.0133
17 -0.0626 -0.2242 0.0009 -0.1054 -0.0078 0.0005 0.0128 -0.0667
18 0.0003 0.0009 -0.0436 0.0011 0.0002 0.0139 0.0000 0.0004
19 -0.0939 0.0771 0.0002 0.0007 0.0177 0.0000 0.0027 0.0071
20 0.0806 -0.3037 0.0000 -0.0014 -0.0048 0.0000 0.0005 0.0001
21 0.0002 -0.0002 -0.0362 -0.0002 -0.0001 0.0013 0.0000 -0.0001
22 -0.0013 -0.0019 0.0000 -0.0105 -0.0104 0.0002 -0.3046 -0.0788
23 0.0011 0.0009 -0.0000 0.0081 0.0076 -0.0001 -0.0793 -0.0910
24 0.0000 0.0000 0.0018 -0.0001 0.0002 0.0014 0.0026 0.0010
25 -0.0023 -0.0022 -0.0000 -0.0001 0.0026 0.0000 0.0063 -0.0038
26 0.0010 -0.0025 0.0000 0.0086 -0.0022 0.0002 0.0076 -0.0000
27 0.0000 0.0000 0.0019 -0.0003 0.0001 0.0142 -0.0001 -0.0001
28 0.0020 0.0038 -0.0001 -0.0057 0.0030 -0.0001 -0.0026 0.0004
29 -0.0101 0.0044 -0.0001 -0.0056 0.0058 0.0000 -0.0004 0.0004
30 0.0003 0.0000 -0.0004 -0.0000 0.0002 0.0142 -0.0000 0.0001
9 10 11 12 13 14 15 16
1 -0.0005 -0.0590 -0.0235 0.0003 0.0293 -0.0179 0.0002 -0.1088
2 0.0001 -0.0246 -0.0176 0.0002 0.0570 -0.1263 0.0009 -0.0904
3 -0.0008 0.0004 0.0002 0.0061 -0.0005 0.0010 0.0139 0.0005
4 0.0006 0.0282 0.0568 -0.0004 -0.0988 -0.0095 0.0001 -0.0893
5 -0.0007 -0.0165 -0.1259 0.0009 -0.0094 -0.1127 0.0004 -0.0317
6 -0.0554 -0.0000 0.0008 0.0139 0.0002 0.0003 -0.0627 0.0004
7 -0.0042 -0.1089 -0.0910 0.0010 -0.0894 -0.0309 0.0006 -0.0096
8 -0.0030 -0.0620 -0.2245 0.0019 -0.1059 -0.0086 0.0002 0.0133
9 0.1126 0.0008 0.0020 -0.0436 0.0010 0.0002 0.0140 -0.0000
10 0.0008 0.4927 -0.1561 0.0007 -0.2458 0.1200 -0.0005 -0.0134
11 0.0020 -0.1561 0.7252 -0.0058 0.1668 -0.0688 0.0000 -0.0343
12 -0.0436 0.0007 -0.0058 0.1126 -0.0012 0.0002 -0.0553 0.0003
13 0.0010 -0.2458 0.1668 -0.0012 0.6878 -0.2220 0.0008 -0.2714
14 0.0002 0.1200 -0.0688 0.0002 -0.2220 0.3552 -0.0014 0.1483
15 0.0140 -0.0005 0.0000 -0.0553 0.0008 -0.0014 0.1145 -0.0010
16 -0.0000 -0.0134 -0.0343 0.0003 -0.2714 0.1483 -0.0010 0.7914
17 0.0004 0.0663 0.0103 -0.0003 0.1024 -0.0449 -0.0003 0.0679
18 0.0061 -0.0003 -0.0000 -0.0008 -0.0009 -0.0001 -0.0553 0.0002
19 -0.0001 -0.0030 -0.0019 0.0000 -0.0001 0.0026 0.0000 0.0069
20 -0.0000 0.0010 -0.0025 0.0000 0.0086 -0.0022 -0.0000 0.0076
21 0.0018 0.0001 0.0000 0.0019 0.0002 0.0001 0.0142 -0.0001
22 0.0024 0.0020 0.0037 -0.0000 -0.0057 0.0030 0.0001 -0.0026
23 0.0010 -0.0107 0.0052 0.0001 -0.0056 0.0057 0.0001 0.0003
24 -0.0362 -0.0001 -0.0002 -0.0004 0.0002 -0.0001 0.0142 0.0000
25 0.0001 -0.0944 0.0776 -0.0008 0.0008 0.0177 -0.0002 0.0033
26 0.0000 0.0807 -0.3039 0.0029 -0.0014 -0.0048 0.0001 0.0004
27 -0.0004 -0.0008 0.0030 -0.0362 0.0002 0.0000 0.0014 -0.0000
28 0.0000 -0.0013 -0.0019 0.0000 -0.0105 -0.0104 0.0000 -0.3044
29 -0.0000 0.0004 0.0013 0.0000 0.0079 0.0076 0.0000 -0.0784
30 0.0019 -0.0001 -0.0000 0.0018 0.0001 -0.0002 0.0013 -0.0004
17 18 19 20 21 22 23 24
1 -0.0626 0.0003 -0.0939 0.0806 0.0002 -0.0013 0.0011 0.0000
2 -0.2242 0.0009 0.0771 -0.3037 -0.0002 -0.0019 0.0009 0.0000
3 0.0009 -0.0436 0.0002 0.0000 -0.0362 0.0000 -0.0000 0.0018
4 -0.1054 0.0011 0.0007 -0.0014 -0.0002 -0.0105 0.0081 -0.0001
5 -0.0078 0.0002 0.0177 -0.0048 -0.0001 -0.0104 0.0076 0.0002
6 0.0005 0.0139 0.0000 0.0000 0.0013 0.0002 -0.0001 0.0014
7 0.0128 0.0000 0.0027 0.0005 0.0000 -0.3046 -0.0793 0.0026
8 -0.0667 0.0004 0.0071 0.0001 -0.0001 -0.0788 -0.0910 0.0010
9 0.0004 0.0061 -0.0001 -0.0000 0.0018 0.0024 0.0010 -0.0362
10 0.0663 -0.0003 -0.0030 0.0010 0.0001 0.0020 -0.0107 -0.0001
11 0.0103 -0.0000 -0.0019 -0.0025 0.0000 0.0037 0.0052 -0.0002
12 -0.0003 -0.0008 0.0000 0.0000 0.0019 -0.0000 0.0001 -0.0004
13 0.1024 -0.0009 -0.0001 0.0086 0.0002 -0.0057 -0.0056 0.0002
14 -0.0449 -0.0001 0.0026 -0.0022 0.0001 0.0030 0.0057 -0.0001
15 -0.0003 -0.0553 0.0000 -0.0000 0.0142 0.0001 0.0001 0.0142
16 0.0679 0.0002 0.0069 0.0076 -0.0001 -0.0026 0.0003 0.0000
17 0.4260 -0.0015 -0.0040 0.0000 0.0002 0.0004 0.0000 -0.0000
18 -0.0015 0.1126 -0.0000 -0.0001 -0.0004 -0.0000 0.0000 0.0019
19 -0.0040 -0.0000 0.0835 -0.0970 -0.0001 -0.0001 0.0001 0.0000
20 0.0000 -0.0001 -0.0970 0.3156 0.0000 -0.0000 -0.0008 -0.0000
21 0.0002 -0.0004 -0.0001 0.0000 0.0204 0.0000 0.0000 0.0007
22 0.0004 -0.0000 -0.0001 -0.0000 0.0000 0.3246 0.0850 -0.0027
23 0.0000 0.0000 0.0001 -0.0008 0.0000 0.0850 0.0741 -0.0010
24 -0.0000 0.0019 0.0000 -0.0000 0.0007 -0.0027 -0.0010 0.0204
25 0.0068 -0.0000 0.0008 -0.0010 0.0000 0.0009 -0.0001 0.0000
26 0.0001 0.0000 0.0007 -0.0007 -0.0001 -0.0009 -0.0016 0.0000
27 0.0001 0.0018 -0.0000 -0.0000 -0.0049 0.0000 0.0000 0.0012
28 -0.0787 -0.0003 -0.0007 -0.0009 0.0000 -0.0012 -0.0001 0.0000
29 -0.0911 0.0001 0.0000 -0.0023 0.0000 0.0011 0.0006 -0.0000
30 0.0000 -0.0362 0.0000 -0.0000 0.0012 -0.0000 -0.0000 -0.0049
25 26 27 28 29 30
1 -0.0023 0.0010 0.0000 0.0020 -0.0101 0.0003
2 -0.0022 -0.0025 0.0000 0.0038 0.0044 0.0000
3 -0.0000 0.0000 0.0019 -0.0001 -0.0001 -0.0004
4 -0.0001 0.0086 -0.0003 -0.0057 -0.0056 -0.0000
5 0.0026 -0.0022 0.0001 0.0030 0.0058 0.0002
6 0.0000 0.0002 0.0142 -0.0001 0.0000 0.0142
7 0.0063 0.0076 -0.0001 -0.0026 -0.0004 -0.0000
8 -0.0038 -0.0000 -0.0001 0.0004 0.0004 0.0001
9 0.0001 0.0000 -0.0004 0.0000 -0.0000 0.0019
10 -0.0944 0.0807 -0.0008 -0.0013 0.0004 -0.0001
11 0.0776 -0.3039 0.0030 -0.0019 0.0013 -0.0000
12 -0.0008 0.0029 -0.0362 0.0000 0.0000 0.0018
13 0.0008 -0.0014 0.0002 -0.0105 0.0079 0.0001
14 0.0177 -0.0048 0.0000 -0.0104 0.0076 -0.0002
15 -0.0002 0.0001 0.0014 0.0000 0.0000 0.0013
16 0.0033 0.0004 -0.0000 -0.3044 -0.0784 -0.0004
17 0.0068 0.0001 0.0001 -0.0787 -0.0911 0.0000
18 -0.0000 0.0000 0.0018 -0.0003 0.0001 -0.0362
19 0.0008 0.0007 -0.0000 -0.0007 0.0000 0.0000
20 -0.0010 -0.0007 -0.0000 -0.0009 -0.0023 -0.0000
21 0.0000 -0.0001 -0.0049 0.0000 0.0000 0.0012
22 0.0009 -0.0009 0.0000 -0.0012 0.0011 -0.0000
23 -0.0001 -0.0016 0.0000 -0.0001 0.0006 -0.0000
24 0.0000 0.0000 0.0012 0.0000 -0.0000 -0.0049
25 0.0836 -0.0971 0.0010 -0.0001 0.0002 -0.0000
26 -0.0971 0.3158 -0.0031 -0.0000 -0.0009 0.0000
27 0.0010 -0.0031 0.0204 -0.0000 0.0000 0.0007
28 -0.0001 -0.0000 -0.0000 0.3243 0.0850 0.0003
29 0.0002 -0.0009 0.0000 0.0850 0.0742 -0.0001
30 -0.0000 0.0000 0.0007 0.0003 -0.0001 0.0204
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.3054 [ 1.4669]
d_dipole_x/ = 0.1732 [ 0.8319]
d_dipole_x/ = -0.0065 [ -0.0314]
d_dipole_x/ = -0.4725 [ -2.2695]
d_dipole_x/ = -0.0128 [ -0.0613]
d_dipole_x/ = 0.0056 [ 0.0268]
d_dipole_x/ = 0.2854 [ 1.3710]
d_dipole_x/ = -0.1867 [ -0.8969]
d_dipole_x/ = -0.0044 [ -0.0212]
d_dipole_x/ = 0.3055 [ 1.4673]
d_dipole_x/ = 0.1735 [ 0.8333]
d_dipole_x/ = 0.0025 [ 0.0121]
d_dipole_x/ = -0.4719 [ -2.2666]
d_dipole_x/ = -0.0128 [ -0.0616]
d_dipole_x/ = -0.0048 [ -0.0233]
d_dipole_x/ = 0.2856 [ 1.3718]
d_dipole_x/ = -0.1858 [ -0.8925]
d_dipole_x/ = 0.0060 [ 0.0286]
d_dipole_x/ = 0.1361 [ 0.6538]
d_dipole_x/ = 0.0934 [ 0.4486]
d_dipole_x/ = 0.0004 [ 0.0021]
d_dipole_x/ = -0.1370 [ -0.6580]
d_dipole_x/ = -0.0167 [ -0.0802]
d_dipole_x/ = 0.0040 [ 0.0194]
d_dipole_x/ = 0.1331 [ 0.6392]
d_dipole_x/ = 0.0935 [ 0.4493]
d_dipole_x/ = -0.0021 [ -0.0101]
d_dipole_x/ = -0.1371 [ -0.6585]
d_dipole_x/ = -0.0098 [ -0.0473]
d_dipole_x/ = -0.0013 [ -0.0061]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.2235 [ -1.0736]
d_dipole_y/ = 0.2543 [ 1.2215]
d_dipole_y/ = -0.0001 [ -0.0007]
d_dipole_y/ = -0.0170 [ -0.0815]
d_dipole_y/ = -0.4859 [ -2.3338]
d_dipole_y/ = 0.0001 [ 0.0006]
d_dipole_y/ = 0.1761 [ 0.8460]
d_dipole_y/ = 0.2629 [ 1.2626]
d_dipole_y/ = -0.0004 [ -0.0019]
d_dipole_y/ = -0.2231 [ -1.0717]
d_dipole_y/ = 0.2541 [ 1.2203]
d_dipole_y/ = -0.0061 [ -0.0294]
d_dipole_y/ = -0.0150 [ -0.0722]
d_dipole_y/ = -0.4862 [ -2.3351]
d_dipole_y/ = 0.0066 [ 0.0319]
d_dipole_y/ = 0.1764 [ 0.8475]
d_dipole_y/ = 0.2616 [ 1.2566]
d_dipole_y/ = -0.0022 [ -0.0108]
d_dipole_y/ = 0.0277 [ 0.1329]
d_dipole_y/ = -0.1088 [ -0.5226]
d_dipole_y/ = -0.0005 [ -0.0022]
d_dipole_y/ = -0.0442 [ -0.2121]
d_dipole_y/ = 0.0456 [ 0.2192]
d_dipole_y/ = 0.0016 [ 0.0078]
d_dipole_y/ = 0.0279 [ 0.1340]
d_dipole_y/ = -0.1086 [ -0.5215]
d_dipole_y/ = 0.0022 [ 0.0106]
d_dipole_y/ = -0.0443 [ -0.2126]
d_dipole_y/ = 0.0438 [ 0.2104]
d_dipole_y/ = -0.0000 [ -0.0001]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0012 [ -0.0060]
d_dipole_z/ = -0.0002 [ -0.0012]
d_dipole_z/ = -0.0990 [ -0.4756]
d_dipole_z/ = 0.0018 [ 0.0084]
d_dipole_z/ = 0.0020 [ 0.0094]
d_dipole_z/ = -0.0964 [ -0.4628]
d_dipole_z/ = -0.0047 [ -0.0225]
d_dipole_z/ = -0.0020 [ -0.0097]
d_dipole_z/ = -0.0984 [ -0.4729]
d_dipole_z/ = 0.0019 [ 0.0089]
d_dipole_z/ = -0.0050 [ -0.0239]
d_dipole_z/ = -0.0984 [ -0.4728]
d_dipole_z/ = 0.0003 [ 0.0016]
d_dipole_z/ = 0.0032 [ 0.0152]
d_dipole_z/ = -0.0966 [ -0.4639]
d_dipole_z/ = 0.0008 [ 0.0040]
d_dipole_z/ = -0.0019 [ -0.0089]
d_dipole_z/ = -0.0991 [ -0.4758]
d_dipole_z/ = 0.0001 [ 0.0006]
d_dipole_z/ = 0.0005 [ 0.0023]
d_dipole_z/ = 0.1484 [ 0.7130]
d_dipole_z/ = 0.0018 [ 0.0088]
d_dipole_z/ = 0.0011 [ 0.0051]
d_dipole_z/ = 0.1484 [ 0.7127]
d_dipole_z/ = -0.0003 [ -0.0016]
d_dipole_z/ = 0.0023 [ 0.0110]
d_dipole_z/ = 0.1484 [ 0.7128]
d_dipole_z/ = 0.0001 [ 0.0004]
d_dipole_z/ = 0.0004 [ 0.0020]
d_dipole_z/ = 0.1485 [ 0.7131]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C6H4-74825.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C6H4-74825.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C6H4-74825.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 -1.7439986D+00 2.4020769D+00 -9.3699703D-03 1.2000000D+01
C 2 6.5401800D-01 1.3319103D+00 -1.0433994D-02 1.2000000D+01
C 3 2.9510093D+00 5.8257738D-02 -9.7698569D-03 1.2000000D+01
C 4 1.7290004D+00 -2.3904065D+00 1.3924158D-02 1.2000000D+01
C 5 -6.6977293D-01 -1.3207260D+00 1.1563771D-02 1.2000000D+01
C 6 -2.9667112D+00 -4.8014281D-02 6.3825488D-03 1.2000000D+01
H 7 -2.4474173D+00 4.3249362D+00 -8.3271716D-03 1.0078250D+00
H 8 4.9101417D+00 6.5195872D-01 -2.7870726D-02 1.0078250D+00
H 9 2.4324374D+00 -4.3128390D+00 3.4710534D-02 1.0078250D+00
H 10 -4.9261524D+00 -6.4204495D-01 3.9339197D-03 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.10728D+01
2 -1.30648D+01 6.03336D+01
3 -6.04789D-02 -1.01535D-01 9.38306D+00
4 -2.05210D+01 1.39248D+01 2.28952D-03 5.72962D+01
5 1.00316D+01 -5.73920D+00 -5.40935D-02 -1.85125D+01 2.96199D+01
6 -3.79089D-04 -6.24245D-02 -4.60166D+00 -6.52613D-02 -5.47333D-02 9.53750D+00
7 -1.11931D+00 -2.86137D+00 1.49292D-02 -2.25679D+01 1.23383D+01 2.52609D-03 6.59592D+01
8 5.52786D+00 8.60952D-01 -1.65318D-02 8.50738D+00 -3.73973D+00 -2.82410D-02 5.72873D+00 3.55729D+01
9 -4.43728D-02 6.37199D-03 -6.86136D-02 4.87933D-02 -5.96242D-02 -4.61305D+00 -3.50909D-01 -2.52979D-01 9.38411D+00
10 -4.91732D+00 -2.05302D+00 3.13220D-02 2.34881D+00 -1.37877D+00 -2.02858D-03 -9.07524D+00 -5.16372D+00 6.44993D-02 4.10576D+01
11 -1.95730D+00 -1.46834D+00 1.68347D-02 4.72982D+00 -1.04884D+01 6.49523D-02 -7.57957D+00 -1.87086D+01 1.65318D-01 -1.30092D+01
12 2.45755D-02 1.60084D-02 5.04885D-01 -3.22624D-02 7.84546D-02 1.15939D+00 8.54829D-02 1.59660D-01 -3.63443D+00 5.85123D-02
13 2.44283D+00 4.75413D+00 -3.96060D-02 -8.23073D+00 -7.85853D-01 1.94215D-02 -7.45107D+00 -8.82729D+00 7.96223D-02 -2.04847D+01
14 -1.48886D+00 -1.05241D+01 8.73366D-02 -7.91763D-01 -9.39486D+00 2.68484D-02 -2.57613D+00 -7.18908D-01 1.89503D-02 1.00028D+01
15 1.26032D-02 7.29201D-02 1.15853D+00 8.69698D-03 3.31243D-02 -5.22371D+00 4.83190D-02 1.96308D-02 1.16286D+00 -4.35999D-02
16 -9.06621D+00 -7.53394D+00 4.02352D-02 -7.43807D+00 -2.64007D+00 3.59397D-02 -7.98053D-01 1.10484D+00 -5.02617D-04 -1.11758D+00
17 -5.22063D+00 -1.86867D+01 7.22709D-02 -8.78618D+00 -6.49153D-01 4.53894D-02 1.06943D+00 -5.55473D+00 3.70456D-02 5.52801D+00
18 2.49831D-02 7.69303D-02 -3.63414D+00 8.91895D-02 2.02980D-02 1.15601D+00 6.96526D-05 3.25412D-02 5.06071D-01 -2.70368D-02
19 -2.69936D+01 2.21572D+01 5.05364D-02 2.15227D-01 5.10185D+00 3.72617D-03 7.72590D-01 2.02773D+00 -1.95871D-02 -8.51321D-01
20 2.31842D+01 -8.73300D+01 7.60150D-03 -4.03394D-01 -1.38460D+00 9.38324D-03 1.37829D-01 3.51211D-02 -1.78354D-03 2.97724D-01
21 4.85173D-02 -4.37209D-02 -1.04062D+01 -6.05123D-02 -1.53471D-02 3.87777D-01 1.21290D-02 -2.54192D-02 5.31818D-01 1.52792D-02
22 -3.68345D-01 -5.48365D-01 9.82018D-03 -3.01388D+00 -2.99363D+00 5.20785D-02 -8.76018D+01 -2.26566D+01 6.94033D-01 5.84207D-01
23 3.19096D-01 2.64005D-01 -5.07676D-03 2.32992D+00 2.18311D+00 -4.07827D-02 -2.27932D+01 -2.61604D+01 2.76942D-01 -3.08277D+00
24 2.91161D-03 1.37314D-02 5.30407D-01 -3.33641D-02 5.82800D-02 3.88277D-01 7.37881D-01 2.95050D-01 -1.04080D+01 -2.82520D-02
25 -6.62707D-01 -6.32225D-01 -1.15513D-03 -2.59549D-02 7.46720D-01 2.70410D-03 1.79880D+00 -1.09478D+00 1.66476D-02 -2.71457D+01
26 2.90887D-01 -7.06025D-01 3.86376D-03 2.47795D+00 -6.41280D-01 4.81175D-02 2.19482D+00 -9.58368D-03 1.35176D-02 2.32170D+01
27 1.19423D-02 1.51389D-03 5.38403D-01 -7.64820D-02 2.46140D-02 4.07197D+00 -3.90497D-02 -3.87441D-02 -1.18212D-01 -2.32450D-01
28 5.73965D-01 1.08471D+00 -1.62516D-02 -1.62974D+00 8.68081D-01 -1.65696D-02 -7.47937D-01 1.08126D-01 4.93501D-03 -3.61109D-01
29 -2.91070D+00 1.27639D+00 -3.42510D-02 -1.61312D+00 1.66069D+00 1.28411D-02 -1.28639D-01 1.24927D-01 -8.87711D-04 1.04218D-01
30 7.31999D-02 1.33713D-02 -1.20831D-01 -1.30011D-02 6.72181D-02 4.07205D+00 -1.05495D-02 1.81921D-02 5.36852D-01 -2.53318D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 6.04344D+01
12 -4.86181D-01 9.38527D+00
13 1.38994D+01 -1.01578D-01 5.73159D+01
14 -5.73334D+00 1.41522D-02 -1.84968D+01 2.96005D+01
15 3.98357D-03 -4.60787D+00 6.65434D-02 -1.20238D-01 9.53803D+00
16 -2.86119D+00 2.90011D-02 -2.26137D+01 1.23589D+01 -8.11033D-02 6.59476D+01
17 8.60010D-01 -2.62236D-02 8.53432D+00 -3.74227D+00 -2.68761D-02 5.65873D+00 3.54995D+01
18 -3.58697D-03 -6.97549D-02 -7.36969D-02 -1.02758D-02 -4.60868D+00 1.90088D-02 -1.25988D-01 9.38394D+00
19 -5.38474D-01 1.20672D-02 -3.69893D-02 7.46897D-01 1.14646D-02 1.99267D+00 -1.14744D+00 -1.28806D-02 8.28844D+01
20 -7.10470D-01 9.71626D-03 2.48129D+00 -6.38140D-01 -1.03194D-03 2.18003D+00 1.42922D-03 -3.04617D-02 -9.62597D+01 3.13134D+02
21 4.88485D-03 5.36966D-01 5.86113D-02 3.41034D-02 4.07214D+00 -2.59676D-02 5.78397D-02 -1.20458D-01 -1.43313D-01 4.24634D-03
22 1.07519D+00 -2.45053D-03 -1.63051D+00 8.65292D-01 3.03920D-02 -7.59305D-01 1.16876D-01 -2.12858D-03 -4.97876D-02 -3.20816D-02
23 1.48368D+00 1.90283D-02 -1.61905D+00 1.64949D+00 2.70116D-02 9.53647D-02 8.33777D-03 1.21035D-02 5.22355D-02 -7.91192D-01
24 -5.78956D-02 -1.18209D-01 5.98035D-02 -2.82191D-02 4.07193D+00 7.71305D-03 -6.86187D-03 5.38586D-01 2.11901D-02 -7.89735D-03
25 2.23188D+01 -2.29327D-01 2.18306D-01 5.07634D+00 -6.99496D-02 9.46422D-01 1.95348D+00 -5.34239D-03 8.00394D-01 -9.45131D-01
26 -8.74014D+01 8.20652D-01 -4.03818D-01 -1.37172D+00 1.78382D-02 1.28214D-01 3.70441D-02 7.43906D-03 7.35287D-01 -6.46437D-01
27 8.71140D-01 -1.04101D+01 6.40270D-02 2.56087D-03 3.88435D-01 -1.39096D-03 3.66521D-02 5.30310D-01 -2.78880D-02 -1.80763D-02
28 -5.52700D-01 2.68927D-03 -3.01403D+00 -2.99938D+00 5.48154D-03 -8.75252D+01 -2.26275D+01 -8.22579D-02 -6.73605D-01 -8.84427D-01
29 3.77677D-01 1.45003D-03 2.26833D+00 2.19314D+00 7.09999D-03 -2.25560D+01 -2.61935D+01 3.41303D-02 3.19426D-02 -2.32589D+00
30 -4.91868D-03 5.31638D-01 1.59760D-02 -6.20222D-02 3.87765D-01 -1.19402D-01 2.97494D-03 -1.04070D+01 1.67608D-02 -7.18920D-03
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 2.02718D+01
22 1.56662D-02 3.22064D+02
23 1.46057D-02 8.43391D+01 7.35592D+01
24 6.65653D-01 -2.66613D+00 -9.81615D-01 2.02654D+01
25 1.53635D-02 8.92997D-01 -7.21443D-02 4.51373D-03 8.29423D+01
26 -6.15607D-02 -8.87474D-01 -1.57028D+00 3.19674D-02 -9.63901D+01 3.13375D+02
27 -4.87334D+00 3.31719D-02 2.89409D-02 1.18507D+00 9.81210D-01 -3.11967D+00 2.02730D+01
28 3.08085D-03 -1.14541D+00 -1.05006D-01 2.80668D-02 -5.52730D-02 -2.69099D-02 -1.26851D-02 3.21761D+02
29 2.19818D-02 1.11002D+00 6.10417D-01 -2.68864D-02 1.60369D-01 -9.41197D-01 9.51214D-03 8.43191D+01 7.36038D+01
30 1.18247D+00 -4.51313D-02 -4.52943D-02 -4.87391D+00 -5.73304D-03 1.45190D-02 6.66664D-01 3.20243D-01 -7.85559D-02 2.02763D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -68.91 -7.24 -1.65 39.94 44.31 66.00
1 -0.12730 0.02301 0.04432 -0.00123 -0.06944 -0.00050
2 0.01205 0.05634 0.11805 0.00021 -0.03527 -0.00084
3 0.00287 0.10196 -0.05066 0.12926 -0.00550 -0.10717
4 -0.11837 0.01703 0.03138 0.00006 -0.02722 -0.00017
5 0.03033 0.04297 0.08903 0.00316 0.05699 -0.00033
6 0.00157 0.10289 -0.04963 -0.00225 -0.00002 -0.11291
7 -0.10981 0.00994 0.01589 0.00167 0.02292 0.00020
8 0.04560 0.03019 0.06096 0.00604 0.14676 0.00020
9 0.00035 0.10419 -0.04866 -0.13342 0.00502 -0.10130
10 -0.09566 -0.00272 -0.01196 0.00588 0.11860 0.00155
11 0.03539 0.03750 0.07684 0.00400 0.09845 0.00154
12 0.00101 0.10457 -0.04904 -0.12848 0.00308 0.10683
13 -0.10091 0.00274 0.00013 0.00444 0.07743 0.00124
14 0.02139 0.05013 0.10465 0.00108 0.00650 0.00085
15 0.00224 0.10338 -0.04997 0.00314 -0.00201 0.11251
16 -0.10922 0.00947 0.01485 0.00255 0.02640 0.00067
17 0.00642 0.06231 0.13131 -0.00177 -0.08550 -0.00021
18 0.00340 0.10257 -0.05097 0.13412 -0.00727 0.10007
19 -0.14942 0.03276 0.06537 -0.00368 -0.14559 -0.00114
20 0.00399 0.06012 0.12613 -0.00067 -0.06229 -0.00101
21 0.00350 0.10113 -0.05123 0.20061 -0.00800 -0.21415
22 -0.11211 0.01298 0.02266 0.00011 -0.00065 -0.00054
23 0.05420 0.01947 0.03736 0.00889 0.22357 -0.00052
24 -0.00084 0.10487 -0.04782 -0.21004 0.00899 -0.20589
25 -0.08684 -0.01306 -0.03474 0.00924 0.19475 0.00268
26 0.03869 0.03387 0.06883 0.00447 0.12622 0.00311
27 0.00089 0.10543 -0.04874 -0.20007 0.00479 0.21465
28 -0.10514 0.00627 0.00785 0.00324 0.04996 0.00075
29 -0.00699 0.07284 0.15430 -0.00426 -0.16284 -0.00078
30 0.00433 0.10247 -0.05168 0.21038 -0.01115 0.20304
7 8 9 10 11 12
Frequency 237.59 294.54 531.16 747.51 789.32 793.68
1 0.00018 -0.00038 0.06015 -0.00031 -0.00053 -0.00043
2 0.00008 -0.00035 0.04721 -0.00004 0.06513 0.00342
3 0.05383 -0.10208 -0.00027 -0.07257 -0.00474 0.10183
4 -0.00034 -0.00047 -0.07191 0.00049 -0.08293 -0.00409
5 -0.00104 -0.00091 -0.13753 0.00074 -0.15264 -0.00763
6 -0.15335 -0.00065 0.00090 0.16993 0.00095 0.00040
7 0.00049 0.00054 -0.00626 -0.00015 0.03444 0.00144
8 0.00047 0.00073 0.06836 -0.00061 0.03323 0.00029
9 0.05321 0.10171 -0.00067 -0.07207 0.00441 -0.10238
10 0.00015 0.00000 0.06384 0.00034 -0.00054 0.00070
11 0.00074 -0.00101 0.04439 0.00061 -0.06746 -0.00250
12 0.05388 -0.10159 -0.00013 0.07204 -0.00423 0.10252
13 -0.00042 0.00013 -0.06965 -0.00014 0.08329 0.00432
14 -0.00101 0.00034 -0.13677 -0.00112 0.15496 0.00788
15 -0.15313 -0.00014 0.00117 -0.16997 -0.00106 -0.00051
16 -0.00017 -0.00022 -0.00633 -0.00012 -0.03614 -0.00202
17 0.00017 0.00080 0.06845 0.00037 -0.03362 -0.00159
18 0.05353 0.10227 -0.00068 0.07259 0.00470 -0.10169
19 0.00149 -0.00108 0.18749 -0.00070 0.11703 0.00162
20 0.00056 -0.00053 0.09221 -0.00015 0.10150 0.00393
21 0.27263 -0.35239 -0.00115 -0.11662 0.01745 -0.35109
22 0.00204 0.00211 -0.05101 -0.00060 -0.00921 0.00248
23 0.00178 0.00312 0.19751 -0.00060 0.16320 0.00970
24 0.27114 0.35287 -0.00117 -0.11858 -0.01956 0.35134
25 -0.00003 -0.00051 0.19394 0.00010 -0.11527 -0.00472
26 0.00302 -0.00387 0.08919 0.00103 -0.10394 -0.00902
27 0.27308 -0.35174 -0.00081 0.11832 0.01949 -0.35208
28 -0.00083 -0.00085 -0.04846 -0.00029 0.00822 -0.00135
29 0.00168 0.00200 0.19433 0.00078 -0.16188 -0.00425
30 0.27146 0.35363 -0.00227 0.11670 -0.01742 0.35017
13 14 15 16 17 18
Frequency 822.38 837.23 845.86 897.78 903.61 939.72
1 0.00191 0.04328 0.06305 -0.00019 -0.00021 -0.11117
2 -0.00474 -0.11570 0.07104 0.00158 -0.00007 0.03602
3 -0.06890 0.00372 -0.00068 0.06968 -0.05953 -0.00083
4 0.00349 0.07155 -0.04120 -0.00052 -0.00010 -0.00553
5 -0.00215 -0.05485 0.02789 0.00041 -0.00013 -0.01214
6 0.07113 -0.00254 -0.00042 0.00837 0.00014 -0.00011
7 0.00536 0.13157 -0.02553 0.00091 0.00055 0.09023
8 0.00071 0.04064 -0.10302 -0.00146 0.00039 -0.06819
9 -0.06951 0.00222 0.00029 0.06901 0.05957 -0.00012
10 -0.00215 -0.05450 0.05548 0.00169 0.00021 0.11267
11 0.00447 0.10268 0.09203 -0.00014 0.00088 -0.04349
12 -0.06925 0.00234 0.00029 -0.06937 0.05921 0.00029
13 -0.00340 -0.06373 -0.05475 -0.00063 -0.00016 0.01075
14 0.00278 0.04441 0.03900 0.00043 -0.00002 0.01613
15 0.07107 -0.00286 -0.00045 -0.00832 0.00015 0.00013
16 -0.00547 -0.12116 -0.05324 -0.00151 -0.00005 -0.09484
17 -0.00183 -0.01724 -0.10822 -0.00104 -0.00042 0.06803
18 -0.06906 0.00331 0.00181 -0.06939 -0.05992 0.00073
19 0.00519 0.05946 0.27175 -0.00106 0.00229 -0.29129
20 -0.00345 -0.10835 0.15110 0.00147 0.00070 -0.02640
21 0.39922 -0.01864 0.00066 -0.43815 0.45360 0.00795
22 0.00881 0.13813 0.02677 -0.00145 -0.00267 0.13876
23 0.00282 0.01171 -0.28827 -0.00885 -0.00431 -0.23008
24 0.40221 -0.01910 0.00610 -0.43403 -0.45363 0.00342
25 -0.00296 -0.12175 0.26300 0.00759 -0.00045 0.29656
26 0.00907 0.07572 0.17008 0.00736 -0.00477 0.02245
27 0.40126 -0.01795 -0.00998 0.43665 -0.45141 -0.00283
28 -0.00677 -0.13545 -0.00446 -0.00288 -0.00133 -0.15332
29 0.00143 0.03939 -0.27908 0.00188 0.00209 0.25493
30 0.39963 -0.01837 -0.00646 0.43595 0.45597 -0.00883
19 20 21 22 23 24
Frequency 998.17 1123.77 1217.77 1284.39 1305.75 1359.55
1 -0.07897 -0.02875 -0.04299 -0.00475 0.11669 0.08291
2 0.08838 0.08944 -0.02137 -0.04863 0.02594 0.07978
3 -0.00004 -0.00018 0.00013 0.00036 -0.00036 -0.00063
4 -0.03561 0.04593 -0.05593 0.01299 -0.02654 0.00923
5 -0.05802 0.08999 0.02803 -0.01716 -0.00277 0.01563
6 0.00039 -0.00076 0.00023 0.00023 0.00001 -0.00013
7 0.11417 0.09163 -0.00481 -0.03427 -0.04404 0.01147
8 -0.01678 0.02955 0.04450 0.10736 0.01015 0.11930
9 -0.00024 -0.00076 -0.00051 -0.00069 0.00008 -0.00100
10 -0.07179 0.02435 0.04616 -0.00154 0.11421 -0.08795
11 0.08381 -0.08854 0.02147 -0.04865 0.01818 -0.08122
12 -0.00060 0.00086 -0.00042 0.00037 -0.00052 0.00094
13 -0.03058 -0.04748 0.05537 0.01315 -0.02736 -0.00513
14 -0.05531 -0.08952 -0.02799 -0.01686 -0.00490 -0.01749
15 0.00043 0.00076 0.00032 -0.00007 0.00017 0.00011
16 0.11316 -0.08879 0.00245 -0.03489 -0.04573 -0.01082
17 -0.01183 -0.03033 -0.04299 0.11111 0.00638 -0.11743
18 -0.00004 0.00012 0.00006 -0.00070 0.00001 0.00067
19 -0.23454 0.20826 0.42856 0.14704 -0.50011 -0.25897
20 0.03222 0.18693 0.14690 -0.00593 -0.20189 -0.02841
21 -0.00039 -0.00213 -0.00183 -0.00054 0.00214 0.00064
22 0.18412 0.02614 0.13745 0.15928 -0.00849 0.13889
23 -0.22866 0.29374 -0.41493 -0.50585 -0.12626 -0.25909
24 0.00079 -0.00132 0.00314 0.00298 0.00029 0.00193
25 -0.21588 -0.20188 -0.43508 0.15144 -0.48115 0.27995
26 0.03367 -0.18459 -0.15160 -0.00500 -0.19958 0.03930
27 0.00023 0.00085 0.00290 -0.00003 0.00331 -0.00161
28 0.17652 -0.02028 -0.13760 0.15986 -0.01407 -0.13934
29 -0.20831 -0.29531 0.40990 -0.51037 -0.13056 0.25649
30 0.00055 0.00218 -0.00195 0.00336 0.00111 -0.00099
25 26 27 28 29 30
Frequency 1579.53 1623.00 3143.20 3148.17 3168.10 3171.06
1 0.03827 0.07911 -0.01528 -0.01546 0.01872 -0.00362
2 -0.07810 -0.02111 0.03671 0.03701 -0.05982 0.00917
3 0.00021 -0.00023 0.00001 0.00001 0.00003 -0.00000
4 -0.13950 -0.14631 0.00023 0.00498 -0.00442 0.00233
5 0.07063 0.07320 0.00074 -0.00255 -0.00180 -0.00420
6 0.00014 0.00013 -0.00001 0.00000 0.00003 0.00002
7 0.08750 0.06394 0.04045 -0.04127 -0.00786 -0.05649
8 0.01335 -0.05029 0.01094 -0.01073 -0.00350 -0.02011
9 -0.00054 0.00002 -0.00035 0.00036 0.00008 0.00052
10 0.03685 -0.07905 -0.01464 0.01599 -0.00107 -0.01912
11 -0.07835 0.02151 0.03526 -0.03848 0.00624 0.06017
12 0.00063 -0.00010 -0.00037 0.00040 -0.00006 -0.00062
13 -0.13844 0.14736 0.00000 -0.00494 -0.00113 0.00490
14 0.07018 -0.07349 0.00091 0.00252 0.00454 0.00063
15 -0.00037 0.00035 -0.00001 -0.00000 -0.00004 -0.00001
16 0.08715 -0.06477 0.04277 0.03890 0.05648 -0.00748
17 0.01231 0.05007 0.01156 0.01001 0.02033 -0.00204
18 -0.00009 -0.00035 0.00005 0.00004 0.00001 -0.00000
19 0.07447 -0.04091 0.16089 0.16021 -0.22724 0.03123
20 -0.08525 -0.08137 -0.43640 -0.43656 0.64167 -0.09428
21 0.00005 0.00125 -0.00012 -0.00012 0.00012 0.00003
22 0.10333 0.04132 -0.46353 0.47239 0.09868 0.61547
23 0.02998 0.07713 -0.13960 0.14395 0.02875 0.19457
24 -0.00062 -0.00004 0.00421 -0.00427 -0.00095 -0.00564
25 0.08226 0.04341 0.15456 -0.16236 0.02429 0.23111
26 -0.08233 0.08303 -0.41845 0.45529 -0.07139 -0.64339
27 0.00074 0.00002 0.00446 -0.00478 0.00077 0.00689
28 0.10049 -0.04275 -0.48998 -0.44635 -0.61848 0.06923
29 0.03747 -0.07615 -0.14819 -0.13323 -0.19622 0.02749
30 -0.00003 0.00124 -0.00045 -0.00042 -0.00060 0.00003
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -68.912 || -0.135 0.076 -0.000
2 -7.236 || 0.039 -0.024 0.004
3 -1.651 || 0.074 -0.047 -0.001
4 39.935 || 0.002 -0.004 -0.001
5 44.311 || 0.035 -0.030 -0.000
6 66.002 || -0.001 -0.001 -0.001
7 237.589 || 0.005 0.002 0.816
8 294.537 || 0.004 0.007 0.002
9 531.161 || 0.825 0.853 -0.008
10 747.513 || 0.011 -0.007 0.000
11 789.320 || -0.010 -0.005 0.001
12 793.677 || 0.000 -0.001 -0.001
13 822.382 || 0.006 0.007 1.208
14 837.232 || -0.110 0.076 -0.060
15 845.856 || -1.116 0.633 0.007
16 897.782 || -0.003 -0.005 0.000
17 903.611 || -0.002 -0.006 0.004
18 939.722 || -0.008 -0.015 0.000
19 998.165 || -0.054 0.533 -0.004
20 1123.769 || -0.003 0.006 -0.001
21 1217.774 || 0.015 -0.006 0.001
22 1284.390 || -0.395 -0.058 0.002
23 1305.750 || -0.423 -0.199 0.002
24 1359.550 || 0.004 0.006 0.000
25 1579.527 || 0.706 -0.319 0.001
26 1623.003 || -0.002 0.002 -0.002
27 3143.202 || -0.575 -0.844 0.007
28 3148.175 || -0.016 -0.017 0.004
29 3168.105 || 0.518 -0.277 0.000
30 3171.056 || -0.691 0.358 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -68.912 || 0.001048 0.024 1.021 0.853
2 -7.236 || 0.000089 0.002 0.087 0.073
3 -1.651 || 0.000337 0.008 0.329 0.275
4 39.935 || 0.000001 0.000 0.001 0.001
5 44.311 || 0.000091 0.002 0.089 0.074
6 66.002 || 0.000000 0.000 0.000 0.000
7 237.589 || 0.028873 0.666 28.147 23.518
8 294.537 || 0.000003 0.000 0.003 0.002
9 531.161 || 0.061054 1.409 59.519 49.730
10 747.513 || 0.000007 0.000 0.007 0.006
11 789.320 || 0.000005 0.000 0.005 0.004
12 793.677 || 0.000000 0.000 0.000 0.000
13 822.382 || 0.063215 1.458 61.625 51.490
14 837.232 || 0.000924 0.021 0.901 0.753
15 845.856 || 0.071346 1.646 69.552 58.113
16 897.782 || 0.000002 0.000 0.002 0.001
17 903.611 || 0.000002 0.000 0.002 0.002
18 939.722 || 0.000013 0.000 0.013 0.011
19 998.165 || 0.012445 0.287 12.132 10.137
20 1123.769 || 0.000002 0.000 0.002 0.002
21 1217.774 || 0.000012 0.000 0.012 0.010
22 1284.390 || 0.006912 0.159 6.739 5.630
23 1305.750 || 0.009480 0.219 9.241 7.721
24 1359.550 || 0.000002 0.000 0.002 0.002
25 1579.527 || 0.026016 0.600 25.361 21.190
26 1623.003 || 0.000000 0.000 0.000 0.000
27 3143.202 || 0.045243 1.044 44.105 36.851
28 3148.175 || 0.000023 0.001 0.023 0.019
29 3168.105 || 0.014946 0.345 14.570 12.174
30 3171.056 || 0.026218 0.605 25.558 21.355
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:3.7862D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.10770D+01
2 -1.30185D+01 6.03728D+01
3 -5.94269D-02 -1.03852D-01 9.36641D+00
4 -2.04885D+01 1.39729D+01 1.92387D-03 5.73618D+01
5 1.00384D+01 -5.71626D+00 -5.43161D-02 -1.85067D+01 2.95898D+01
6 3.67264D-04 -6.46847D-02 -4.61260D+00 -6.56959D-02 -5.52946D-02 9.52858D+00
7 -1.13910D+00 -2.83564D+00 1.29168D-02 -2.25504D+01 1.23147D+01 1.28151D-03 6.59313D+01
8 5.47440D+00 8.84121D-01 -1.36220D-02 8.46331D+00 -3.77579D+00 -2.64625D-02 5.66401D+00 3.55528D+01
9 -4.35263D-02 5.03185D-03 -7.35950D-02 4.88412D-02 -5.99159D-02 -4.62140D+00 -3.50795D-01 -2.51846D-01 9.36994D+00
10 -4.88758D+00 -1.97384D+00 3.17058D-02 2.41357D+00 -1.38517D+00 -2.27222D-03 -9.06230D+00 -5.21648D+00 6.40847D-02 4.10754D+01
11 -1.89560D+00 -1.40838D+00 1.73379D-02 4.78830D+00 -1.05004D+01 6.53123D-02 -7.55483D+00 -1.87315D+01 1.66118D-01 -1.29860D+01
12 2.42048D-02 1.73783D-02 5.21201D-01 -3.15124D-02 7.81554D-02 1.16991D+00 8.69371D-02 1.59608D-01 -3.62951D+00 5.77621D-02
13 2.46734D+00 4.81887D+00 -4.04462D-02 -8.16772D+00 -7.85236D-01 1.83328D-02 -7.43405D+00 -8.86540D+00 7.87979D-02 -2.04414D+01
14 -1.48726D+00 -1.05045D+01 8.74228D-02 -7.89255D-01 -9.40724D+00 2.67664D-02 -2.59862D+00 -7.33006D-01 1.92974D-02 1.00183D+01
15 1.19677D-02 7.43037D-02 1.16821D+00 8.96526D-03 3.32763D-02 -5.21559D+00 4.84772D-02 2.08639D-02 1.17129D+00 -4.42139D-02
16 -9.08115D+00 -7.50688D+00 4.07530D-02 -7.42179D+00 -2.67716D+00 3.66831D-02 -8.34397D-01 1.01360D+00 7.90028D-04 -1.12832D+00
17 -5.24618D+00 -1.86826D+01 7.35569D-02 -8.82227D+00 -6.73269D-01 4.62828D-02 9.98346D-01 -5.60481D+00 3.79900D-02 5.49761D+00
18 2.52106D-02 7.79414D-02 -3.62758D+00 8.97627D-02 2.03320D-02 1.16619D+00 -5.53473D-04 3.41917D-02 5.22565D-01 -2.73128D-02
19 -2.68996D+01 2.21806D+01 4.88919D-02 3.85449D-01 5.02627D+00 3.78258D-03 7.47625D-01 1.69968D+00 -1.62859D-02 -6.70476D-01
20 2.32684D+01 -8.72562D+01 1.01544D-02 -3.27706D-01 -1.36867D+00 1.04952D-02 1.23127D-01 2.10991D-02 -4.39112D-05 4.64800D-01
21 5.47742D-02 -5.89373D-02 -1.04595D+01 -6.38482D-02 -1.90350D-02 3.56493D-01 -5.35622D-04 -1.60631D-02 5.15046D-01 1.49292D-02
22 -4.25160D-01 -4.34673D-01 9.87942D-03 -2.95847D+00 -3.06025D+00 5.02226D-02 -8.77187D+01 -2.29001D+01 6.91881D-01 5.96244D-01
23 4.00440D-01 4.32073D-01 -3.70249D-03 2.44955D+00 2.07368D+00 -4.20758D-02 -2.27485D+01 -2.62028D+01 2.74863D-01 -3.06813D+00
24 6.60634D-03 4.55479D-03 5.04449D-01 -3.45812D-02 5.79362D-02 3.63241D-01 7.38170D-01 3.01362D-01 -1.04535D+01 -2.86252D-02
25 -6.56614D-01 -4.19342D-01 -4.58317D-04 1.37955D-01 6.62192D-01 2.42491D-03 1.81732D+00 -1.26087D+00 1.70744D-02 -2.71093D+01
26 3.54043D-01 -5.36509D-01 7.14733D-03 2.55728D+00 -6.90006D-01 4.84474D-02 2.18636D+00 -3.79536D-02 1.29450D-02 2.32349D+01
27 7.13910D-03 1.30889D-02 5.89180D-01 -7.31332D-02 2.51976D-02 4.10220D+00 -3.01210D-02 -4.04337D-02 -9.95934D-02 -2.36150D-01
28 5.55434D-01 1.25127D+00 -1.49262D-02 -1.52301D+00 8.26383D-01 -1.74261D-02 -8.05177D-01 -8.31418D-02 3.69327D-03 -3.15613D-01
29 -2.85403D+00 1.28421D+00 -3.61240D-02 -1.59512D+00 1.65240D+00 1.10151D-02 -2.23360D-01 2.31156D-02 -2.41109D-04 2.29691D-01
30 7.36559D-02 2.01805D-02 -9.59049D-02 -8.85244D-03 6.62067D-02 4.09765D+00 -1.13975D-02 2.17541D-02 5.85719D-01 -2.53547D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 6.04311D+01
12 -4.86037D-01 9.37003D+00
13 1.39403D+01 -1.02169D-01 5.73728D+01
14 -5.71678D+00 1.37193D-02 -1.84865D+01 2.95937D+01
15 4.40047D-03 -4.61773D+00 6.56908D-02 -1.20416D-01 9.52876D+00
16 -2.85682D+00 2.81603D-02 -2.26135D+01 1.23311D+01 -8.27011D-02 6.59015D+01
17 8.68747D-01 -2.81192D-02 8.49218D+00 -3.76365D+00 -2.83332D-02 5.59517D+00 3.54901D+01
18 -3.65419D-03 -7.37921D-02 -7.44695D-02 -1.05285D-02 -4.61781D+00 1.74167D-02 -1.26760D-01 9.36930D+00
19 -4.01275D-01 1.19191D-02 9.50603D-02 6.30409D-01 7.52804D-03 2.02276D+00 -1.30633D+00 -1.56434D-02 8.35568D+01
20 -5.65129D-01 9.43456D-03 2.59398D+00 -6.33925D-01 3.23804D-04 2.18324D+00 -1.44407D-02 -2.74500D-02 -9.63708D+01 3.13216D+02
21 3.11956D-03 5.88575D-01 5.29516D-02 3.27891D-02 4.09842D+00 -2.26147D-02 6.65536D-02 -9.47242D-02 -1.42472D-01 1.38866D-02
22 1.17242D+00 -4.26360D-03 -1.60410D+00 8.07186D-01 2.86519D-02 -8.94832D-01 -7.20585D-02 -1.22961D-03 -1.25916D-02 4.66821D-02
23 1.38014D+00 1.75697D-02 -1.50691D+00 1.65870D+00 2.88754D-02 8.00149D-03 -1.25231D-01 1.28950D-02 -1.41300D-01 -5.70031D-01
24 -5.28098D-02 -9.77406D-02 5.72180D-02 -2.58692D-02 4.09399D+00 1.67108D-02 -6.26061D-04 5.91868D-01 3.55265D-02 -3.01713D-03
25 2.23287D+01 -2.29069D-01 3.57710D-01 5.07100D+00 -7.03128D-02 8.46434D-01 1.70453D+00 -6.94578D-03 9.19122D-01 -6.81692D-01
26 -8.74092D+01 8.17097D-01 -3.33107D-01 -1.33773D+00 1.77201D-02 3.73153D-02 -1.66484D-02 7.62215D-03 5.43779D-01 -3.43700D-01
27 8.73404D-01 -1.04587D+01 6.23790D-02 1.87688D-03 3.59036D-01 -7.72421D-03 2.59302D-02 5.09156D-01 -3.54341D-02 -2.02206D-02
28 -4.47478D-01 2.70425D-03 -2.93224D+00 -3.01558D+00 5.88617D-03 -8.76269D+01 -2.28064D+01 -7.98874D-02 -5.46849D-01 -6.67000D-01
29 5.25990D-01 2.31731D-03 2.30265D+00 2.14706D+00 7.96130D-03 -2.25838D+01 -2.61874D+01 3.61855D-02 -6.04243D-02 -2.37636D+00
30 -7.56492D-03 5.12787D-01 1.46947D-02 -6.49102D-02 3.61071D-01 -1.28200D-01 -4.27232D-03 -1.04571D+01 3.69098D-03 -7.04323D-04
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 2.02784D+01
22 1.48986D-02 3.21633D+02
23 3.31380D-03 8.43685D+01 7.33846D+01
24 6.74283D-01 -2.67587D+00 -9.81053D-01 2.02788D+01
25 2.90701D-03 7.30676D-01 1.11718D-01 1.30436D-02 8.32519D+01
26 -5.98269D-02 -9.43862D-01 -1.63675D+00 3.45111D-02 -9.63856D+01 3.13459D+02
27 -4.88917D+00 2.25077D-02 2.97679D-02 1.17281D+00 9.84693D-01 -3.12931D+00 2.02924D+01
28 1.62875D-03 -1.42483D+00 8.26545D-02 2.03591D-02 6.04782D-03 4.13629D-02 -1.38383D-02 3.21658D+02
29 1.35486D-02 1.02585D+00 5.38004D-01 -3.23092D-02 4.06599D-02 -8.25705D-01 1.74329D-02 8.43070D+01 7.35905D+01
30 1.17481D+00 -3.62581D-02 -4.72745D-02 -4.88081D+00 -9.32439D-03 1.11796D-02 6.72761D-01 3.36761D-01 -7.15292D-02 2.02719D+01
center of mass
--------------
x = -0.00774278 y = 0.00551563 z = 0.00039491
moments of inertia (a.u.)
------------------
218.545297247939 89.849755680760 0.314616674295
89.849755680760 353.765909145999 1.238238063129
0.314616674295 1.238238063129 572.291214027227
Rotational Constants
--------------------
A= 0.346557 cm-1 ( 0.498607 K)
B= 0.151032 cm-1 ( 0.217296 K)
C= 0.105190 cm-1 ( 0.151341 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 45.397 kcal/mol ( 0.072345 au)
Thermal correction to Energy = 48.342 kcal/mol ( 0.077038 au)
Thermal correction to Enthalpy = 48.934 kcal/mol ( 0.077982 au)
Total Entropy = 69.808 cal/mol-K
- Translational = 38.884 cal/mol-K (mol. weight = 76.0313)
- Rotational = 25.175 cal/mol-K (symmetry # = 1)
- Vibrational = 5.750 cal/mol-K
Cv (constant volume heat capacity) = 17.253 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 11.294 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 0.00151 0.00010 -0.10547 -0.00004 -0.00028 -0.10983
2 0.10408 0.00041 0.02067 -0.00060 -0.00004 -0.08461
3 -0.00000 0.17759 0.00000 -0.07624 0.06215 0.00000
4 0.00700 0.00010 -0.10899 0.00001 -0.00046 -0.06557
5 0.11637 0.00045 0.01279 -0.00055 -0.00032 0.01456
6 -0.00000 0.15413 0.00000 -0.00350 -0.04509 0.00000
7 0.01352 0.00009 -0.11317 0.00006 -0.00055 -0.01290
8 0.12814 0.00041 0.00524 -0.00041 -0.00055 0.10955
9 -0.00000 0.12134 -0.00000 0.07943 -0.14202 0.00000
10 0.02607 -0.00013 -0.12122 0.00002 0.00049 0.08837
11 0.12188 -0.00057 0.00925 0.00080 0.00013 0.05901
12 -0.00000 0.00899 -0.00000 0.20201 -0.01766 -0.00000
13 0.02059 -0.00010 -0.11771 -0.00002 0.00047 0.04413
14 0.10959 -0.00046 0.01714 0.00057 0.00033 -0.04019
15 0.00000 0.03242 -0.00000 0.12929 0.08963 -0.00000
16 0.01407 -0.00005 -0.11352 -0.00004 0.00032 -0.00850
17 0.09782 -0.00024 0.02469 0.00019 0.00045 -0.13518
18 0.00000 0.06517 0.00000 0.04641 0.18658 -0.00000
19 -0.00834 0.00009 -0.09915 -0.00013 -0.00002 -0.18935
20 0.10048 0.00037 0.02298 -0.00057 0.00006 -0.11370
21 -0.00000 0.25127 0.00000 -0.18338 0.05615 0.00000
22 0.01048 0.00025 -0.11122 0.00016 -0.00149 -0.03745
23 0.13818 0.00115 -0.00120 -0.00129 -0.00118 0.19057
24 -0.00000 0.16313 -0.00000 0.06058 -0.26381 0.00000
25 0.03592 -0.00032 -0.12754 -0.00004 0.00143 0.16787
26 0.12548 -0.00143 0.00694 0.00194 0.00054 0.08811
27 0.00000 -0.06467 -0.00000 0.30912 -0.01167 -0.00000
28 0.01711 -0.00003 -0.11547 0.00000 0.00013 0.01606
29 0.08778 -0.00013 0.03113 -0.00003 0.00061 -0.21621
30 0.00000 0.02337 0.00000 0.06527 0.30840 -0.00000
7 8 9 10 11 12
P.Frequency 237.70 294.54 531.43 747.49 789.37 793.68
1 0.00022 -0.00036 0.06139 -0.00027 -0.00094 -0.00044
2 0.00014 -0.00033 0.04594 -0.00010 0.06374 0.00335
3 0.05409 -0.10172 -0.00022 -0.07252 -0.00484 0.10178
4 -0.00030 -0.00041 -0.07017 0.00053 -0.08256 -0.00407
5 -0.00103 -0.00082 -0.13805 0.00079 -0.15311 -0.00772
6 -0.15315 -0.00045 0.00096 0.17005 0.00099 0.00046
7 0.00048 0.00061 -0.00470 -0.00021 0.03562 0.00156
8 0.00034 0.00082 0.06849 -0.00062 0.03529 0.00048
9 0.05335 0.10211 -0.00056 -0.07195 0.00439 -0.10244
10 0.00004 0.00010 0.06362 0.00030 0.00009 0.00075
11 0.00066 -0.00094 0.04320 0.00061 -0.06680 -0.00246
12 0.05402 -0.10175 -0.00015 0.07214 -0.00420 0.10243
13 -0.00046 0.00023 -0.06894 -0.00015 0.08409 0.00441
14 -0.00096 0.00040 -0.13744 -0.00112 0.15441 0.00787
15 -0.15312 -0.00056 0.00108 -0.17017 -0.00108 -0.00044
16 -0.00018 -0.00015 -0.00482 -0.00008 -0.03595 -0.00200
17 0.00028 0.00080 0.06973 0.00037 -0.03367 -0.00157
18 0.05336 0.10208 -0.00067 0.07252 0.00474 -0.10176
19 0.00154 -0.00111 0.18695 -0.00060 0.11626 0.00155
20 0.00060 -0.00053 0.09003 -0.00019 0.10001 0.00383
21 0.27315 -0.35179 -0.00114 -0.11540 0.01778 -0.35083
22 0.00205 0.00218 -0.04961 -0.00066 -0.00809 0.00256
23 0.00164 0.00320 0.19873 -0.00060 0.16470 0.00992
24 0.27113 0.35350 -0.00128 -0.11800 -0.01971 0.35166
25 -0.00019 -0.00045 0.19154 0.00004 -0.11967 -0.00513
26 0.00293 -0.00381 0.08719 0.00103 -0.10515 -0.00915
27 0.27345 -0.35178 -0.00074 0.11679 0.01944 -0.35169
28 -0.00087 -0.00077 -0.04758 -0.00024 0.00709 -0.00142
29 0.00182 0.00196 0.19712 0.00069 -0.15800 -0.00398
30 0.27104 0.35356 -0.00214 0.11565 -0.01747 0.35047
13 14 15 16 17 18
P.Frequency 822.27 837.44 849.62 899.91 904.22 939.79
1 0.00171 0.04543 0.06333 0.00033 -0.00048 -0.11269
2 -0.00460 -0.11339 0.07827 0.00127 -0.00015 0.03584
3 -0.06911 0.00355 -0.00095 0.06814 -0.06141 -0.00046
4 0.00338 0.07058 -0.04464 -0.00055 0.00001 -0.00611
5 -0.00204 -0.05276 0.02671 0.00047 -0.00011 -0.01230
6 0.07122 -0.00242 -0.00026 0.00889 -0.00027 -0.00008
7 0.00515 0.13011 -0.02769 0.00035 0.00067 0.09050
8 0.00064 0.03561 -0.10389 -0.00110 0.00034 -0.06625
9 -0.06938 0.00216 0.00019 0.07069 0.05788 0.00006
10 -0.00207 -0.05301 0.06055 0.00131 0.00023 0.11225
11 0.00417 0.10578 0.08902 -0.00001 0.00065 -0.04346
12 -0.06926 0.00220 0.00025 -0.06775 0.06124 -0.00004
13 -0.00327 -0.06652 -0.05121 -0.00055 -0.00009 0.01115
14 0.00261 0.04540 0.03722 0.00051 -0.00009 0.01554
15 0.07099 -0.00273 -0.00028 -0.00884 0.00044 0.00005
16 -0.00523 -0.12349 -0.04687 -0.00110 -0.00010 -0.09414
17 -0.00165 -0.02143 -0.10611 -0.00125 -0.00019 0.06902
18 -0.06904 0.00322 0.00150 -0.07112 -0.05812 0.00056
19 0.00472 0.06927 0.26129 0.00065 0.00158 -0.29196
20 -0.00343 -0.10290 0.15434 0.00157 0.00045 -0.02658
21 0.39972 -0.01777 0.00216 -0.42537 0.46493 0.00496
22 0.00853 0.13859 0.02495 -0.00228 -0.00264 0.14024
23 0.00306 0.00053 -0.29244 -0.00812 -0.00375 -0.23168
24 0.40136 -0.01825 0.00679 -0.44642 -0.44164 0.00181
25 -0.00269 -0.10895 0.26570 0.00642 -0.00021 0.29278
26 0.00885 0.08308 0.16646 0.00708 -0.00509 0.02096
27 0.40135 -0.01745 -0.00951 0.42393 -0.46350 -0.00020
28 -0.00660 -0.13587 0.00224 -0.00225 -0.00158 -0.15259
29 0.00178 0.02895 -0.28099 0.00076 0.00294 0.25642
30 0.39997 -0.01764 -0.00482 0.44778 0.44322 -0.00759
19 20 21 22 23 24
P.Frequency 998.09 1123.83 1220.63 1282.71 1307.15 1359.46
1 -0.08001 -0.02840 -0.04142 -0.00359 0.11341 0.08482
2 0.08695 0.08983 -0.02167 -0.04760 0.02410 0.08110
3 -0.00001 -0.00017 0.00008 0.00033 -0.00036 -0.00064
4 -0.03523 0.04510 -0.05511 0.01243 -0.02591 0.00935
5 -0.05815 0.09038 0.02774 -0.01587 -0.00377 0.01554
6 0.00041 -0.00076 0.00023 0.00023 0.00002 -0.00013
7 0.11376 0.09165 -0.00558 -0.03431 -0.04523 0.01132
8 -0.01456 0.02921 0.04517 0.11024 0.01020 0.11743
9 -0.00020 -0.00075 -0.00050 -0.00072 0.00011 -0.00097
10 -0.07371 0.02635 0.04213 -0.00307 0.11417 -0.08691
11 0.08330 -0.08746 0.02213 -0.05089 0.02068 -0.08058
12 -0.00063 0.00083 -0.00039 0.00042 -0.00054 0.00093
13 -0.03035 -0.04661 0.05555 0.01278 -0.02541 -0.00728
14 -0.05577 -0.08992 -0.02778 -0.01781 -0.00537 -0.01649
15 0.00042 0.00076 0.00030 -0.00007 0.00019 0.00012
16 0.11343 -0.08851 0.00438 -0.03608 -0.04574 -0.01086
17 -0.01073 -0.03232 -0.04639 0.10811 0.00912 -0.11842
18 -0.00011 0.00012 0.00009 -0.00069 -0.00001 0.00068
19 -0.23515 0.21123 0.42687 0.14895 -0.49667 -0.27801
20 0.03087 0.18856 0.14688 -0.00402 -0.20159 -0.03475
21 -0.00071 -0.00246 -0.00154 -0.00005 0.00236 0.00057
22 0.18381 0.02676 0.13762 0.16253 -0.01002 0.13314
23 -0.22599 0.29006 -0.41759 -0.51038 -0.12700 -0.24268
24 0.00013 -0.00145 0.00314 0.00317 0.00001 0.00169
25 -0.21979 -0.20994 -0.42267 0.14949 -0.49425 0.27885
26 0.03221 -0.18686 -0.14498 -0.00756 -0.20194 0.03884
27 0.00065 0.00122 0.00265 -0.00045 0.00336 -0.00136
28 0.17702 -0.02315 -0.14115 0.15642 -0.01476 -0.13915
29 -0.20652 -0.28829 0.42515 -0.50417 -0.12388 0.25560
30 0.00119 0.00232 -0.00202 0.00332 0.00132 -0.00077
25 26 27 28 29 30
P.Frequency 1578.38 1622.87 3143.54 3147.87 3168.15 3171.02
1 0.03902 0.07903 -0.01208 -0.01769 0.01897 -0.00429
2 -0.07826 -0.02054 0.02838 0.04240 -0.06039 0.01079
3 0.00021 -0.00023 0.00001 0.00001 0.00003 -0.00000
4 -0.14070 -0.14578 -0.00087 0.00497 -0.00442 0.00240
5 0.07091 0.07290 0.00130 -0.00242 -0.00184 -0.00419
6 0.00014 0.00012 -0.00000 0.00000 0.00003 0.00001
7 0.08710 0.06357 0.04836 -0.03458 -0.00961 -0.05468
8 0.01250 -0.05022 0.01330 -0.00892 -0.00389 -0.01975
9 -0.00053 0.00002 -0.00042 0.00030 0.00009 0.00050
10 0.03725 -0.07932 -0.01620 0.01358 -0.00068 -0.01974
11 -0.07821 0.02162 0.03826 -0.03290 0.00536 0.06169
12 0.00063 -0.00011 -0.00040 0.00034 -0.00006 -0.00063
13 -0.13823 0.14792 0.00041 -0.00492 -0.00117 0.00496
14 0.06972 -0.07380 0.00063 0.00259 0.00456 0.00058
15 -0.00037 0.00035 -0.00001 -0.00001 -0.00004 -0.00001
16 0.08617 -0.06527 0.03833 0.04464 0.05568 -0.00635
17 0.01219 0.04982 0.01068 0.01154 0.02018 -0.00187
18 -0.00009 -0.00035 0.00004 0.00005 0.00001 -0.00000
19 0.07036 -0.04196 0.12749 0.18386 -0.23049 0.03866
20 -0.08706 -0.08124 -0.34366 -0.50060 0.64799 -0.11274
21 0.00012 0.00120 -0.00011 -0.00014 0.00015 0.00001
22 0.10394 0.04131 -0.55045 0.39557 0.11912 0.59361
23 0.02964 0.07642 -0.16709 0.11996 0.03495 0.18829
24 -0.00058 -0.00006 0.00504 -0.00357 -0.00111 -0.00547
25 0.07500 0.04240 0.16861 -0.13820 0.02056 0.23756
26 -0.08453 0.08301 -0.45862 0.38747 -0.06060 -0.66122
27 0.00067 -0.00001 0.00490 -0.00409 0.00064 0.00708
28 0.10065 -0.04353 -0.43568 -0.51265 -0.60883 0.05525
29 0.03644 -0.07566 -0.13270 -0.15308 -0.19339 0.02309
30 -0.00009 0.00119 -0.00045 -0.00052 -0.00061 0.00003
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.073 -0.047 0.000
2 -0.000 || 0.000 0.001 0.003
3 -0.000 || -0.118 0.081 -0.000
4 -0.000 || -0.000 0.001 0.002
5 0.000 || -0.002 -0.001 0.000
6 0.000 || 0.028 -0.016 -0.000
7 237.696 || 0.004 0.002 0.816
8 294.536 || 0.004 0.007 0.003
9 531.431 || 0.816 0.858 -0.008
10 747.487 || 0.011 -0.007 -0.001
11 789.371 || -0.017 0.002 0.001
12 793.677 || -0.000 -0.000 -0.000
13 822.265 || 0.005 0.007 1.208
14 837.440 || -0.067 0.048 -0.057
15 849.615 || -1.124 0.624 0.003
16 899.908 || -0.004 -0.006 0.000
17 904.223 || -0.003 -0.005 0.003
18 939.792 || -0.017 -0.007 -0.000
19 998.088 || -0.069 0.541 -0.004
20 1123.826 || 0.002 0.004 -0.001
21 1220.632 || 0.025 -0.004 0.001
22 1282.705 || -0.396 -0.061 0.002
23 1307.151 || -0.443 -0.187 0.002
24 1359.463 || 0.003 0.005 0.000
25 1578.379 || 0.699 -0.322 0.001
26 1622.872 || -0.006 0.003 -0.002
27 3143.542 || -0.612 -0.814 0.007
28 3147.871 || -0.070 -0.112 -0.003
29 3168.149 || 0.497 -0.297 0.001
30 3171.022 || -0.670 0.392 -0.001
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000327 0.008 0.319 0.266
2 -0.000 || 0.000000 0.000 0.000 0.000
3 -0.000 || 0.000892 0.021 0.869 0.726
4 -0.000 || 0.000000 0.000 0.000 0.000
5 0.000 || 0.000000 0.000 0.000 0.000
6 0.000 || 0.000045 0.001 0.044 0.037
7 237.696 || 0.028877 0.666 28.151 23.521
8 294.536 || 0.000003 0.000 0.003 0.002
9 531.431 || 0.060816 1.403 59.287 49.536
10 747.487 || 0.000007 0.000 0.007 0.006
11 789.371 || 0.000013 0.000 0.013 0.011
12 793.677 || 0.000000 0.000 0.000 0.000
13 822.265 || 0.063224 1.459 61.634 51.497
14 837.440 || 0.000438 0.010 0.427 0.356
15 849.615 || 0.071661 1.653 69.859 58.370
16 899.908 || 0.000002 0.000 0.002 0.002
17 904.223 || 0.000002 0.000 0.002 0.002
18 939.792 || 0.000015 0.000 0.015 0.012
19 998.088 || 0.012898 0.298 12.573 10.505
20 1123.826 || 0.000001 0.000 0.001 0.001
21 1220.632 || 0.000029 0.001 0.028 0.023
22 1282.705 || 0.006963 0.161 6.788 5.671
23 1307.151 || 0.010040 0.232 9.787 8.178
24 1359.463 || 0.000002 0.000 0.001 0.001
25 1578.379 || 0.025697 0.593 25.051 20.931
26 1622.872 || 0.000002 0.000 0.002 0.002
27 3143.542 || 0.044966 1.037 43.835 36.626
28 3147.871 || 0.000754 0.017 0.735 0.614
29 3168.149 || 0.014533 0.335 14.168 11.838
30 3171.022 || 0.026104 0.602 25.447 21.262
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 8801.1s wall: 8803.2s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 1.635
2 6.000 1.635
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 1.000 1.172
8 1.000 1.172
9 1.000 1.172
10 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.74399863 2.40207691 -0.00936997 1.635
2 0.65401800 1.33191027 -0.01043399 1.635
3 2.95100933 0.05825774 -0.00976986 1.635
4 1.72900038 -2.39040655 0.01392416 1.635
5 -0.66977293 -1.32072598 0.01156377 1.635
6 -2.96671120 -0.04801428 0.00638255 1.635
7 -2.44741730 4.32493623 -0.00832717 1.172
8 4.91014171 0.65195872 -0.02787073 1.172
9 2.43243739 -4.31283899 0.03471053 1.172
10 -4.92615244 -0.64204495 0.00393392 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 50, 0 ) 0
2 ( 48, 0 ) 0
3 ( 52, 0 ) 0
4 ( 50, 0 ) 0
5 ( 48, 0 ) 0
6 ( 52, 0 ) 0
7 ( 70, 0 ) 0
8 ( 69, 0 ) 0
9 ( 71, 0 ) 0
10 ( 68, 0 ) 0
number of -cosmo- surface points = 578
molecular surface = 99.010 angstrom**2
molecular volume = 48.947 angstrom**3
G(cav/disp) = 1.355 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 40
Alpha electrons : 20
Beta electrons : 20
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 214
number of shells: 90
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 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 474
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.94964E-07
Largest S eigenvalue : 8.38171E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.95D-07 1.91D-06 8.38D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H4 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 10496.6
Time prior to 1st pass: 10496.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62228394
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -230.8867230985 -4.21D+02 1.97D-06 6.66D-08 10516.8
d= 0,ls=0.0,diis 2 -230.8867230698 2.86D-08 4.15D-06 2.81D-07 10537.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62225970
Stack Space remaining (MW): 62.26 62257836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -230.8903779761 -3.65D-03 1.09D-03 2.47D-03 10562.3
d= 0,ls=0.0,diis 2 -230.8909756875 -5.98D-04 1.76D-04 1.69D-03 10587.4
d= 0,ls=0.0,diis 3 -230.8911724925 -1.97D-04 1.04D-04 2.80D-04 10612.5
d= 0,ls=0.0,diis 4 -230.8912059101 -3.34D-05 2.16D-05 1.96D-05 10637.6
d= 0,ls=0.0,diis 5 -230.8912081309 -2.22D-06 6.06D-06 1.99D-06 10662.7
d= 0,ls=0.0,diis 6 -230.8912083360 -2.05D-07 1.92D-06 4.11D-07 10687.8
Total DFT energy = -230.891208336024
One electron energy = -687.102162726346
Coulomb energy = 299.267813399213
Exchange-Corr. energy = -33.970913735943
Nuclear repulsion energy = 190.450725117515
COSMO energy = 0.463329609537
Numeric. integr. density = 40.000017473576
Total iterative time = 191.2s
COSMO solvation results
-----------------------
gas phase energy = -230.886723069838
sol phase energy = -230.891208336024
(electrostatic) solvation energy = 0.004485266186 ( 2.81 kcal/mol)
COSMO solvation results
-----------------------
gas phase energy = -230.886723069838
sol phase energy = -230.891208336024
(electrostatic) solvation energy = 0.004485266186 ( 2.81 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.021704D+01
MO Center= 8.0D-01, -4.2D-01, 9.2D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.369354 4 C s 59 0.357087 3 C s
89 0.295990 4 C s 60 0.286170 3 C s
1 0.168881 1 C s 146 0.164001 6 C s
2 0.135180 1 C s 147 0.131273 6 C s
93 0.030802 4 C s 64 0.029672 3 C s
Vector 2 Occ=2.000000D+00 E=-1.021699D+01
MO Center= -8.1D-01, 4.2D-01, -5.4D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.369593 1 C s 146 0.356848 6 C s
2 0.296363 1 C s 147 0.286162 6 C s
88 -0.169811 4 C s 59 -0.163056 3 C s
89 -0.136322 4 C s 60 -0.130916 3 C s
10 0.027021 1 C s 6 0.026304 1 C s
Vector 3 Occ=2.000000D+00 E=-1.021667D+01
MO Center= 1.1D+00, -5.2D-01, 7.8D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.393920 3 C s 88 -0.380181 4 C s
60 0.315314 3 C s 89 -0.304298 4 C s
146 -0.101690 6 C s 1 0.097300 1 C s
147 -0.081371 6 C s 2 0.077844 1 C s
64 0.037882 3 C s 93 -0.036885 4 C s
Vector 4 Occ=2.000000D+00 E=-1.021664D+01
MO Center= -1.1D+00, 5.3D-01, -5.5D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -0.393538 6 C s 1 0.380608 1 C s
147 -0.315024 6 C s 2 0.304660 1 C s
59 -0.100887 3 C s 88 0.098255 4 C s
60 -0.080786 3 C s 89 0.078684 4 C s
155 -0.037111 6 C s 151 -0.036518 6 C s
Vector 5 Occ=2.000000D+00 E=-1.019572D+01
MO Center= -2.5D-03, 6.4D-03, 2.7D-04, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.400455 2 C s 117 0.398520 5 C s
31 0.321147 2 C s 118 0.319598 5 C s
43 -0.049564 2 C s 130 -0.049502 5 C s
39 0.044833 2 C s 126 0.044664 5 C s
Vector 6 Occ=2.000000D+00 E=-1.019558D+01
MO Center= -5.9D-03, -4.4D-04, 3.3D-04, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.398638 2 C s 117 -0.400573 5 C s
31 0.319018 2 C s 118 -0.320570 5 C s
126 -0.035286 5 C s 39 0.035069 2 C s
35 0.032015 2 C s 122 -0.032131 5 C s
Vector 7 Occ=2.000000D+00 E=-9.358693D-01
MO Center= -3.3D-03, 2.5D-03, 2.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.248450 2 C s 122 0.248451 5 C s
6 0.176031 1 C s 64 0.176225 3 C s
93 0.176282 4 C s 151 0.175974 6 C s
31 -0.094459 2 C s 118 -0.094459 5 C s
2 -0.064087 1 C s 30 -0.064023 2 C s
Vector 8 Occ=2.000000D+00 E=-8.184028D-01
MO Center= -4.3D-03, 3.0D-03, 2.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.238461 1 C s 64 -0.238369 3 C s
93 -0.238412 4 C s 151 0.238418 6 C s
36 -0.103899 2 C px 123 -0.103871 5 C px
10 0.090936 1 C s 68 -0.091037 3 C s
97 -0.090943 4 C s 155 0.091035 6 C s
Vector 9 Occ=2.000000D+00 E=-6.815584D-01
MO Center= -4.7D-03, 3.2D-03, 2.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.271050 2 C s 122 -0.271049 5 C s
6 0.172998 1 C s 64 0.172857 3 C s
93 -0.172837 4 C s 151 -0.173020 6 C s
10 0.110152 1 C s 68 0.109950 3 C s
97 -0.110104 4 C s 155 -0.109998 6 C s
Vector 10 Occ=2.000000D+00 E=-6.115182D-01
MO Center= -2.9D-03, 2.3D-03, 2.5D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.231351 1 C s 64 -0.231162 3 C s
93 0.231504 4 C s 151 -0.231007 6 C s
10 0.111738 1 C s 68 -0.111502 3 C s
97 0.111747 4 C s 155 -0.111492 6 C s
36 -0.109852 2 C px 123 0.109848 5 C px
Vector 11 Occ=2.000000D+00 E=-6.022626D-01
MO Center= -2.6D-03, 2.2D-03, 2.1D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.167498 1 C s 64 0.167941 3 C s
93 0.167448 4 C s 151 0.167989 6 C s
35 -0.165734 2 C s 122 -0.165731 5 C s
186 0.100408 8 H s 206 0.100268 10 H s
10 0.099754 1 C s 68 0.099935 3 C s
Vector 12 Occ=2.000000D+00 E=-5.231223D-01
MO Center= -5.9D-03, 3.8D-03, 2.3D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.142251 3 C px 152 0.142335 6 C px
176 -0.128685 7 H s 186 0.128464 8 H s
196 0.128547 9 H s 206 -0.128603 10 H s
61 0.108180 3 C px 148 0.108251 6 C px
8 -0.103022 1 C py 95 -0.102998 4 C py
Vector 13 Occ=2.000000D+00 E=-4.720316D-01
MO Center= -2.0D-03, 1.8D-03, 2.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.169771 2 C s 122 0.169736 5 C s
66 0.159911 3 C py 153 -0.159494 6 C py
8 0.134216 1 C py 95 -0.134498 4 C py
62 0.116664 3 C py 149 -0.116352 6 C py
37 0.101177 2 C py 124 -0.101338 5 C py
Vector 14 Occ=2.000000D+00 E=-4.686887D-01
MO Center= -5.6D-03, 3.7D-03, 2.3D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235358 2 C s 122 -0.235386 5 C s
65 -0.131903 3 C px 152 -0.132032 6 C px
6 -0.108759 1 C s 64 -0.108751 3 C s
93 0.108680 4 C s 151 0.108854 6 C s
8 -0.100222 1 C py 95 -0.100088 4 C py
Vector 15 Occ=2.000000D+00 E=-4.186582D-01
MO Center= -3.5D-03, 2.6D-03, 1.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.181317 2 C pz 125 0.181311 5 C pz
9 0.139935 1 C pz 67 0.140075 3 C pz
96 0.140069 4 C pz 154 0.139948 6 C pz
34 0.117536 2 C pz 121 0.117532 5 C pz
42 0.106257 2 C pz 129 0.106256 5 C pz
Vector 16 Occ=2.000000D+00 E=-4.056424D-01
MO Center= -3.2D-03, 2.5D-03, 2.4D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.175788 2 C px 123 -0.175756 5 C px
65 -0.155394 3 C px 152 0.155323 6 C px
7 -0.129935 1 C px 94 0.129948 4 C px
32 0.118820 2 C px 119 -0.118800 5 C px
40 0.116213 2 C px 127 -0.116186 5 C px
Vector 17 Occ=2.000000D+00 E=-4.011163D-01
MO Center= -5.9D-03, 3.8D-03, 1.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.201681 3 C py 153 0.201982 6 C py
7 -0.151306 1 C px 94 -0.151059 4 C px
62 0.141477 3 C py 149 0.141679 6 C py
8 -0.134818 1 C py 95 -0.134695 4 C py
36 0.107548 2 C px 123 0.107852 5 C px
Vector 18 Occ=2.000000D+00 E=-2.877025D-01
MO Center= -3.9D-03, 2.8D-03, 9.3D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.196737 1 C pz 67 -0.196834 3 C pz
96 -0.196793 4 C pz 154 0.196774 6 C pz
13 0.164813 1 C pz 71 -0.164902 3 C pz
100 -0.164828 4 C pz 158 0.164882 6 C pz
5 0.131517 1 C pz 63 -0.131578 3 C pz
Vector 19 Occ=2.000000D+00 E=-2.554568D-01
MO Center= -4.9D-03, 3.3D-03, 2.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.238464 2 C py 124 -0.238514 5 C py
41 0.198819 2 C py 128 -0.198899 5 C py
33 0.159357 2 C py 120 -0.159392 5 C py
10 0.134427 1 C s 68 0.134838 3 C s
155 0.135013 6 C s 97 0.134241 4 C s
Vector 20 Occ=2.000000D+00 E=-2.258396D-01
MO Center= -5.0D-03, 3.4D-03, 2.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.220417 2 C pz 125 -0.220416 5 C pz
42 0.205398 2 C pz 129 -0.205397 5 C pz
13 0.148090 1 C pz 71 0.147861 3 C pz
100 -0.147869 4 C pz 158 -0.148082 6 C pz
9 0.145957 1 C pz 67 0.145671 3 C pz
Vector 21 Occ=0.000000D+00 E=-5.246269D-02
MO Center= -3.3D-03, 2.5D-03, 4.6D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.302296 1 C pz 75 -0.302196 3 C pz
104 0.302437 4 C pz 162 -0.302050 6 C pz
13 0.293174 1 C pz 71 -0.293300 3 C pz
100 0.293348 4 C pz 158 -0.293122 6 C pz
9 0.209717 1 C pz 67 -0.209762 3 C pz
Vector 22 Occ=0.000000D+00 E=-4.014075D-02
MO Center= -5.0D-03, 3.4D-03, 6.1D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.369211 2 C pz 133 0.369197 5 C pz
42 0.323655 2 C pz 129 0.323652 5 C pz
17 -0.258826 1 C pz 75 -0.258573 3 C pz
104 -0.258473 4 C pz 162 -0.258910 6 C pz
38 0.227688 2 C pz 125 0.227687 5 C pz
Vector 23 Occ=0.000000D+00 E=-2.970093D-03
MO Center= -4.2D-03, 3.1D-03, 1.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.179598 2 C s 130 6.179551 5 C s
178 -2.167897 7 H s 188 -2.167361 8 H s
198 -2.167818 9 H s 208 -2.167229 10 H s
73 2.130953 3 C px 160 -2.130394 6 C px
16 2.101483 1 C py 103 -2.101513 4 C py
Vector 24 Occ=0.000000D+00 E= 2.238000D-03
MO Center= -4.9D-03, 3.1D-03, 2.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.778665 7 H s 188 1.777454 8 H s
198 -1.778397 9 H s 208 -1.777991 10 H s
73 -1.194822 3 C px 160 -1.195342 6 C px
15 0.911447 1 C px 102 0.911827 4 C px
14 -0.831892 1 C s 72 -0.832175 3 C s
Vector 25 Occ=0.000000D+00 E= 1.180844D-02
MO Center= -3.7D-03, 2.7D-03, 5.1D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.185461 7 H s 188 -2.186349 8 H s
198 -2.185821 9 H s 208 2.185912 10 H s
73 1.249420 3 C px 160 1.249468 6 C px
16 -1.217498 1 C py 103 -1.217409 4 C py
44 0.665551 2 C px 131 0.665579 5 C px
Vector 26 Occ=0.000000D+00 E= 3.291558D-02
MO Center= -4.4D-03, 3.0D-03, 3.7D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.445032 7 H s 188 4.446795 8 H s
198 -4.446203 9 H s 208 4.445589 10 H s
16 4.382557 1 C py 103 -4.383457 4 C py
44 4.265308 2 C px 131 -4.266879 5 C px
73 -3.521754 3 C px 160 3.520799 6 C px
Vector 27 Occ=0.000000D+00 E= 5.228660D-02
MO Center= -3.2D-03, 2.5D-03, 2.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.409029 1 C pz 75 0.408972 3 C pz
104 0.409132 4 C pz 162 0.408893 6 C pz
13 -0.201021 1 C pz 71 -0.200909 3 C pz
100 -0.200957 4 C pz 158 -0.200965 6 C pz
9 -0.079842 1 C pz 67 -0.079837 3 C pz
Vector 28 Occ=0.000000D+00 E= 5.447285D-02
MO Center= -4.3D-03, 3.0D-03, -2.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.576328 2 C s 130 11.576512 5 C s
14 -6.200866 1 C s 72 -6.209653 3 C s
101 -6.208980 4 C s 159 -6.201323 6 C s
73 2.069117 3 C px 160 -2.067966 6 C px
15 -1.783041 1 C px 102 1.784543 4 C px
Vector 29 Occ=0.000000D+00 E= 5.601197D-02
MO Center= -4.1D-03, 3.0D-03, 5.8D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.497986 7 H s 188 3.500629 8 H s
198 -3.500316 9 H s 208 -3.498244 10 H s
43 3.281573 2 C s 130 -3.281016 5 C s
16 -2.809297 1 C py 103 -2.811126 4 C py
73 -2.324148 3 C px 160 -2.322290 6 C px
Vector 30 Occ=0.000000D+00 E= 6.185674D-02
MO Center= -4.1D-03, 3.0D-03, 1.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.363201 2 C s 130 7.363278 5 C s
14 -2.246617 1 C s 72 -2.251009 3 C s
101 -2.251110 4 C s 159 -2.246454 6 C s
73 1.372887 3 C px 160 -1.372565 6 C px
15 -1.323114 1 C px 102 1.324092 4 C px
Vector 31 Occ=0.000000D+00 E= 7.979756D-02
MO Center= -5.0D-03, 3.3D-03, -3.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.850749 1 C pz 75 1.848785 3 C pz
104 -1.850556 4 C pz 162 -1.848959 6 C pz
46 -1.317947 2 C pz 133 1.317929 5 C pz
42 -0.246115 2 C pz 129 0.246113 5 C pz
38 -0.133000 2 C pz 125 0.133000 5 C pz
Vector 32 Occ=0.000000D+00 E= 8.269037D-02
MO Center= -4.2D-03, 3.0D-03, -2.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.661080 3 C pz 162 0.661068 6 C pz
17 0.656768 1 C pz 104 -0.656750 4 C pz
13 -0.203471 1 C pz 71 0.203475 3 C pz
100 0.203265 4 C pz 158 -0.203691 6 C pz
9 -0.056155 1 C pz 67 0.056053 3 C pz
Vector 33 Occ=0.000000D+00 E= 1.002834D-01
MO Center= -3.7D-03, 2.7D-03, 2.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.522031 7 H s 188 -1.523447 8 H s
198 -1.525582 9 H s 208 1.519924 10 H s
15 1.443365 1 C px 102 1.445944 4 C px
73 1.169575 3 C px 160 1.164645 6 C px
74 -0.932422 3 C py 161 -0.932677 6 C py
Vector 34 Occ=0.000000D+00 E= 1.055611D-01
MO Center= -4.5D-03, 3.1D-03, 3.8D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.318401 2 C s 130 18.317962 5 C s
73 5.370622 3 C px 160 -5.369167 6 C px
16 5.033167 1 C py 103 -5.034046 4 C py
14 -4.228550 1 C s 72 -4.235799 3 C s
101 -4.240088 4 C s 159 -4.224833 6 C s
Vector 35 Occ=0.000000D+00 E= 1.177554D-01
MO Center= -4.8D-03, 3.2D-03, 1.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.451665 3 C px 160 -2.455972 6 C px
16 2.355931 1 C py 103 2.353354 4 C py
178 -1.960953 7 H s 188 1.952120 8 H s
198 1.958676 9 H s 208 -1.955705 10 H s
10 1.152070 1 C s 68 -1.156637 3 C s
Vector 36 Occ=0.000000D+00 E= 1.215020D-01
MO Center= -8.6D-03, 5.0D-03, 4.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.882857 2 C s 130 -5.884204 5 C s
72 4.825186 3 C s 101 -4.825315 4 C s
14 4.771508 1 C s 159 -4.770800 6 C s
102 -4.531502 4 C px 15 -4.485040 1 C px
74 -3.447982 3 C py 161 -3.342825 6 C py
Vector 37 Occ=0.000000D+00 E= 1.245484D-01
MO Center= 4.2D-04, 7.5D-04, 3.1D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 15.383932 2 C px 131 -15.396973 5 C px
16 12.007251 1 C py 103 -12.010652 4 C py
74 -10.602198 3 C py 161 10.635507 6 C py
45 -7.690146 2 C py 132 7.663695 5 C py
178 -7.569290 7 H s 188 7.600047 8 H s
Vector 38 Occ=0.000000D+00 E= 1.318432D-01
MO Center= -2.8D-03, 2.2D-03, 8.6D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.126954 1 C pz 75 -2.133278 3 C pz
104 2.135817 4 C pz 162 -2.124626 6 C pz
13 -0.338077 1 C pz 71 0.336549 3 C pz
100 -0.336773 4 C pz 158 0.337848 6 C pz
198 -0.099151 9 H s 188 -0.093396 8 H s
Vector 39 Occ=0.000000D+00 E= 1.323189D-01
MO Center= -1.3D-03, 1.6D-03, 7.1D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.058810 7 H s 188 -4.062715 8 H s
198 -4.064826 9 H s 208 4.056352 10 H s
16 -3.010254 1 C py 103 -3.015162 4 C py
73 2.967134 3 C px 160 2.962089 6 C px
44 1.994696 2 C px 131 1.996612 5 C px
Vector 40 Occ=0.000000D+00 E= 1.342159D-01
MO Center= -4.0D-03, 3.0D-03, 1.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.651148 2 C pz 133 -3.651066 5 C pz
17 -1.638103 1 C pz 75 -1.634592 3 C pz
104 1.634129 4 C pz 162 1.638019 6 C pz
13 -0.402508 1 C pz 71 -0.403044 3 C pz
100 0.403124 4 C pz 158 0.402482 6 C pz
Vector 41 Occ=0.000000D+00 E= 1.383542D-01
MO Center= -4.4D-03, 3.0D-03, 3.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.811311 2 C pz 133 2.811736 5 C pz
17 -1.484135 1 C pz 75 -1.488914 3 C pz
104 -1.485603 4 C pz 162 -1.487656 6 C pz
42 -0.382150 2 C pz 129 -0.382130 5 C pz
131 0.150368 5 C px 13 0.141644 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.408575D-01
MO Center= -5.7D-03, 3.8D-03, 6.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.743532 2 C s 130 6.742388 5 C s
45 -5.764368 2 C py 132 5.764756 5 C py
16 5.575228 1 C py 103 -5.572490 4 C py
73 4.432013 3 C px 160 -4.434456 6 C px
178 -3.452313 7 H s 188 -3.433507 8 H s
Vector 43 Occ=0.000000D+00 E= 1.482247D-01
MO Center= -3.5D-03, 2.6D-03, -1.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.297528 2 C s 130 -15.297937 5 C s
14 11.409419 1 C s 72 11.415951 3 C s
101 -11.416938 4 C s 159 -11.408729 6 C s
103 -4.472791 4 C py 16 -4.449965 1 C py
45 -3.811501 2 C py 132 -3.797932 5 C py
Vector 44 Occ=0.000000D+00 E= 1.492804D-01
MO Center= -1.4D-02, 7.8D-03, 1.7D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -6.407602 6 C px 73 6.348643 3 C px
15 5.911775 1 C px 102 -5.924015 4 C px
178 4.267051 7 H s 208 -4.276717 10 H s
188 -4.203786 8 H s 198 4.194178 9 H s
16 -3.555504 1 C py 103 3.472530 4 C py
Vector 45 Occ=0.000000D+00 E= 1.517537D-01
MO Center= 3.9D-03, -1.0D-03, 4.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.869490 4 C py 16 5.828478 1 C py
188 -5.316409 8 H s 198 5.314130 9 H s
178 -5.259726 7 H s 208 5.261655 10 H s
43 -5.068477 2 C s 130 5.069498 5 C s
73 4.223595 3 C px 161 4.193832 6 C py
Vector 46 Occ=0.000000D+00 E= 1.852563D-01
MO Center= -3.6D-03, 2.7D-03, 2.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.697568 2 C s 130 8.697130 5 C s
45 3.832247 2 C py 132 -3.834165 5 C py
14 -3.436317 1 C s 72 -3.439865 3 C s
101 -3.442797 4 C s 159 -3.434005 6 C s
74 -2.826061 3 C py 161 2.822599 6 C py
Vector 47 Occ=0.000000D+00 E= 1.939633D-01
MO Center= -4.0D-03, 2.9D-03, 4.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.840700 2 C pz 133 -7.840790 5 C pz
17 -4.680201 1 C pz 75 -4.682311 3 C pz
104 4.682383 4 C pz 162 4.680295 6 C pz
42 -0.692091 2 C pz 129 0.692088 5 C pz
13 0.421261 1 C pz 71 0.421441 3 C pz
Vector 48 Occ=0.000000D+00 E= 1.994226D-01
MO Center= -3.6D-03, 2.7D-03, 2.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.899711 2 C s 130 48.900198 5 C s
14 -23.413071 1 C s 72 -23.425880 3 C s
101 -23.445974 4 C s 159 -23.392439 6 C s
73 7.596084 3 C px 160 -7.589916 6 C px
15 -5.713266 1 C px 102 5.721002 4 C px
Vector 49 Occ=0.000000D+00 E= 2.068006D-01
MO Center= -4.3D-03, 3.1D-03, 3.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.841768 2 C px 131 -20.864773 5 C px
74 -11.409422 3 C py 161 11.423564 6 C py
45 -10.425468 2 C py 132 10.379317 5 C py
16 8.742275 1 C py 103 -8.742966 4 C py
72 8.357634 3 C s 159 8.324618 6 C s
Vector 50 Occ=0.000000D+00 E= 2.150557D-01
MO Center= -2.2D-03, 2.0D-03, 2.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 18.146901 2 C py 132 18.197432 5 C py
74 -15.816286 3 C py 15 -15.732088 1 C px
102 -15.779284 4 C px 161 -15.752040 6 C py
44 9.119026 2 C px 131 9.018796 5 C px
43 7.902798 2 C s 130 -7.901432 5 C s
Vector 51 Occ=0.000000D+00 E= 2.520778D-01
MO Center= -5.5D-03, 3.4D-03, -3.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.764203 1 C py 73 -5.733082 3 C px
103 5.755033 4 C py 160 -5.744722 6 C px
178 -4.472811 7 H s 188 4.467670 8 H s
198 4.470427 9 H s 208 -4.472206 10 H s
10 3.306709 1 C s 68 -3.305070 3 C s
Vector 52 Occ=0.000000D+00 E= 2.613297D-01
MO Center= -2.6D-02, 1.4D-02, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -14.349147 5 C px 44 14.239759 2 C px
16 10.193752 1 C py 103 -10.151477 4 C py
161 9.877813 6 C py 74 -9.669717 3 C py
45 -7.251053 2 C py 132 7.031846 5 C py
73 -5.409426 3 C px 160 5.302784 6 C px
Vector 53 Occ=0.000000D+00 E= 2.661339D-01
MO Center= 9.6D-03, -3.8D-03, 1.9D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.307943 4 C px 15 7.184209 1 C px
132 -6.074536 5 C py 45 -5.879362 2 C py
74 5.576810 3 C py 161 5.314923 6 C py
160 -4.884200 6 C px 73 -4.742715 3 C px
43 -3.308821 2 C s 130 3.306321 5 C s
Vector 54 Occ=0.000000D+00 E= 2.732737D-01
MO Center= -2.5D-03, 1.9D-03, -5.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.853039 2 C s 130 12.852043 5 C s
16 7.754360 1 C py 103 -7.761614 4 C py
73 6.762640 3 C px 160 -6.757143 6 C px
45 -6.196645 2 C py 132 6.193334 5 C py
178 -4.075808 7 H s 188 -4.088111 8 H s
Vector 55 Occ=0.000000D+00 E= 2.931969D-01
MO Center= 2.8D-03, -4.2D-04, 2.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.206530 2 C s 130 -13.207468 5 C s
16 -10.134786 1 C py 103 -10.172951 4 C py
74 -8.062576 3 C py 161 -8.019599 6 C py
14 7.275664 1 C s 72 7.297087 3 C s
101 -7.296991 4 C s 159 -7.275695 6 C s
Vector 56 Occ=0.000000D+00 E= 3.246610D-01
MO Center= -2.3D-03, 2.0D-03, 1.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.897205 2 C px 131 -22.904550 5 C px
16 16.520487 1 C py 103 -16.531120 4 C py
73 -12.754043 3 C px 160 12.744987 6 C px
45 -11.436012 2 C py 132 11.420872 5 C py
74 -10.544928 3 C py 161 10.538558 6 C py
Vector 57 Occ=0.000000D+00 E= 3.379286D-01
MO Center= -5.6D-03, 3.7D-03, 2.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.376673 1 C s 68 -6.376755 3 C s
97 -6.374098 4 C s 155 6.379932 6 C s
40 5.091175 2 C px 127 5.091909 5 C px
11 2.817532 1 C px 98 2.815137 4 C px
41 -2.541649 2 C py 69 2.542226 3 C px
Vector 58 Occ=0.000000D+00 E= 3.947504D-01
MO Center= -2.4D-03, 2.1D-03, 2.7D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.399984 2 C s 130 18.400020 5 C s
16 5.822091 1 C py 103 -5.824480 4 C py
73 5.604887 3 C px 160 -5.600474 6 C px
45 -5.344536 2 C py 132 5.339528 5 C py
14 -4.175660 1 C s 72 -4.185345 3 C s
Vector 59 Occ=0.000000D+00 E= 4.142180D-01
MO Center= -2.9D-03, 2.3D-03, 3.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.096115 1 C s 68 -3.096100 3 C s
97 -3.091042 4 C s 155 3.101506 6 C s
178 2.511961 7 H s 188 -2.506180 8 H s
198 -2.505149 9 H s 208 2.512986 10 H s
160 2.287620 6 C px 73 2.268934 3 C px
Vector 60 Occ=0.000000D+00 E= 4.245826D-01
MO Center= -6.0D-03, 3.9D-03, 2.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.021870 2 C s 130 21.022159 5 C s
14 -9.302220 1 C s 72 -9.312152 3 C s
101 -9.312375 4 C s 159 -9.301707 6 C s
73 3.595623 3 C px 160 -3.583719 6 C px
16 3.095871 1 C py 103 -3.105786 4 C py
Vector 61 Occ=0.000000D+00 E= 4.348863D-01
MO Center= -7.5D-03, 4.6D-03, 8.5D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.919686 1 C s 68 5.894238 3 C s
97 -5.897890 4 C s 155 -5.915973 6 C s
14 -3.606924 1 C s 72 -3.609966 3 C s
101 3.610417 4 C s 159 3.606339 6 C s
43 -3.576922 2 C s 130 3.577123 5 C s
Vector 62 Occ=0.000000D+00 E= 4.781780D-01
MO Center= -5.6D-04, 1.2D-03, 3.6D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.453518 1 C s 68 -10.480528 3 C s
97 10.478990 4 C s 155 -10.454994 6 C s
40 5.547973 2 C px 127 -5.545306 5 C px
69 4.092613 3 C px 156 -4.092750 6 C px
73 3.030122 3 C px 160 -3.035777 6 C px
Vector 63 Occ=0.000000D+00 E= 4.787723D-01
MO Center= -3.1D-03, 2.4D-03, 2.5D-06, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.357775 1 C s 68 -7.364363 3 C s
97 7.367601 4 C s 155 -7.354075 6 C s
40 3.848808 2 C px 127 -3.851156 5 C px
69 2.857083 3 C px 156 -2.845761 6 C px
73 2.144179 3 C px 160 -2.141205 6 C px
Vector 64 Occ=0.000000D+00 E= 5.028599D-01
MO Center= -5.4D-03, 3.5D-03, 1.3D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.689013 1 C pz 71 -0.687496 3 C pz
100 -0.687413 4 C pz 158 0.688941 6 C pz
55 0.438070 2 C dxz 142 0.437773 5 C dxz
17 -0.416390 1 C pz 75 0.416032 3 C pz
104 0.416921 4 C pz 162 -0.415633 6 C pz
Vector 65 Occ=0.000000D+00 E= 5.134949D-01
MO Center= -5.3D-03, 3.8D-03, 3.9D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.830822 1 C s 72 4.833812 3 C s
101 4.836414 4 C s 159 4.833309 6 C s
43 -3.104062 2 C s 130 -3.100268 5 C s
39 2.697209 2 C s 126 2.689426 5 C s
178 -2.270512 7 H s 188 -2.265656 8 H s
Vector 66 Occ=0.000000D+00 E= 5.142798D-01
MO Center= -2.9D-03, 2.0D-03, -3.3D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.798862 2 C s 126 -13.800379 5 C s
43 -7.172131 2 C s 130 7.173774 5 C s
73 6.328618 3 C px 160 6.320678 6 C px
16 4.901129 1 C py 103 4.900955 4 C py
14 -4.814938 1 C s 72 -4.805917 3 C s
Vector 67 Occ=0.000000D+00 E= 5.254129D-01
MO Center= -6.3D-03, 4.0D-03, -5.0D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.928887 1 C s 68 8.893066 3 C s
97 -8.909949 4 C s 155 -8.912015 6 C s
43 -4.667696 2 C s 130 4.667784 5 C s
14 -3.998400 1 C s 72 -3.990801 3 C s
101 3.990886 4 C s 159 3.998274 6 C s
Vector 68 Occ=0.000000D+00 E= 5.332963D-01
MO Center= -2.9D-03, 2.3D-03, -1.2D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.393447 1 C s 68 -5.415749 3 C s
155 5.419324 6 C s 97 -5.389735 4 C s
16 4.201697 1 C py 103 4.202649 4 C py
73 -4.108862 3 C px 160 -4.108839 6 C px
178 -3.019139 7 H s 188 3.023486 8 H s
Vector 69 Occ=0.000000D+00 E= 5.417079D-01
MO Center= -6.1D-03, 3.9D-03, 3.3D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.849400 1 C pz 71 0.848034 3 C pz
100 -0.847496 4 C pz 158 -0.849767 6 C pz
46 -0.802169 2 C pz 133 0.802068 5 C pz
42 0.524021 2 C pz 129 -0.523861 5 C pz
9 -0.396313 1 C pz 67 -0.395776 3 C pz
Vector 70 Occ=0.000000D+00 E= 5.482898D-01
MO Center= -6.0D-03, 3.8D-03, 3.5D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.420106 1 C pz 71 0.420248 3 C pz
100 0.419673 4 C pz 158 0.420798 6 C pz
57 -0.376869 2 C dyz 144 0.376736 5 C dyz
9 -0.315627 1 C pz 67 -0.315486 3 C pz
96 -0.315323 4 C pz 154 -0.315819 6 C pz
Vector 71 Occ=0.000000D+00 E= 5.598189D-01
MO Center= -2.1D-03, 1.9D-03, -4.5D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.302467 1 C pz 71 -1.303623 3 C pz
100 1.304211 4 C pz 158 -1.301730 6 C pz
17 -1.198755 1 C pz 75 1.198776 3 C pz
104 -1.199582 4 C pz 162 1.197968 6 C pz
55 0.669240 2 C dxz 142 -0.669387 5 C dxz
Vector 72 Occ=0.000000D+00 E= 5.893525D-01
MO Center= -4.7D-03, 3.6D-03, 8.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.764584 1 C s 97 -3.764208 4 C s
68 -3.554175 3 C s 155 3.552737 6 C s
177 -2.945066 7 H s 197 2.942775 9 H s
187 2.873008 8 H s 207 -2.874349 10 H s
69 -1.969922 3 C px 156 -1.971164 6 C px
Vector 73 Occ=0.000000D+00 E= 5.901859D-01
MO Center= -7.1D-03, 4.0D-03, -7.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.546211 2 C s 126 -3.544195 5 C s
155 2.970979 6 C s 68 -2.922141 3 C s
10 -2.699725 1 C s 97 2.649999 4 C s
207 -1.074831 10 H s 43 1.056769 2 C s
130 -1.058102 5 C s 187 1.059403 8 H s
Vector 74 Occ=0.000000D+00 E= 5.925481D-01
MO Center= 6.4D-04, 5.5D-04, 3.0D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.799035 2 C s 126 -9.798776 5 C s
68 -7.879331 3 C s 97 7.883959 4 C s
10 -7.835023 1 C s 155 7.830287 6 C s
43 3.127672 2 C s 130 -3.127993 5 C s
35 -2.809114 2 C s 122 2.809063 5 C s
Vector 75 Occ=0.000000D+00 E= 6.033701D-01
MO Center= -8.3D-03, 5.1D-03, 2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.282656 2 C px 131 -3.285873 5 C px
10 2.706447 1 C s 97 2.567773 4 C s
155 -2.543129 6 C s 68 -2.404017 3 C s
161 2.282482 6 C py 74 -2.260483 3 C py
16 1.659214 1 C py 103 -1.632469 4 C py
Vector 76 Occ=0.000000D+00 E= 6.039061D-01
MO Center= -4.5D-03, 3.2D-03, 3.2D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.580332 2 C px 131 -10.600051 5 C px
68 -7.672863 3 C s 155 -7.634694 6 C s
10 7.565042 1 C s 97 7.602481 4 C s
74 -7.174937 3 C py 161 7.188522 6 C py
16 5.422795 1 C py 103 -5.428840 4 C py
Vector 77 Occ=0.000000D+00 E= 6.046100D-01
MO Center= -2.2D-03, 1.9D-03, -2.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.195379 2 C s 130 16.193773 5 C s
39 -14.406698 2 C s 126 -14.410281 5 C s
14 -8.887363 1 C s 72 -8.884076 3 C s
101 -8.899998 4 C s 159 -8.873057 6 C s
10 5.206159 1 C s 97 5.215621 4 C s
Vector 78 Occ=0.000000D+00 E= 6.271538D-01
MO Center= -3.4D-03, 2.6D-03, 2.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.830401 2 C s 130 28.830525 5 C s
14 -9.706006 1 C s 72 -9.721117 3 C s
101 -9.723573 4 C s 159 -9.703343 6 C s
16 8.093926 1 C py 73 8.115450 3 C px
103 -8.094727 4 C py 160 -8.112579 6 C px
Vector 79 Occ=0.000000D+00 E= 6.420471D-01
MO Center= -2.7D-03, 2.2D-03, 7.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.596532 2 C s 86 0.595678 3 C dyz
126 -0.597420 5 C s 173 0.595672 6 C dyz
26 -0.513480 1 C dxz 113 -0.513633 4 C dxz
155 0.503869 6 C s 10 -0.499434 1 C s
28 -0.300402 1 C dyz 115 -0.300137 4 C dyz
Vector 80 Occ=0.000000D+00 E= 6.430947D-01
MO Center= -4.1D-03, 2.9D-03, 6.5D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.898321 2 C pz 133 -3.898388 5 C pz
42 -2.298197 2 C pz 129 2.298201 5 C pz
17 -2.256486 1 C pz 75 -2.255827 3 C pz
104 2.257219 4 C pz 162 2.255202 6 C pz
13 1.166736 1 C pz 71 1.162405 3 C pz
Vector 81 Occ=0.000000D+00 E= 6.613041D-01
MO Center= -5.5D-03, 3.6D-03, -2.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.207196 2 C s 126 -9.207366 5 C s
74 8.125500 3 C py 161 8.163042 6 C py
43 -7.881230 2 C s 130 7.881122 5 C s
45 -6.862687 2 C py 132 -6.816329 5 C py
15 6.537241 1 C px 102 6.543532 4 C px
Vector 82 Occ=0.000000D+00 E= 6.654910D-01
MO Center= 4.4D-04, 6.7D-04, 2.5D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.915081 1 C s 68 -12.934884 3 C s
97 12.933725 4 C s 155 -12.918027 6 C s
40 12.021148 2 C px 127 -12.006120 5 C px
44 -11.869746 2 C px 131 11.828375 5 C px
69 8.496130 3 C px 156 -8.473311 6 C px
Vector 83 Occ=0.000000D+00 E= 6.819449D-01
MO Center= -6.0D-03, 3.8D-03, 1.4D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.536615 1 C s 68 -7.531061 3 C s
97 -7.527141 4 C s 155 7.539185 6 C s
40 6.175636 2 C px 127 6.174765 5 C px
11 3.171257 1 C px 98 3.165098 4 C px
41 -3.083481 2 C py 128 -3.082497 5 C py
Vector 84 Occ=0.000000D+00 E= 6.874082D-01
MO Center= -5.0D-03, 3.4D-03, -2.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.454277 2 C px 131 -19.463557 5 C px
10 17.557559 1 C s 68 -17.568826 3 C s
97 17.564538 4 C s 155 -17.560646 6 C s
16 13.212774 1 C py 103 -13.206133 4 C py
45 -9.718351 2 C py 73 -9.670000 3 C px
Vector 85 Occ=0.000000D+00 E= 7.420476D-01
MO Center= -4.2D-03, 3.0D-03, 5.1D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.662499 1 C pz 71 -0.662893 3 C pz
100 0.662931 4 C pz 158 -0.662487 6 C pz
26 0.559864 1 C dxz 113 -0.559866 4 C dxz
86 -0.410297 3 C dyz 173 0.410165 6 C dyz
84 0.386508 3 C dxz 171 -0.386676 6 C dxz
Vector 86 Occ=0.000000D+00 E= 7.696303D-01
MO Center= -2.6D-03, 2.1D-03, 3.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.146948 2 C s 126 -18.147149 5 C s
10 -8.447750 1 C s 68 -8.431229 3 C s
97 8.432925 4 C s 155 8.446204 6 C s
73 4.390303 3 C px 160 4.376549 6 C px
16 4.020336 1 C py 103 4.034656 4 C py
Vector 87 Occ=0.000000D+00 E= 7.966219D-01
MO Center= -3.9D-03, 2.8D-03, -3.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.601119 2 C dyz 144 -0.601200 5 C dyz
42 -0.502010 2 C pz 129 -0.502341 5 C pz
184 -0.457745 7 H pz 194 -0.457852 8 H pz
204 -0.457675 9 H pz 214 -0.457888 10 H pz
13 0.392030 1 C pz 71 0.392156 3 C pz
Vector 88 Occ=0.000000D+00 E= 8.035772D-01
MO Center= -4.8D-03, 3.3D-03, 3.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.593923 2 C s 126 5.594099 5 C s
12 3.069936 1 C py 69 3.074505 3 C px
99 -3.071761 4 C py 156 -3.070518 6 C px
43 2.815190 2 C s 130 2.815265 5 C s
41 -2.166026 2 C py 128 2.159240 5 C py
Vector 89 Occ=0.000000D+00 E= 8.284933D-01
MO Center= -3.7D-03, 2.7D-03, 2.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.440249 1 C s 68 -9.449038 3 C s
97 -9.435966 4 C s 155 9.456947 6 C s
40 9.109429 2 C px 127 9.109459 5 C px
41 -4.546340 2 C py 128 -4.548775 5 C py
11 2.585487 1 C px 98 2.583286 4 C px
Vector 90 Occ=0.000000D+00 E= 8.448167D-01
MO Center= -4.2D-03, 2.9D-03, 2.7D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.972799 1 C s 68 -15.975654 3 C s
97 15.975539 4 C s 155 -15.971070 6 C s
40 10.233239 2 C px 127 -10.233993 5 C px
69 7.467370 3 C px 156 -7.465902 6 C px
12 -5.778335 1 C py 99 5.782105 4 C py
Vector 91 Occ=0.000000D+00 E= 9.405763D-01
MO Center= -4.9D-03, 3.2D-03, 3.7D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 7.126642 2 C px 127 -7.137933 5 C px
68 -4.432194 3 C s 97 4.425197 4 C s
10 4.369865 1 C s 155 -4.375581 6 C s
41 -3.570680 2 C py 128 3.547070 5 C py
44 2.254629 2 C px 131 -2.254536 5 C px
Vector 92 Occ=0.000000D+00 E= 9.486499D-01
MO Center= -1.2D-02, 6.8D-03, 6.0D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.016846 1 C s 97 -4.000494 4 C s
155 3.949947 6 C s 68 -3.929992 3 C s
40 2.924326 2 C px 127 2.923788 5 C px
16 2.207103 1 C py 73 -2.216712 3 C px
103 2.208567 4 C py 160 -2.213991 6 C px
Vector 93 Occ=0.000000D+00 E= 9.516391D-01
MO Center= -5.8D-03, 3.8D-03, -5.7D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.455636 1 C pz 71 1.452781 3 C pz
100 -1.453823 4 C pz 158 -1.455418 6 C pz
155 1.044703 6 C s 68 -1.035108 3 C s
42 -0.818421 2 C pz 129 0.820093 5 C pz
57 -0.744494 2 C dyz 144 -0.742535 5 C dyz
Vector 94 Occ=0.000000D+00 E= 9.587905D-01
MO Center= -4.1D-03, 2.9D-03, -3.8D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.852567 4 C s 68 1.842925 3 C s
10 1.782633 1 C s 155 1.778758 6 C s
99 1.768339 4 C py 12 -1.755678 1 C py
43 -1.588937 2 C s 130 -1.588945 5 C s
6 -1.547441 1 C s 64 -1.553180 3 C s
Vector 95 Occ=0.000000D+00 E= 9.669221D-01
MO Center= -5.6D-03, 3.5D-03, 6.5D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.219923 2 C pz 129 1.219898 5 C pz
26 -1.054624 1 C dxz 113 1.054629 4 C dxz
86 -0.821867 3 C dyz 173 0.823172 6 C dyz
13 -0.806445 1 C pz 71 -0.802844 3 C pz
100 -0.804212 4 C pz 158 -0.806587 6 C pz
Vector 96 Occ=0.000000D+00 E= 9.758418D-01
MO Center= -1.8D-03, 1.9D-03, 6.1D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 47.246985 2 C s 126 -47.246957 5 C s
10 -31.023356 1 C s 68 -31.042277 3 C s
97 31.050202 4 C s 155 31.015392 6 C s
12 15.369473 1 C py 99 15.384804 4 C py
69 14.793079 3 C px 156 14.780083 6 C px
Vector 97 Occ=0.000000D+00 E= 1.007800D+00
MO Center= 1.3D-03, 1.8D-04, -3.0D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.931887 2 C px 127 3.932695 5 C px
155 3.262508 6 C s 10 3.230745 1 C s
68 -3.246014 3 C s 97 -3.214926 4 C s
41 -1.969548 2 C py 128 -1.968838 5 C py
70 -1.693165 3 C py 157 -1.689102 6 C py
Vector 98 Occ=0.000000D+00 E= 1.021701D+00
MO Center= -4.2D-03, 2.9D-03, 7.7D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.751616 2 C s 126 -3.751542 5 C s
10 -2.448229 1 C s 97 2.438933 4 C s
68 -2.421225 3 C s 155 2.429912 6 C s
12 1.217959 1 C py 99 1.202094 4 C py
156 1.160218 6 C px 69 1.145340 3 C px
Vector 99 Occ=0.000000D+00 E= 1.046650D+00
MO Center= -2.9D-03, 2.4D-03, 3.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.121651 3 C dyz 173 -1.122342 6 C dyz
13 1.040769 1 C pz 71 -1.045854 3 C pz
100 1.045487 4 C pz 158 -1.041081 6 C pz
26 -0.968854 1 C dxz 113 0.967464 4 C dxz
28 -0.579262 1 C dyz 115 0.580072 4 C dyz
Vector 100 Occ=0.000000D+00 E= 1.082386D+00
MO Center= -4.2D-03, 3.0D-03, -5.4D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.281273 2 C pz 129 -2.281488 5 C pz
86 -1.072301 3 C dyz 173 -1.071079 6 C dyz
57 -1.052116 2 C dyz 144 -1.052711 5 C dyz
13 -0.988653 1 C pz 71 -0.987223 3 C pz
100 0.987518 4 C pz 158 0.988353 6 C pz
Vector 101 Occ=0.000000D+00 E= 1.090482D+00
MO Center= -2.6D-03, 2.2D-03, 2.2D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.880050 2 C s 130 7.880178 5 C s
14 -3.980401 1 C s 72 -3.985008 3 C s
101 -3.986007 4 C s 159 -3.979208 6 C s
39 2.826099 2 C s 126 2.824597 5 C s
69 2.386395 3 C px 156 -2.383610 6 C px
Vector 102 Occ=0.000000D+00 E= 1.125752D+00
MO Center= -3.3D-03, 2.5D-03, 2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.865813 2 C s 130 6.865788 5 C s
10 -4.154560 1 C s 68 -4.154332 3 C s
97 -4.153863 4 C s 155 -4.155788 6 C s
16 2.325762 1 C py 45 -2.322948 2 C py
103 -2.326272 4 C py 132 2.321527 5 C py
Vector 103 Occ=0.000000D+00 E= 1.183059D+00
MO Center= -5.0D-03, 3.4D-03, 2.5D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.858603 1 C s 68 11.870628 3 C s
97 -11.856834 4 C s 155 -11.872447 6 C s
69 -5.713127 3 C px 156 -5.715680 6 C px
12 -4.183715 1 C py 99 -4.182481 4 C py
11 3.938674 1 C px 98 3.936211 4 C px
Vector 104 Occ=0.000000D+00 E= 1.198073D+00
MO Center= -2.7D-03, 2.2D-03, 1.2D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.713920 1 C s 68 -12.714281 3 C s
97 -12.721560 4 C s 155 12.707377 6 C s
40 7.489068 2 C px 127 7.492367 5 C px
69 3.953788 3 C px 156 3.949339 6 C px
41 -3.742348 2 C py 128 -3.736625 5 C py
Vector 105 Occ=0.000000D+00 E= 1.224518D+00
MO Center= -1.0D-02, 6.0D-03, 1.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.265210 2 C s 126 -10.265300 5 C s
10 3.682062 1 C s 68 3.664920 3 C s
97 -3.670170 4 C s 155 -3.676724 6 C s
157 -3.327137 6 C py 70 -3.305453 3 C py
43 -3.149707 2 C s 130 3.149583 5 C s
Vector 106 Occ=0.000000D+00 E= 1.235788D+00
MO Center= 1.2D-03, 3.4D-04, 1.8D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.895058 1 C dyy 114 2.902325 4 C dyy
6 2.742436 1 C s 64 -2.746218 3 C s
93 2.748362 4 C s 151 -2.740079 6 C s
98 2.639755 4 C px 11 -2.618685 1 C px
70 2.485257 3 C py 157 -2.463603 6 C py
Vector 107 Occ=0.000000D+00 E= 1.248102D+00
MO Center= -5.2D-03, 3.5D-03, 4.0D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.143765 2 C s 126 5.143798 5 C s
43 4.490383 2 C s 130 4.490351 5 C s
16 2.879213 1 C py 103 -2.879195 4 C py
155 -2.769721 6 C s 10 -2.755817 1 C s
68 -2.752451 3 C s 97 -2.739057 4 C s
Vector 108 Occ=0.000000D+00 E= 1.261457D+00
MO Center= -3.6D-03, 2.5D-03, -1.2D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.242903 3 C dxz 171 -1.242475 6 C dxz
28 1.218259 1 C dyz 115 -1.219597 4 C dyz
57 -0.711588 2 C dyz 144 0.709258 5 C dyz
184 -0.663991 7 H pz 194 -0.664198 8 H pz
204 -0.664411 9 H pz 214 -0.664698 10 H pz
Vector 109 Occ=0.000000D+00 E= 1.266518D+00
MO Center= -3.9D-03, 2.9D-03, 4.3D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.504219 2 C dyz 144 1.504701 5 C dyz
26 -1.263142 1 C dxz 113 -1.263240 4 C dxz
86 -1.064803 3 C dyz 173 -1.062915 6 C dyz
55 0.748928 2 C dxz 142 0.750297 5 C dxz
84 0.685307 3 C dxz 171 0.685502 6 C dxz
Vector 110 Occ=0.000000D+00 E= 1.301399D+00
MO Center= -1.4D-02, 8.2D-03, 5.5D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.628723 2 C s 126 -6.631619 5 C s
11 -3.595257 1 C px 98 -3.531431 4 C px
43 -3.205769 2 C s 130 3.207848 5 C s
157 -3.161511 6 C py 70 -3.110940 3 C py
41 2.413856 2 C py 128 2.340376 5 C py
Vector 111 Occ=0.000000D+00 E= 1.301519D+00
MO Center= -4.8D-03, 2.7D-03, -4.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.956919 1 C dyz 115 -1.958125 4 C dyz
86 -1.476521 3 C dyz 173 1.475155 6 C dyz
84 -1.339536 3 C dxz 171 1.340096 6 C dxz
55 0.636740 2 C dxz 142 -0.636631 5 C dxz
184 -0.633396 7 H pz 194 0.633541 8 H pz
Vector 112 Occ=0.000000D+00 E= 1.302510D+00
MO Center= -1.8D-03, 1.9D-03, 1.4D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.657386 2 C px 127 3.644424 5 C px
155 2.623756 6 C s 10 2.606832 1 C s
68 -2.596274 3 C s 97 -2.568456 4 C s
11 2.356493 1 C px 98 2.347123 4 C px
83 1.892131 3 C dxy 170 -1.890572 6 C dxy
Vector 113 Occ=0.000000D+00 E= 1.310432D+00
MO Center= 6.7D-03, -2.4D-03, 4.5D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 17.744660 2 C px 127 -17.740612 5 C px
10 9.662654 1 C s 68 -9.635958 3 C s
97 9.641852 4 C s 155 -9.656103 6 C s
41 -8.849790 2 C py 128 8.856869 5 C py
11 8.107911 1 C px 98 -8.146810 4 C px
Vector 114 Occ=0.000000D+00 E= 1.342383D+00
MO Center= -4.3D-03, 3.0D-03, 4.2D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.743433 2 C dxz 142 2.744010 5 C dxz
84 1.598191 3 C dxz 171 1.599399 6 C dxz
26 1.441317 1 C dxz 113 1.440685 4 C dxz
57 -1.369032 2 C dyz 144 -1.368140 5 C dyz
28 -0.916792 1 C dyz 115 -0.915488 4 C dyz
Vector 115 Occ=0.000000D+00 E= 1.350674D+00
MO Center= -5.6D-03, 3.6D-03, 3.4D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.470678 2 C s 130 -16.470841 5 C s
39 16.033466 2 C s 126 16.033358 5 C s
10 -9.420420 1 C s 68 -9.416268 3 C s
97 -9.414193 4 C s 155 -9.421951 6 C s
14 7.463708 1 C s 72 7.471688 3 C s
Vector 116 Occ=0.000000D+00 E= 1.362046D+00
MO Center= -4.0D-03, 2.9D-03, 3.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 27.826970 1 C s 68 -27.826956 3 C s
97 27.826155 4 C s 155 -27.827522 6 C s
40 14.388813 2 C px 127 -14.385277 5 C px
69 9.787333 3 C px 156 -9.791341 6 C px
12 -8.275126 1 C py 99 8.272529 4 C py
Vector 117 Occ=0.000000D+00 E= 1.435650D+00
MO Center= -5.4D-03, 3.5D-03, 1.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.021229 2 C s 126 9.019998 5 C s
69 2.523024 3 C px 156 -2.525753 6 C px
177 -1.976897 7 H s 187 -1.976731 8 H s
197 -1.977274 9 H s 207 -1.976283 10 H s
11 -1.921760 1 C px 98 1.918234 4 C px
Vector 118 Occ=0.000000D+00 E= 1.461868D+00
MO Center= -4.1D-03, 2.9D-03, 1.7D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.233800 2 C s 126 -13.233661 5 C s
12 5.608072 1 C py 99 5.614110 4 C py
69 4.875325 3 C px 156 4.871741 6 C px
41 -3.737348 2 C py 128 -3.739575 5 C py
177 -3.538133 7 H s 187 -3.538793 8 H s
Vector 119 Occ=0.000000D+00 E= 1.482024D+00
MO Center= -4.2D-03, 3.0D-03, -5.7D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 36.111702 2 C s 126 -36.112030 5 C s
10 -22.995681 1 C s 68 -23.008502 3 C s
97 23.010488 4 C s 155 22.993537 6 C s
69 6.865836 3 C px 156 6.867136 6 C px
12 6.718081 1 C py 99 6.720464 4 C py
Vector 120 Occ=0.000000D+00 E= 1.496727D+00
MO Center= -4.3D-03, 3.0D-03, 8.4D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.469766 1 C dyz 115 2.468172 4 C dyz
84 2.195646 3 C dxz 171 2.197638 6 C dxz
46 -1.845823 2 C pz 133 1.845833 5 C pz
42 1.643241 2 C pz 129 -1.643349 5 C pz
57 -1.472728 2 C dyz 144 -1.474705 5 C dyz
Vector 121 Occ=0.000000D+00 E= 1.528523D+00
MO Center= -5.1D-03, 3.2D-03, 1.9D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.766546 1 C s 68 -3.760685 3 C s
97 -3.762771 4 C s 155 3.764487 6 C s
177 -2.514588 7 H s 187 2.513008 8 H s
197 2.514039 9 H s 207 -2.514466 10 H s
16 1.809970 1 C py 103 1.807999 4 C py
Vector 122 Occ=0.000000D+00 E= 1.539568D+00
MO Center= -4.5D-03, 3.1D-03, 1.8D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.455489 2 C px 127 6.455788 5 C px
10 5.122928 1 C s 97 -5.130101 4 C s
68 -5.067025 3 C s 155 5.060174 6 C s
41 -3.199220 2 C py 128 -3.197519 5 C py
176 -2.759665 7 H s 186 2.748114 8 H s
Vector 123 Occ=0.000000D+00 E= 1.543488D+00
MO Center= -1.4D-02, 7.7D-03, 3.2D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.692012 2 C s 126 -11.692402 5 C s
10 -10.466042 1 C s 68 -10.480379 3 C s
155 10.504297 6 C s 97 10.442865 4 C s
41 -5.865622 2 C py 128 -5.830931 5 C py
99 4.901866 4 C py 12 4.852471 1 C py
Vector 124 Occ=0.000000D+00 E= 1.548741D+00
MO Center= -2.7D-03, 2.3D-03, 3.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.324034 2 C dxz 142 -3.325758 5 C dxz
84 2.479966 3 C dxz 171 -2.475359 6 C dxz
26 2.002530 1 C dxz 113 -2.004395 4 C dxz
57 -1.660673 2 C dyz 144 1.657689 5 C dyz
28 -1.590640 1 C dyz 115 1.595777 4 C dyz
Vector 125 Occ=0.000000D+00 E= 1.551521D+00
MO Center= 6.0D-03, -2.0D-03, -3.4D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.533453 2 C px 131 -14.520185 5 C px
16 9.872602 1 C py 103 -9.912830 4 C py
45 -7.235363 2 C py 132 7.261619 5 C py
74 -7.180381 3 C py 161 7.129798 6 C py
73 -7.005463 3 C px 160 6.992626 6 C px
Vector 126 Occ=0.000000D+00 E= 1.632627D+00
MO Center= -4.7D-02, 2.4D-02, 1.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.818993 2 C s 126 -18.819818 5 C s
68 -11.405069 3 C s 97 11.408347 4 C s
10 -11.344013 1 C s 155 11.342796 6 C s
12 5.438973 1 C py 99 5.421654 4 C py
69 5.383125 3 C px 156 5.383632 6 C px
Vector 127 Occ=0.000000D+00 E= 1.645928D+00
MO Center= -3.7D-03, 3.0D-03, 1.1D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.586222 2 C s 130 11.584928 5 C s
14 -3.761705 1 C s 101 -3.769591 4 C s
72 -3.749664 3 C s 159 -3.743854 6 C s
10 3.442616 1 C s 97 3.433618 4 C s
68 3.391678 3 C s 155 3.385747 6 C s
Vector 128 Occ=0.000000D+00 E= 1.647533D+00
MO Center= 3.9D-02, -1.9D-02, 6.0D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.418045 3 C dxy 170 3.327837 6 C dxy
40 -3.061207 2 C px 127 3.015029 5 C px
44 -2.131565 2 C px 131 2.114002 5 C px
155 2.088632 6 C s 10 -2.001717 1 C s
68 1.789264 3 C s 114 -1.772970 4 C dyy
Vector 129 Occ=0.000000D+00 E= 1.801475D+00
MO Center= -3.6D-03, 2.7D-03, 1.0D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.079235 7 H s 186 -3.082158 8 H s
196 -3.082370 9 H s 206 -3.078700 10 H s
27 2.878673 1 C dyy 114 2.880420 4 C dyy
82 2.391500 3 C dxx 169 2.390755 6 C dxx
43 -2.218104 2 C s 130 -2.218161 5 C s
Vector 130 Occ=0.000000D+00 E= 1.827299D+00
MO Center= -3.8D-03, 2.9D-03, 2.6D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.679215 1 C dxy 112 3.679271 4 C dxy
176 -3.611519 7 H s 186 3.612824 8 H s
196 3.612779 9 H s 206 -3.611518 10 H s
10 3.357600 1 C s 68 -3.353713 3 C s
97 -3.358127 4 C s 155 3.355668 6 C s
Vector 131 Occ=0.000000D+00 E= 1.880020D+00
MO Center= -4.4D-03, 2.9D-03, 2.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.832626 1 C s 68 -7.838498 3 C s
97 7.837799 4 C s 155 -7.831765 6 C s
40 7.561834 2 C px 127 -7.563604 5 C px
69 4.499631 3 C px 156 -4.495826 6 C px
41 -3.776715 2 C py 128 3.771180 5 C py
Vector 132 Occ=0.000000D+00 E= 2.072599D+00
MO Center= -3.7D-03, 2.8D-03, 3.6D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.099305 2 C dxx 140 4.099936 5 C dxx
54 -3.675590 2 C dxy 141 -3.674439 5 C dxy
43 3.525659 2 C s 130 3.525706 5 C s
6 -2.489829 1 C s 64 -2.488001 3 C s
93 -2.488010 4 C s 151 -2.489563 6 C s
Vector 133 Occ=0.000000D+00 E= 2.227096D+00
MO Center= -8.9D-03, 5.3D-03, 3.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.910024 1 C s 151 -6.909968 6 C s
64 6.854733 3 C s 93 -6.854914 4 C s
27 6.678006 1 C dyy 169 -6.700472 6 C dxx
82 6.611805 3 C dxx 114 -6.594505 4 C dyy
176 -5.840164 7 H s 206 5.840269 10 H s
Vector 134 Occ=0.000000D+00 E= 2.266217D+00
MO Center= 3.1D-04, 7.2D-04, 8.3D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 11.038060 8 H s 196 -11.037892 9 H s
82 -10.962260 3 C dxx 176 -10.980404 7 H s
206 10.980417 10 H s 169 -10.897505 6 C dxx
114 10.427348 4 C dyy 27 10.363346 1 C dyy
25 -7.495835 1 C dxy 112 -7.525402 4 C dxy
Vector 135 Occ=0.000000D+00 E= 2.518773D+00
MO Center= -3.3D-03, 2.5D-03, 2.4D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.287239 2 C s 126 -15.287083 5 C s
10 -10.249883 1 C s 68 -10.271536 3 C s
97 10.272104 4 C s 155 10.249152 6 C s
176 -7.151358 7 H s 186 -7.175096 8 H s
196 7.174899 9 H s 206 7.151205 10 H s
Vector 136 Occ=0.000000D+00 E= 2.623213D+00
MO Center= -4.1D-03, 2.9D-03, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.640757 2 C pz 125 0.640717 5 C pz
9 0.617776 1 C pz 67 0.618011 3 C pz
96 0.618021 4 C pz 154 0.617819 6 C pz
34 -0.547637 2 C pz 121 -0.547653 5 C pz
5 -0.528841 1 C pz 63 -0.529064 3 C pz
Vector 137 Occ=0.000000D+00 E= 2.713469D+00
MO Center= -5.3D-03, 3.5D-03, 2.2D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.009534 7 H s 186 -2.005672 8 H s
196 -2.008765 9 H s 206 2.006953 10 H s
10 1.570829 1 C s 68 -1.571291 3 C s
97 -1.569174 4 C s 155 1.574071 6 C s
69 1.406742 3 C px 156 1.408455 6 C px
Vector 138 Occ=0.000000D+00 E= 2.715262D+00
MO Center= -4.3D-03, 3.0D-03, 2.3D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.654429 2 C pz 125 -0.654222 5 C pz
9 0.613431 1 C pz 67 0.612919 3 C pz
96 -0.612586 4 C pz 154 -0.613346 6 C pz
186 -0.592062 8 H s 206 0.591161 10 H s
176 0.583051 7 H s 196 -0.583487 9 H s
Vector 139 Occ=0.000000D+00 E= 2.746835D+00
MO Center= -2.6D-03, 2.1D-03, 2.8D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.986336 2 C pz 125 0.986382 5 C pz
34 -0.743608 2 C pz 121 -0.743631 5 C pz
42 -0.514155 2 C pz 129 -0.514055 5 C pz
9 -0.495294 1 C pz 67 -0.496789 3 C pz
96 -0.496793 4 C pz 154 -0.495253 6 C pz
Vector 140 Occ=0.000000D+00 E= 2.801828D+00
MO Center= -5.7D-03, 3.7D-03, 1.6D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.857257 1 C pz 67 -0.856047 3 C pz
96 -0.856083 4 C pz 154 0.857250 6 C pz
5 -0.629470 1 C pz 63 0.628640 3 C pz
92 0.628655 4 C pz 150 -0.629449 6 C pz
55 0.620044 2 C dxz 142 0.620439 5 C dxz
Vector 141 Occ=0.000000D+00 E= 2.807332D+00
MO Center= -2.9D-03, 2.3D-03, 2.2D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.925933 2 C s 126 1.926373 5 C s
43 -1.701539 2 C s 130 -1.701485 5 C s
176 -1.696266 7 H s 186 -1.699487 8 H s
196 -1.699507 9 H s 206 -1.696711 10 H s
54 -1.277200 2 C dxy 141 -1.276780 5 C dxy
Vector 142 Occ=0.000000D+00 E= 2.992038D+00
MO Center= -1.1D-02, 6.5D-03, 1.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.569141 1 C s 155 1.568582 6 C s
68 -1.536985 3 C s 97 -1.537520 4 C s
83 -0.997361 3 C dxy 170 0.993802 6 C dxy
25 0.890456 1 C dxy 112 -0.890251 4 C dxy
24 -0.697001 1 C dxx 111 0.692991 4 C dxx
Vector 143 Occ=0.000000D+00 E= 3.015129D+00
MO Center= 2.9D-03, -5.5D-04, 1.1D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.084002 2 C s 126 6.083702 5 C s
10 -2.841387 1 C s 68 -2.853182 3 C s
97 -2.853471 4 C s 155 -2.840605 6 C s
12 2.495862 1 C py 69 2.505966 3 C px
99 -2.501927 4 C py 156 -2.502767 6 C px
Vector 144 Occ=0.000000D+00 E= 3.117303D+00
MO Center= -4.4D-03, 3.1D-03, 2.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.676955 2 C dxz 142 -1.677070 5 C dxz
84 1.181121 3 C dxz 171 -1.180573 6 C dxz
9 1.128658 1 C pz 67 -1.128038 3 C pz
96 1.128118 4 C pz 154 -1.128821 6 C pz
28 -0.960695 1 C dyz 115 0.961829 4 C dyz
Vector 145 Occ=0.000000D+00 E= 3.123511D+00
MO Center= -4.4D-04, 1.1D-03, 1.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.830767 3 C dxz 165 0.828543 6 C dxz
109 -0.733225 4 C dyz 22 -0.728889 1 C dyz
55 0.560524 2 C dxz 142 0.559790 5 C dxz
39 -0.516061 2 C s 126 0.515544 5 C s
49 -0.451118 2 C dxz 136 -0.452751 5 C dxz
Vector 146 Occ=0.000000D+00 E= 3.140593D+00
MO Center= -4.9D-03, 3.3D-03, 1.3D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.131211 2 C s 130 4.131313 5 C s
54 1.803894 2 C dxy 141 1.801645 5 C dxy
14 -1.714777 1 C s 72 -1.713583 3 C s
101 -1.717309 4 C s 159 -1.710791 6 C s
176 -1.586803 7 H s 186 -1.583899 8 H s
Vector 147 Occ=0.000000D+00 E= 3.157094D+00
MO Center= -3.9D-03, 2.8D-03, 1.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.263080 2 C pz 125 -1.263059 5 C pz
28 0.871303 1 C dyz 115 0.872492 4 C dyz
84 0.849309 3 C dxz 171 0.848868 6 C dxz
34 -0.768026 2 C pz 121 0.768016 5 C pz
9 -0.659078 1 C pz 67 -0.659534 3 C pz
Vector 148 Occ=0.000000D+00 E= 3.159032D+00
MO Center= 2.1D-03, -2.0D-04, 3.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.934361 7 H s 186 1.931906 8 H s
196 1.932834 9 H s 206 1.933798 10 H s
35 1.584062 2 C s 122 1.584166 5 C s
53 1.525833 2 C dxx 140 1.528143 5 C dxx
43 1.461036 2 C s 130 1.461074 5 C s
Vector 149 Occ=0.000000D+00 E= 3.183855D+00
MO Center= 7.4D-03, -2.8D-03, 1.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -0.707447 4 C dyz 22 0.701114 1 C dyz
80 0.692794 3 C dyz 138 -0.688574 5 C dyz
51 0.684555 2 C dyz 167 -0.676828 6 C dyz
115 0.461317 4 C dyz 28 -0.453996 1 C dyz
165 -0.368284 6 C dxz 78 0.364084 3 C dxz
Vector 150 Occ=0.000000D+00 E= 3.206047D+00
MO Center= -1.0D-02, 6.0D-03, 1.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.209336 1 C s 68 -1.209782 3 C s
97 -1.210358 4 C s 155 1.208255 6 C s
36 0.947522 2 C px 123 0.944603 5 C px
69 0.811804 3 C px 156 0.805657 6 C px
127 0.778284 5 C px 40 0.773831 2 C px
Vector 151 Occ=0.000000D+00 E= 3.212240D+00
MO Center= -1.9D-02, 1.0D-02, 2.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.916582 6 C dyz 80 -0.905240 3 C dyz
55 0.850782 2 C dxz 142 0.853224 5 C dxz
20 0.737081 1 C dxz 107 0.731555 4 C dxz
22 0.544818 1 C dyz 109 0.533253 4 C dyz
28 -0.482752 1 C dyz 39 0.477755 2 C s
Vector 152 Occ=0.000000D+00 E= 3.226722D+00
MO Center= -1.7D-02, 9.4D-03, 6.1D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.907916 1 C s 155 -3.907512 6 C s
68 -3.776008 3 C s 97 3.775722 4 C s
176 3.100603 7 H s 206 -3.100708 10 H s
186 -3.046106 8 H s 196 3.045940 9 H s
12 -2.954841 1 C py 99 2.882526 4 C py
Vector 153 Occ=0.000000D+00 E= 3.254137D+00
MO Center= 7.8D-03, -3.0D-03, 2.2D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 26.156523 2 C s 126 -26.156198 5 C s
10 -14.566791 1 C s 68 -14.630242 3 C s
97 14.629550 4 C s 155 14.567252 6 C s
69 8.253237 3 C px 156 8.215762 6 C px
12 7.982739 1 C py 99 8.018362 4 C py
Vector 154 Occ=0.000000D+00 E= 3.262490D+00
MO Center= -4.9D-03, 3.3D-03, 3.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.781991 1 C dxz 107 -0.780642 4 C dxz
84 -0.710299 3 C dxz 171 0.708709 6 C dxz
49 -0.698448 2 C dxz 136 0.698709 5 C dxz
78 0.651282 3 C dxz 165 -0.651884 6 C dxz
55 0.621293 2 C dxz 142 -0.621096 5 C dxz
Vector 155 Occ=0.000000D+00 E= 3.339344D+00
MO Center= -1.2D-02, 6.8D-03, 2.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.654602 1 C s 64 1.649263 3 C s
93 1.649404 4 C s 151 1.655065 6 C s
53 -1.175715 2 C dxx 140 -1.178372 5 C dxx
10 -1.051976 1 C s 155 -1.053254 6 C s
68 -1.037284 3 C s 97 -1.039148 4 C s
Vector 156 Occ=0.000000D+00 E= 3.379157D+00
MO Center= -7.1D-04, 1.3D-03, 1.7D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.968773 2 C px 127 3.968484 5 C px
10 3.818380 1 C s 68 -3.823493 3 C s
97 -3.816839 4 C s 155 3.827728 6 C s
41 -1.979409 2 C py 128 -1.981153 5 C py
11 1.750921 1 C px 98 1.750604 4 C px
Vector 157 Occ=0.000000D+00 E= 3.384997D+00
MO Center= -5.5D-03, 3.6D-03, -4.5D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.097504 2 C dyz 138 1.098118 5 C dyz
57 -0.867052 2 C dyz 144 -0.867443 5 C dyz
49 0.548227 2 C dxz 136 0.547263 5 C dxz
28 -0.515551 1 C dyz 84 -0.512867 3 C dxz
115 -0.512701 4 C dyz 171 -0.515189 6 C dxz
Vector 158 Occ=0.000000D+00 E= 3.397031D+00
MO Center= -6.9D-03, 4.5D-03, 4.6D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.390010 1 C s 68 10.350521 3 C s
97 -10.367254 4 C s 155 -10.373040 6 C s
39 -7.138312 2 C s 126 7.138305 5 C s
12 -4.840460 1 C py 99 -4.831311 4 C py
69 -4.246297 3 C px 156 -4.257643 6 C px
Vector 159 Occ=0.000000D+00 E= 3.397607D+00
MO Center= 2.5D-03, -3.5D-04, 2.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.791071 3 C s 155 3.783087 6 C s
10 3.736823 1 C s 97 -3.744170 4 C s
40 3.266864 2 C px 127 3.267438 5 C px
41 -1.633332 2 C py 128 -1.632020 5 C py
69 1.539402 3 C px 156 1.537658 6 C px
Vector 160 Occ=0.000000D+00 E= 3.406440D+00
MO Center= -3.9D-03, 2.8D-03, 2.0D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.312987 1 C s 68 -6.320876 3 C s
97 6.320750 4 C s 155 -6.312971 6 C s
12 -3.121289 1 C py 69 3.116562 3 C px
99 3.125576 4 C py 156 -3.114735 6 C px
40 2.727732 2 C px 127 -2.728345 5 C px
Vector 161 Occ=0.000000D+00 E= 3.416563D+00
MO Center= -3.9D-03, 2.8D-03, 1.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.830152 1 C dxz 107 -0.830258 4 C dxz
51 -0.700026 2 C dyz 80 0.699364 3 C dyz
138 0.701165 5 C dyz 167 -0.700052 6 C dyz
42 0.554511 2 C pz 129 0.554398 5 C pz
26 -0.539428 1 C dxz 113 0.541242 4 C dxz
Vector 162 Occ=0.000000D+00 E= 3.455744D+00
MO Center= -2.7D-03, 2.2D-03, 2.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.812030 2 C dyz 84 0.812366 3 C dxz
138 -0.810787 5 C dyz 171 -0.811867 6 C dxz
78 -0.732087 3 C dxz 165 0.731584 6 C dxz
28 0.691538 1 C dyz 115 -0.691474 4 C dyz
57 -0.644138 2 C dyz 144 0.642331 5 C dyz
Vector 163 Occ=0.000000D+00 E= 3.477584D+00
MO Center= -3.8D-03, 2.8D-03, 3.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.822319 1 C s 68 -6.848920 3 C s
97 6.848294 4 C s 155 -6.822482 6 C s
12 -3.846494 1 C py 99 3.855515 4 C py
69 3.669543 3 C px 156 -3.661509 6 C px
40 3.338756 2 C px 127 -3.340205 5 C px
Vector 164 Occ=0.000000D+00 E= 3.496625D+00
MO Center= -3.1D-01, 1.5D-01, -2.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.013246 1 C dyz 167 0.981964 6 C dyz
173 -0.985777 6 C dyz 22 0.954880 1 C dyz
115 0.898700 4 C dyz 109 -0.818622 4 C dyz
84 0.675760 3 C dxz 78 -0.607968 3 C dxz
86 0.596779 3 C dyz 80 -0.553734 3 C dyz
Vector 165 Occ=0.000000D+00 E= 3.497660D+00
MO Center= 3.0D-01, -1.5D-01, 3.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.104543 3 C dyz 86 -1.023130 3 C dyz
107 1.007334 4 C dxz 113 -0.931664 4 C dxz
20 0.870300 1 C dxz 26 -0.804403 1 C dxz
167 0.748861 6 C dyz 173 -0.656789 6 C dyz
109 0.498530 4 C dyz 115 -0.463551 4 C dyz
Vector 166 Occ=0.000000D+00 E= 3.524808D+00
MO Center= -7.0D-03, 4.4D-03, 3.0D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.587422 2 C s 126 -14.587681 5 C s
10 -12.221157 1 C s 68 -12.164729 3 C s
97 12.165243 4 C s 155 12.221088 6 C s
12 4.637949 1 C py 99 4.637760 4 C py
69 4.560624 3 C px 156 4.582778 6 C px
Vector 167 Occ=0.000000D+00 E= 3.555908D+00
MO Center= -1.4D-03, 1.6D-03, 5.4D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.469991 5 C px 40 5.442679 2 C px
25 -4.528980 1 C dxy 68 -4.516307 3 C s
97 4.515646 4 C s 112 -4.532053 4 C dxy
169 -4.398344 6 C dxx 82 -4.369637 3 C dxx
10 4.342732 1 C s 155 -4.343463 6 C s
Vector 168 Occ=0.000000D+00 E= 3.573504D+00
MO Center= -5.2D-03, 3.5D-03, 2.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.053772 2 C s 126 4.050661 5 C s
43 -2.472129 2 C s 130 -2.472266 5 C s
10 -1.907565 1 C s 68 -1.905465 3 C s
97 -1.905065 4 C s 155 -1.903526 6 C s
35 -1.644976 2 C s 122 -1.644792 5 C s
Vector 169 Occ=0.000000D+00 E= 3.613013D+00
MO Center= -1.1D-03, 1.4D-03, 1.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.477349 1 C dyz 115 1.480371 4 C dyz
84 1.449066 3 C dxz 171 1.444550 6 C dxz
42 1.370168 2 C pz 129 -1.370143 5 C pz
57 -1.006389 2 C dyz 144 -1.002857 5 C dyz
13 -0.941460 1 C pz 71 -0.944339 3 C pz
Vector 170 Occ=0.000000D+00 E= 3.625815D+00
MO Center= -5.8D-03, 3.8D-03, 3.3D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.470429 2 C dxz 142 1.470624 5 C dxz
49 -1.176849 2 C dxz 136 -1.176998 5 C dxz
57 -0.734878 2 C dyz 144 -0.734022 5 C dyz
26 0.626664 1 C dxz 113 0.624670 4 C dxz
51 0.587950 2 C dyz 138 0.587439 5 C dyz
Vector 171 Occ=0.000000D+00 E= 3.656415D+00
MO Center= -3.6D-03, 2.6D-03, 2.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.793202 2 C s 126 -6.793687 5 C s
27 -3.829988 1 C dyy 114 3.838170 4 C dyy
82 -3.379162 3 C dxx 6 -3.356023 1 C s
64 -3.364984 3 C s 93 3.365181 4 C s
151 3.356085 6 C s 169 3.371192 6 C dxx
Vector 172 Occ=0.000000D+00 E= 3.686790D+00
MO Center= -5.8D-03, 3.8D-03, 3.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.001567 2 C dxz 142 -2.000192 5 C dxz
49 -1.151396 2 C dxz 136 1.150642 5 C dxz
57 -0.997155 2 C dyz 144 0.999758 5 C dyz
26 0.985277 1 C dxz 113 -0.983986 4 C dxz
171 -0.896444 6 C dxz 84 0.891073 3 C dxz
Vector 173 Occ=0.000000D+00 E= 3.704437D+00
MO Center= -3.8D-03, 3.1D-03, 2.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.366740 2 C s 130 5.367137 5 C s
53 4.063011 2 C dxx 140 4.063313 5 C dxx
54 -3.605505 2 C dxy 141 -3.604241 5 C dxy
6 -2.857102 1 C s 64 -2.852698 3 C s
93 -2.851467 4 C s 151 -2.854899 6 C s
Vector 174 Occ=0.000000D+00 E= 3.714059D+00
MO Center= 6.1D-04, 2.7D-04, 2.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.427147 2 C s 126 -11.425941 5 C s
10 -7.452464 1 C s 68 -7.476023 3 C s
97 7.478006 4 C s 155 7.450976 6 C s
82 5.743428 3 C dxx 169 -5.707050 6 C dxx
186 -5.269290 8 H s 196 5.272555 9 H s
Vector 175 Occ=0.000000D+00 E= 3.734169D+00
MO Center= -4.6D-03, 3.3D-03, 1.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.991877 1 C dxy 112 -1.992450 4 C dxy
186 -1.860867 8 H s 82 1.849696 3 C dxx
206 1.853930 10 H s 169 -1.843013 6 C dxx
176 1.848486 7 H s 196 -1.851302 9 H s
54 1.735692 2 C dxy 141 -1.732407 5 C dxy
Vector 176 Occ=0.000000D+00 E= 3.757113D+00
MO Center= -6.2D-03, 3.8D-03, 2.9D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.053697 1 C s 68 -8.030971 3 C s
97 8.031271 4 C s 155 -8.054685 6 C s
27 -5.447835 1 C dyy 114 -5.428208 4 C dyy
82 5.372469 3 C dxx 169 5.398149 6 C dxx
176 4.737734 7 H s 186 -4.717083 8 H s
Vector 177 Occ=0.000000D+00 E= 3.895925D+00
MO Center= -5.1D-03, 3.4D-03, 1.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.275083 2 C s 126 -6.274897 5 C s
54 -4.946556 2 C dxy 141 4.944704 5 C dxy
83 4.465826 3 C dxy 170 -4.469657 6 C dxy
53 4.368981 2 C dxx 140 -4.370194 5 C dxx
176 -3.808255 7 H s 186 -3.801952 8 H s
Vector 178 Occ=0.000000D+00 E= 3.945565D+00
MO Center= -5.3D-03, 3.3D-03, 2.5D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.639817 2 C s 126 -0.639764 5 C s
181 -0.570973 7 H pz 191 0.570189 8 H pz
201 0.570671 9 H pz 211 -0.570658 10 H pz
84 0.467189 3 C dxz 171 0.469367 6 C dxz
184 0.463876 7 H pz 194 -0.463571 8 H pz
Vector 179 Occ=0.000000D+00 E= 3.963990D+00
MO Center= -6.1D-03, 4.0D-03, 1.1D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -5.510910 7 H s 186 5.516101 8 H s
196 -5.517032 9 H s 206 5.509734 10 H s
27 5.462208 1 C dyy 114 5.469031 4 C dyy
82 -4.799443 3 C dxx 169 -4.793848 6 C dxx
6 3.761542 1 C s 64 -3.765109 3 C s
Vector 180 Occ=0.000000D+00 E= 3.967833D+00
MO Center= -9.8D-04, 1.2D-03, 2.9D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.575830 7 H pz 191 0.575685 8 H pz
201 0.576982 9 H pz 211 0.574691 10 H pz
184 -0.507166 7 H pz 194 -0.506091 8 H pz
204 -0.507103 9 H pz 214 -0.505987 10 H pz
115 -0.484044 4 C dyz 22 -0.478283 1 C dyz
Vector 181 Occ=0.000000D+00 E= 3.984377D+00
MO Center= -1.8D-02, 1.0D-02, 3.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.610903 3 C dxz 171 -0.613234 6 C dxz
181 -0.581618 7 H pz 211 0.582976 10 H pz
191 0.578244 8 H pz 201 -0.576768 9 H pz
28 -0.549387 1 C dyz 115 0.547680 4 C dyz
184 0.539744 7 H pz 214 -0.540956 10 H pz
Vector 182 Occ=0.000000D+00 E= 3.985257D+00
MO Center= -4.3D-03, 3.0D-03, 2.7D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.349793 1 C s 68 -4.345838 3 C s
97 -4.347335 4 C s 155 4.347802 6 C s
40 2.683487 2 C px 127 2.683588 5 C px
41 -1.339193 2 C py 128 -1.338855 5 C py
11 1.287916 1 C px 98 1.287683 4 C px
Vector 183 Occ=0.000000D+00 E= 4.009661D+00
MO Center= 9.6D-03, -3.7D-03, 3.5D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.612714 8 H pz 201 -0.612229 9 H pz
181 0.608017 7 H pz 211 -0.608330 10 H pz
194 -0.566849 8 H pz 204 0.566443 9 H pz
184 -0.562482 7 H pz 214 0.562701 10 H pz
13 0.433655 1 C pz 71 0.435365 3 C pz
Vector 184 Occ=0.000000D+00 E= 4.027879D+00
MO Center= -2.1D-02, 1.1D-02, 9.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.672812 7 H s 206 3.674190 10 H s
186 3.610543 8 H s 196 3.608914 9 H s
27 -2.858942 1 C dyy 114 -2.822897 4 C dyy
169 -2.836741 6 C dxx 82 -2.804502 3 C dxx
39 -2.697782 2 C s 126 -2.697378 5 C s
Vector 185 Occ=0.000000D+00 E= 4.040326D+00
MO Center= 1.2D-02, -5.2D-03, 2.0D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -2.752634 8 H s 196 -2.752868 9 H s
176 2.659066 7 H s 206 2.659077 10 H s
65 1.567780 3 C px 152 1.528372 6 C px
114 1.520296 4 C dyy 95 -1.506022 4 C py
8 -1.464453 1 C py 27 -1.449055 1 C dyy
Vector 186 Occ=0.000000D+00 E= 4.089994D+00
MO Center= -3.2D-03, 2.4D-03, 2.9D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.522103 1 C s 68 2.521677 3 C s
97 2.525180 4 C s 155 2.518807 6 C s
39 -2.142367 2 C s 126 -2.142762 5 C s
43 2.058285 2 C s 130 2.058320 5 C s
53 1.582903 2 C dxx 140 1.582514 5 C dxx
Vector 187 Occ=0.000000D+00 E= 4.184754D+00
MO Center= -6.3D-03, 4.1D-03, 2.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.884829 3 C py 157 1.887519 6 C py
11 1.406417 1 C px 98 1.401221 4 C px
54 -1.377746 2 C dxy 141 1.376252 5 C dxy
68 -1.296975 3 C s 97 1.298124 4 C s
10 -1.278444 1 C s 155 1.277377 6 C s
Vector 188 Occ=0.000000D+00 E= 4.196611D+00
MO Center= -1.0D-02, 6.0D-03, 2.1D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.163478 2 C px 127 -9.162623 5 C px
10 8.381934 1 C s 155 -8.382454 6 C s
68 -8.334634 3 C s 97 8.333687 4 C s
11 4.753189 1 C px 98 -4.743205 4 C px
41 -4.571774 2 C py 128 4.573374 5 C py
Vector 189 Occ=0.000000D+00 E= 4.210209D+00
MO Center= 2.8D-03, -4.9D-04, 3.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.204287 2 C s 126 -7.204055 5 C s
82 5.400225 3 C dxx 169 -5.354145 6 C dxx
186 -5.286005 8 H s 196 5.285853 9 H s
176 -5.239110 7 H s 206 5.239162 10 H s
114 -5.182879 4 C dyy 27 5.138064 1 C dyy
Vector 190 Occ=0.000000D+00 E= 4.255271D+00
MO Center= -3.1D-03, 2.5D-03, 2.0D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.841842 3 C dxx 169 1.839821 6 C dxx
36 1.733004 2 C px 123 1.733398 5 C px
176 -1.469714 7 H s 186 1.471149 8 H s
196 1.471280 9 H s 206 -1.469441 10 H s
27 1.441152 1 C dyy 114 -1.442389 4 C dyy
Vector 191 Occ=0.000000D+00 E= 4.448459D+00
MO Center= -1.9D-02, 1.0D-02, 2.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.126526 2 C s 126 -5.126672 5 C s
10 -3.536400 1 C s 155 3.536375 6 C s
68 -3.485548 3 C s 97 3.485750 4 C s
176 2.172384 7 H s 206 -2.172222 10 H s
186 2.149735 8 H s 196 -2.149680 9 H s
Vector 192 Occ=0.000000D+00 E= 4.501044D+00
MO Center= 1.2D-02, -5.0D-03, 1.9D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.451060 2 C px 131 -3.458111 5 C px
68 -3.082102 3 C s 97 3.081998 4 C s
10 3.041668 1 C s 155 -3.041621 6 C s
16 2.100066 1 C py 103 -2.098831 4 C py
95 -1.864027 4 C py 186 1.860135 8 H s
Vector 193 Occ=0.000000D+00 E= 4.631791D+00
MO Center= -4.7D-03, 3.2D-03, 2.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.350397 2 C s 130 4.350366 5 C s
10 1.988145 1 C s 68 1.988414 3 C s
97 1.988181 4 C s 155 1.988451 6 C s
39 -1.793004 2 C s 126 -1.793071 5 C s
176 -1.774342 7 H s 186 -1.775902 8 H s
Vector 194 Occ=0.000000D+00 E= 4.830579D+00
MO Center= -7.9D-03, 4.8D-03, 1.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.374026 2 C px 131 -3.375212 5 C px
36 -2.903182 2 C px 123 2.905832 5 C px
82 2.709683 3 C dxx 169 2.690220 6 C dxx
25 2.606617 1 C dxy 112 2.617503 4 C dxy
16 2.219660 1 C py 103 -2.217110 4 C py
Vector 195 Occ=0.000000D+00 E= 4.910909D+00
MO Center= -5.7D-03, 3.6D-03, 2.7D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.721127 1 C s 68 -2.721768 3 C s
97 -2.721712 4 C s 155 2.721365 6 C s
40 2.493794 2 C px 127 2.494518 5 C px
41 -1.244825 2 C py 128 -1.244461 5 C py
82 -1.234228 3 C dxx 169 1.237387 6 C dxx
Vector 196 Occ=0.000000D+00 E= 4.932987D+00
MO Center= -2.6D-03, 2.1D-03, 2.8D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.558627 2 C dxx 140 2.559296 5 C dxx
54 -2.039661 2 C dxy 141 -2.038585 5 C dxy
35 1.987282 2 C s 122 1.987532 5 C s
6 -1.628741 1 C s 64 -1.626703 3 C s
93 -1.627667 4 C s 151 -1.628646 6 C s
Vector 197 Occ=0.000000D+00 E= 4.996662D+00
MO Center= -1.8D-02, 9.9D-03, 2.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.549514 1 C dyy 114 -3.477262 4 C dyy
169 -3.029330 6 C dxx 176 -3.026254 7 H s
206 3.026445 10 H s 186 -2.966450 8 H s
196 2.966079 9 H s 82 2.949144 3 C dxx
170 -2.622999 6 C dxy 83 2.589183 3 C dxy
Vector 198 Occ=0.000000D+00 E= 5.029754D+00
MO Center= 1.1D-02, -4.6D-03, 2.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.167545 2 C px 127 -4.169759 5 C px
82 -3.759477 3 C dxx 169 -3.700936 6 C dxx
114 3.617744 4 C dyy 27 3.548325 1 C dyy
186 2.852647 8 H s 196 -2.852388 9 H s
176 -2.790561 7 H s 206 2.790699 10 H s
Vector 199 Occ=0.000000D+00 E= 5.103036D+00
MO Center= -1.0D-03, 1.4D-03, 2.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.959427 2 C dxx 140 -3.962620 5 C dxx
54 -3.878967 2 C dxy 141 3.874131 5 C dxy
6 -2.404040 1 C s 64 -2.408787 3 C s
93 2.408882 4 C s 151 2.404003 6 C s
35 2.116600 2 C s 122 -2.116609 5 C s
Vector 200 Occ=0.000000D+00 E= 8.473836D+00
MO Center= -2.1D-03, 1.9D-03, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.218205 1 C s 64 3.225358 3 C s
93 3.225393 4 C s 151 3.218216 6 C s
35 3.113442 2 C s 122 3.113444 5 C s
39 2.010077 2 C s 126 2.010104 5 C s
43 -1.896758 2 C s 130 -1.896785 5 C s
Vector 201 Occ=0.000000D+00 E= 8.701955D+00
MO Center= -4.3D-03, 3.0D-03, 1.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.541992 1 C s 64 -3.536236 3 C s
93 -3.539556 4 C s 151 3.538687 6 C s
10 2.865379 1 C s 68 -2.866287 3 C s
97 -2.867906 4 C s 155 2.863750 6 C s
21 -1.629293 1 C dyy 108 1.628779 4 C dyy
Vector 202 Occ=0.000000D+00 E= 8.708969D+00
MO Center= -6.4D-03, 4.1D-03, 2.5D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.593760 2 C s 126 -4.593776 5 C s
35 3.898938 2 C s 122 -3.898939 5 C s
6 2.286958 1 C s 64 2.283110 3 C s
151 -2.292125 6 C s 93 -2.277912 4 C s
52 -1.882544 2 C dzz 139 1.882546 5 C dzz
Vector 203 Occ=0.000000D+00 E= 8.898020D+00
MO Center= -7.9D-03, 4.8D-03, 1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.595937 1 C s 155 -4.595705 6 C s
68 -4.570439 3 C s 97 4.570637 4 C s
44 3.731500 2 C px 131 -3.731816 5 C px
6 3.062935 1 C s 64 -3.054183 3 C s
93 3.054295 4 C s 151 -3.062773 6 C s
Vector 204 Occ=0.000000D+00 E= 8.959040D+00
MO Center= 2.0D-03, -1.3D-04, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.756511 2 C s 126 -6.756446 5 C s
68 -5.172270 3 C s 97 5.172099 4 C s
10 -5.143671 1 C s 155 5.143737 6 C s
64 -2.739879 3 C s 93 2.739790 4 C s
6 -2.720714 1 C s 151 2.720711 6 C s
Vector 205 Occ=0.000000D+00 E= 9.017387D+00
MO Center= -5.9D-03, 3.8D-03, 2.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.829976 2 C s 130 5.829975 5 C s
39 -5.110191 2 C s 126 -5.110298 5 C s
35 -3.652823 2 C s 122 -3.652846 5 C s
10 2.967339 1 C s 68 2.958992 3 C s
97 2.958807 4 C s 155 2.967686 6 C s
Vector 206 Occ=0.000000D+00 E= 3.424509D+01
MO Center= -3.8D-03, 2.8D-03, 2.7D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.608822 2 C s 130 4.608840 5 C s
39 -3.976960 2 C s 126 -3.977028 5 C s
35 -3.163161 2 C s 122 -3.163154 5 C s
31 2.538659 2 C s 118 2.538661 5 C s
6 -2.425639 1 C s 64 -2.426840 3 C s
Vector 207 Occ=0.000000D+00 E= 3.478125D+01
MO Center= -4.1D-03, 2.9D-03, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.169052 1 C s 64 -3.168213 3 C s
93 -3.168299 4 C s 151 3.168936 6 C s
10 3.141014 1 C s 68 -3.140897 3 C s
97 -3.141058 4 C s 155 3.140959 6 C s
2 -2.243275 1 C s 60 2.243091 3 C s
Vector 208 Occ=0.000000D+00 E= 3.595139D+01
MO Center= -5.9D-03, 3.8D-03, 2.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.622790 2 C s 122 -3.622830 5 C s
39 3.438413 2 C s 126 -3.438526 5 C s
31 -2.479189 2 C s 118 2.479228 5 C s
10 2.365729 1 C s 68 2.360397 3 C s
97 -2.360203 4 C s 155 -2.365752 6 C s
Vector 209 Occ=0.000000D+00 E= 3.644626D+01
MO Center= -4.4D-03, 3.0D-03, 2.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.562537 2 C s 130 -5.562505 5 C s
39 5.341307 2 C s 126 5.341355 5 C s
10 -3.655264 1 C s 68 -3.653301 3 C s
97 -3.652081 4 C s 155 -3.656675 6 C s
6 -3.225039 1 C s 64 -3.224992 3 C s
Vector 210 Occ=0.000000D+00 E= 3.648521D+01
MO Center= -3.8D-03, 2.8D-03, 1.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.693404 1 C s 68 -4.690735 3 C s
97 4.691776 4 C s 155 -4.692261 6 C s
44 3.850659 2 C px 131 -3.851400 5 C px
6 3.747193 1 C s 64 -3.747656 3 C s
93 3.748556 4 C s 151 -3.746133 6 C s
Vector 211 Occ=0.000000D+00 E= 3.720373D+01
MO Center= -2.5D-03, 2.1D-03, 2.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.699061 2 C s 126 -6.699096 5 C s
10 -4.250854 1 C s 68 -4.258980 3 C s
97 4.258760 4 C s 155 4.251125 6 C s
6 -3.737536 1 C s 64 -3.746566 3 C s
93 3.746576 4 C s 151 3.737567 6 C s
center of mass
--------------
x = -0.00774278 y = 0.00551563 z = 0.00039491
moments of inertia (a.u.)
------------------
218.545297247939 89.849755680760 0.314616674295
89.849755680760 353.765909145999 1.238238063129
0.314616674295 1.238238063129 572.291214027227
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
1 1 0 0 0.001033 0.155377 0.155377 -0.309721
1 0 1 0 -0.000543 -0.110572 -0.110572 0.220600
1 0 0 1 0.000177 -0.008025 -0.008025 0.016226
2 2 0 0 -21.304906 -114.045410 -114.045410 206.785914
2 1 1 0 -1.592753 25.315998 25.315998 -52.224749
2 1 0 1 -0.006412 0.088260 0.088260 -0.182932
2 0 2 0 -23.705809 -75.948422 -75.948422 128.191036
2 0 1 1 -0.025688 0.347873 0.347873 -0.721435
2 0 0 2 -28.626888 -14.316458 -14.316458 0.006029
Task times cpu: 193.1s wall: 193.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C6H4-74825.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 20 is plotted
max element 0.20882170469579001
Task times cpu: 1.4s wall: 1.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C6H4-74825.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 21 is plotted
max element 0.21043618105777981
Task times cpu: 1.4s wall: 1.5s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.03e+04 1.03e+04 2.08e+07 1.82e+05 2.32e+06 0 0 4.18e+05
number of processes/call 1.00e+00 1.09e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 1.59e+11 2.00e+09 1.01e+10 0.00e+00 0.00e+00 3.35e+06
bytes remote: 1.44e+08 4.88e+07 1.36e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 13189248 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 267848 33561496
maximum total K-bytes 268 33562
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 10692.1s wall: 10694.7s
# MYMACHINENAME: Eric Bylaska - we16124.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.