Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=76331 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-1-187420.out-750024-2025-2-10-20:38:13
argument 1 = /dtemp/bylaska/SNWC/tntjob_66801/dft-C6H5O2-67750-2016-12-13-20:15:23.nw
============================== echo of input deck ==============================
permanent_dir /dtemp/bylaska/SNWC/tntjob_66801
title "swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade "
#vtag= osmiles:Oc1ccccc1[O-]:osmiles
echo
start dft-b3lyp-C6H5O2-66801
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
O 1.03547 0.08445 0.27298
C 2.40617 0.05970 0.11345
C 3.07304 1.29593 0.04368
C 4.45347 1.33559 -0.10730
C 5.15597 0.14230 -0.18717
C 4.46972 -1.07957 -0.11761
C 3.06998 -1.18810 0.03361
O 2.50197 -2.33372 0.08140
H 0.73114 0.96540 0.03354
H 2.52055 2.22445 0.11893
H 4.97524 2.28370 -0.15712
H 6.23359 0.14047 -0.30181
H 5.04619 -2.00200 -0.18414
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
O 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 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-C6H5O2-66801.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
29
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C6H5O2-66801.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
30
gaussian
output lumo-restricted.cube
end
task dplot
================================================================================
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 = g46
program = /dtemp/bylaska/bin/nwchem
date = Tue Dec 13 12:18:05 2016
compiled = Mon_Dec_05_10:58:31_2016
source = /home/bylaska/Cascade/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 28885
ga revision = 10723
input = /dtemp/bylaska/SNWC/tntjob_66801/dft-C6H5O2-67750-2016-12-13-20:15:23.nw
prefix = dft-b3lyp-C6H5O2-66801.
data base = /dtemp/bylaska/SNWC/tntjob_66801/dft-b3lyp-C6H5O2-66801.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /dtemp/bylaska/SNWC/tntjob_66801
0 scratch = .
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
--------------------------------------------------------------------------------
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 O 8.0000 -2.18516737 0.27720509 0.25514842
2 C 6.0000 -0.81446737 0.25245509 0.09561842
3 C 6.0000 -0.14759737 1.48868509 0.02584842
4 C 6.0000 1.23283263 1.52834509 -0.12513158
5 C 6.0000 1.93533263 0.33505509 -0.20500158
6 C 6.0000 1.24908263 -0.88681491 -0.13544158
7 C 6.0000 -0.15065737 -0.99534491 0.01577842
8 O 8.0000 -0.71866737 -2.14096491 0.06356842
9 H 1.0000 -2.48949737 1.15815509 0.01570842
10 H 1.0000 -0.70008737 2.41720509 0.10109842
11 H 1.0000 1.75460263 2.47645509 -0.17495158
12 H 1.0000 3.01295263 0.33322509 -0.31964158
13 H 1.0000 1.82555263 -1.80924491 -0.20197158
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 338.1486001534
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 1.38017
2 Stretch 1 9 0.96230
3 Stretch 2 3 1.40636
4 Stretch 2 7 1.41564
5 Stretch 3 4 1.38923
6 Stretch 3 10 1.08308
7 Stretch 4 5 1.38702
8 Stretch 4 11 1.08335
9 Stretch 5 6 1.40312
10 Stretch 5 12 1.08370
11 Stretch 6 7 1.41206
12 Stretch 6 13 1.08978
13 Stretch 7 8 1.27960
14 Bend 1 2 3 117.44505
15 Bend 1 2 7 119.21051
16 Bend 2 1 9 107.56202
17 Bend 2 3 4 120.11021
18 Bend 2 3 10 120.54778
19 Bend 2 7 6 113.77301
20 Bend 2 7 8 125.37304
21 Bend 3 2 7 123.34398
22 Bend 3 4 5 119.01057
23 Bend 3 4 11 120.56798
24 Bend 4 3 10 119.33776
25 Bend 4 5 6 119.90897
26 Bend 4 5 12 120.74266
27 Bend 5 4 11 120.42076
28 Bend 5 6 7 123.85279
29 Bend 5 6 13 118.38237
30 Bend 6 5 12 119.34831
31 Bend 6 7 8 120.85294
32 Bend 7 6 13 117.76484
33 Torsion 1 2 3 4 179.56069
34 Torsion 1 2 3 10 0.31580
35 Torsion 1 2 7 6 -179.49747
36 Torsion 1 2 7 8 0.86749
37 Torsion 2 3 4 5 -0.00568
38 Torsion 2 3 4 11 -179.70576
39 Torsion 2 7 6 5 -0.13346
40 Torsion 2 7 6 13 179.89385
41 Torsion 3 2 1 9 17.67018
42 Torsion 3 2 7 6 0.24887
43 Torsion 3 2 7 8 -179.38616
44 Torsion 3 4 5 6 0.11652
45 Torsion 3 4 5 12 -179.79801
46 Torsion 4 3 2 7 -0.18984
47 Torsion 4 5 6 7 -0.04324
48 Torsion 4 5 6 13 179.92929
49 Torsion 5 4 3 10 179.24834
50 Torsion 5 6 7 8 179.51989
51 Torsion 6 5 4 11 179.81705
52 Torsion 7 2 1 9 -162.56859
53 Torsion 7 2 3 10 -179.43473
54 Torsion 7 6 5 12 179.87249
55 Torsion 8 7 6 13 -0.45279
56 Torsion 10 3 4 11 -0.45173
57 Torsion 11 4 5 12 -0.09748
58 Torsion 12 5 6 13 -0.15498
XYZ format geometry
-------------------
13
geometry
O -2.18516737 0.27720509 0.25514842
C -0.81446737 0.25245509 0.09561842
C -0.14759737 1.48868509 0.02584842
C 1.23283263 1.52834509 -0.12513158
C 1.93533263 0.33505509 -0.20500158
C 1.24908263 -0.88681491 -0.13544158
C -0.15065737 -0.99534491 0.01577842
O -0.71866737 -2.14096491 0.06356842
H -2.48949737 1.15815509 0.01570842
H -0.70008737 2.41720509 0.10109842
H 1.75460263 2.47645509 -0.17495158
H 3.01295263 0.33322509 -0.31964158
H 1.82555263 -1.80924491 -0.20197158
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.60815 | 1.38017
3 C | 2 C | 2.65763 | 1.40636
4 C | 3 C | 2.62526 | 1.38923
5 C | 4 C | 2.62109 | 1.38702
6 C | 5 C | 2.65151 | 1.40312
7 C | 2 C | 2.67516 | 1.41564
7 C | 6 C | 2.66841 | 1.41206
8 O | 7 C | 2.41808 | 1.27960
9 H | 1 O | 1.81848 | 0.96230
10 H | 3 C | 2.04672 | 1.08308
11 H | 4 C | 2.04723 | 1.08335
12 H | 5 C | 2.04790 | 1.08370
13 H | 6 C | 2.05939 | 1.08978
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 9 H | 107.56
1 O | 2 C | 3 C | 117.45
1 O | 2 C | 7 C | 119.21
3 C | 2 C | 7 C | 123.34
2 C | 3 C | 4 C | 120.11
2 C | 3 C | 10 H | 120.55
4 C | 3 C | 10 H | 119.34
3 C | 4 C | 5 C | 119.01
3 C | 4 C | 11 H | 120.57
5 C | 4 C | 11 H | 120.42
4 C | 5 C | 6 C | 119.91
4 C | 5 C | 12 H | 120.74
6 C | 5 C | 12 H | 119.35
5 C | 6 C | 7 C | 123.85
5 C | 6 C | 13 H | 118.38
7 C | 6 C | 13 H | 117.76
2 C | 7 C | 6 C | 113.77
2 C | 7 C | 8 O | 125.37
6 C | 7 C | 8 O | 120.85
------------------------------------------------------------------------------
number of included internuclear angles: 19
==============================================================================
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
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-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
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58
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 O 8.0000 -2.18516737 0.27720509 0.25514842
2 C 6.0000 -0.81446737 0.25245509 0.09561842
3 C 6.0000 -0.14759737 1.48868509 0.02584842
4 C 6.0000 1.23283263 1.52834509 -0.12513158
5 C 6.0000 1.93533263 0.33505509 -0.20500158
6 C 6.0000 1.24908263 -0.88681491 -0.13544158
7 C 6.0000 -0.15065737 -0.99534491 0.01577842
8 O 8.0000 -0.71866737 -2.14096491 0.06356842
9 H 1.0000 -2.48949737 1.15815509 0.01570842
10 H 1.0000 -0.70008737 2.41720509 0.10109842
11 H 1.0000 1.75460263 2.47645509 -0.17495158
12 H 1.0000 3.01295263 0.33322509 -0.31964158
13 H 1.0000 1.82555263 -1.80924491 -0.20197158
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 338.1486001534
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 15.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13316E-06
Largest S eigenvalue : 7.09951E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 7.10D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -378.06936950
Renormalizing density from 57.00 to 58
Non-variational initial energy
------------------------------
Total energy = -387.312665
1-e energy = -1203.659741
2-e energy = 478.198476
HOMO = 0.032884
LUMO = 0.143197
Time after variat. SCF: 3.9
Time prior to 1st pass: 3.9
Grid integrated density: 57.998477195745
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087236
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -381.8648532601 -7.20D+02 2.04D+02 2.89D+00 5.5
Grid integrated density: 58.000099196917
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -377.3742009099 4.49D+00 5.23D+00 2.95D+01 8.3
Grid integrated density: 58.000097666662
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -379.4393092111 -2.07D+00 4.19D-01 1.54D+01 11.2
Grid integrated density: 58.000098115378
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -379.4288244728 1.05D-02 8.60D-02 1.55D+01 14.0
Grid integrated density: 58.000098105612
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -379.4509605216 -2.21D-02 4.05D-01 1.53D+01 17.0
Grid integrated density: 58.000098130277
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -379.4830502936 -3.21D-02 5.81D-01 1.49D+01 20.1
Grid integrated density: 58.000098052000
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.0,diis 7 -379.4889158994 -5.87D-03 1.12D+00 1.49D+01 23.1
Grid integrated density: 58.000098410097
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 8 -379.5186800671 -2.98D-02 2.11D+02 1.46D+01 26.1
d= 0,ls=0.0,diis 9 -382.0532477885 -2.53D+00 7.00D-02 1.55D+00 27.8
d= 0,ls=0.0,diis 10 -381.9616058197 9.16D-02 5.66D-02 2.55D+00 29.4
d= 0,ls=0.0,diis 11 -382.2365885245 -2.75D-01 4.08D-03 1.13D-01 31.1
d= 0,ls=0.0,diis 12 -382.2481929145 -1.16D-02 1.49D-03 7.84D-03 32.7
d= 0,ls=0.0,diis 13 -382.2488110645 -6.18D-04 9.88D-04 1.45D-03 34.3
d= 0,ls=0.0,diis 14 -382.2489723510 -1.61D-04 2.74D-04 2.58D-04 36.0
d= 0,ls=0.0,diis 15 -382.2490066906 -3.43D-05 2.83D-05 1.38D-05 37.6
d= 0,ls=0.0,diis 16 -382.2490081592 -1.47D-06 2.72D-05 1.32D-06 39.2
d= 0,ls=0.0,diis 17 -382.2490082975 -1.38D-07 2.66D-06 1.12D-07 40.9
Total DFT energy = -382.249008297507
One electron energy = -1200.429738430553
Coulomb energy = 531.924053601936
Exchange-Corr. energy = -51.891923622246
Nuclear repulsion energy = 338.148600153356
Numeric. integr. density = 58.000005577992
Total iterative time = 37.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899558D+01
MO Center= -2.2D+00, 2.8D-01, 2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463269 1 O s
10 0.038535 1 O s 43 0.025016 2 C s
Vector 2 Occ=2.000000D+00 E=-1.886658D+01
MO Center= -7.2D-01, -2.1D+00, 6.4D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552701 8 O s 205 0.463352 8 O s
213 0.045090 8 O s 39 -0.028109 2 C s
184 0.027380 7 C s
Vector 3 Occ=2.000000D+00 E=-1.005390D+01
MO Center= -8.1D-01, 2.5D-01, 9.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565208 2 C s 31 0.452665 2 C s
39 0.056964 2 C s 35 0.034969 2 C s
Vector 4 Occ=2.000000D+00 E=-1.003643D+01
MO Center= -1.5D-01, -1.0D+00, 1.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565199 7 C s 176 0.452779 7 C s
184 0.048183 7 C s 180 0.036835 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001463D+01
MO Center= -1.5D-01, 1.5D+00, 2.6D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565012 3 C s 60 0.452616 3 C s
159 -0.049013 6 C s 68 0.039560 3 C s
64 0.039289 3 C s 155 0.029080 6 C s
101 0.025187 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000788D+01
MO Center= 1.9D+00, 3.4D-01, -2.0D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564393 5 C s 118 0.452182 5 C s
126 0.047324 5 C s 43 -0.044932 2 C s
130 -0.041942 5 C s 122 0.037078 5 C s
88 0.028718 4 C s 39 0.026582 2 C s
72 0.026513 3 C s
Vector 7 Occ=2.000000D+00 E=-1.000201D+01
MO Center= 1.2D+00, 1.5D+00, -1.3D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564283 4 C s 89 0.452051 4 C s
97 0.048487 4 C s 93 0.037249 4 C s
101 -0.033802 4 C s 188 -0.030362 7 C s
117 -0.028840 5 C s
Vector 8 Occ=2.000000D+00 E=-9.988224D+00
MO Center= 1.2D+00, -8.9D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565100 6 C s 147 0.452754 6 C s
155 0.047923 6 C s 151 0.035831 6 C s
72 -0.032320 3 C s 159 -0.031217 6 C s
Vector 9 Occ=2.000000D+00 E=-8.978478D-01
MO Center= -2.0D+00, 4.1D-01, 1.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.507693 1 O s 10 0.348668 1 O s
2 -0.172043 1 O s 35 0.132299 2 C s
39 0.126369 2 C s 1 -0.111525 1 O s
233 0.092261 9 H s 184 -0.070714 7 C s
36 -0.067823 2 C px 40 0.067826 2 C px
Vector 10 Occ=2.000000D+00 E=-7.813740D-01
MO Center= -5.2D-01, -1.7D+00, 4.6D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.452683 8 O s 213 0.357161 8 O s
180 0.213810 7 C s 184 0.186313 7 C s
205 -0.156977 8 O s 39 -0.104242 2 C s
204 -0.101765 8 O s 176 -0.099382 7 C s
151 0.096975 6 C s 211 0.090880 8 O py
Vector 11 Occ=2.000000D+00 E=-6.701005D-01
MO Center= 6.8D-01, 5.9D-01, -6.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253700 4 C s 64 0.241181 3 C s
122 0.235836 5 C s 151 0.164796 6 C s
35 0.150315 2 C s 209 -0.123700 8 O s
213 -0.107359 8 O s 89 -0.096126 4 C s
97 0.096170 4 C s 60 -0.088387 3 C s
Vector 12 Occ=2.000000D+00 E=-5.683769D-01
MO Center= 6.2D-01, 4.0D-01, -6.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271340 3 C s 122 -0.260454 5 C s
151 -0.244513 6 C s 35 0.196629 2 C s
68 0.113728 3 C s 155 -0.113888 6 C s
60 -0.102633 3 C s 6 -0.100202 1 O s
118 0.096079 5 C s 126 -0.094283 5 C s
Vector 13 Occ=2.000000D+00 E=-5.496259D-01
MO Center= 2.8D-01, 2.4D-01, -2.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.262782 4 C s 35 -0.231152 2 C s
180 -0.223179 7 C s 209 0.173656 8 O s
151 -0.162656 6 C s 213 0.149756 8 O s
39 -0.113449 2 C s 182 -0.106381 7 C py
89 -0.097648 4 C s 122 0.096115 5 C s
Vector 14 Occ=2.000000D+00 E=-4.578114D-01
MO Center= -2.2D-01, 3.2D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200201 6 C s 64 0.188033 3 C s
43 0.175250 2 C s 35 -0.154585 2 C s
159 -0.153464 6 C s 188 0.152071 7 C s
68 0.139456 3 C s 7 -0.133395 1 O px
122 -0.129075 5 C s 189 0.128167 7 C px
Vector 15 Occ=2.000000D+00 E=-4.169468D-01
MO Center= 4.3D-01, 3.8D-01, -4.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.220125 7 C s 93 0.201944 4 C s
122 -0.182547 5 C s 37 -0.125478 2 C py
152 -0.123298 6 C px 65 0.121594 3 C px
209 -0.117349 8 O s 7 -0.112686 1 O px
64 -0.099666 3 C s 35 -0.098894 2 C s
Vector 16 Occ=2.000000D+00 E=-3.743596D-01
MO Center= -2.4D-01, 4.7D-01, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.154741 1 O px 8 -0.150277 1 O py
151 0.150642 6 C s 36 -0.147132 2 C px
234 -0.128747 9 H s 66 0.126835 3 C py
95 0.115487 4 C py 11 0.111537 1 O px
274 0.109370 13 H s 122 -0.107560 5 C s
Vector 17 Occ=2.000000D+00 E=-3.224208D-01
MO Center= 8.1D-01, 7.8D-01, -8.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.161238 5 C px 180 0.149275 7 C s
94 0.143157 4 C px 65 -0.131900 3 C px
254 0.129155 11 H s 264 0.127472 12 H s
119 0.116064 5 C px 95 0.112015 4 C py
8 0.103314 1 O py 90 0.102957 4 C px
Vector 18 Occ=2.000000D+00 E=-3.066224D-01
MO Center= -3.4D-02, 3.6D-01, 8.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170203 2 C py 7 0.142959 1 O px
66 -0.140287 3 C py 181 0.128110 7 C px
33 0.118089 2 C py 124 0.117505 5 C py
11 0.112871 1 O px 93 0.104274 4 C s
94 0.103101 4 C px 3 0.098318 1 O px
Vector 19 Occ=2.000000D+00 E=-2.667982D-01
MO Center= 4.3D-01, 3.7D-01, -4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.151857 6 C px 35 0.136852 2 C s
244 -0.135673 10 H s 66 -0.132782 3 C py
95 0.119455 4 C py 274 0.117127 13 H s
243 -0.109551 10 H s 148 0.106827 6 C px
101 -0.105333 4 C s 181 -0.105436 7 C px
Vector 20 Occ=2.000000D+00 E=-2.527565D-01
MO Center= -7.4D-01, 2.2D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239925 1 O pz 13 0.201141 1 O pz
5 0.164625 1 O pz 38 0.146958 2 C pz
43 -0.145326 2 C s 10 0.134668 1 O s
123 0.106993 5 C px 36 0.101090 2 C px
34 0.095312 2 C pz 101 0.095346 4 C s
Vector 21 Occ=2.000000D+00 E=-2.377870D-01
MO Center= 4.2D-01, 2.0D-01, -4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.148878 2 C s 153 -0.141223 6 C py
159 -0.134201 6 C s 8 -0.126726 1 O py
124 0.115631 5 C py 95 -0.111212 4 C py
254 -0.111129 11 H s 123 0.108826 5 C px
12 -0.100237 1 O py 72 0.099952 3 C s
Vector 22 Occ=2.000000D+00 E=-2.151780D-01
MO Center= -8.4D-01, -6.0D-01, 6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.282011 4 C s 43 0.274219 2 C s
211 -0.201893 8 O py 188 -0.193997 7 C s
213 0.193732 8 O s 8 -0.184583 1 O py
73 0.160150 3 C px 215 -0.146306 8 O py
102 0.144839 4 C px 209 0.143671 8 O s
Vector 23 Occ=2.000000D+00 E=-1.991632D-01
MO Center= 9.0D-01, -4.0D-02, -9.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142095 4 C px 181 -0.139638 7 C px
274 0.136740 13 H s 123 -0.129155 5 C px
152 0.129065 6 C px 65 -0.126682 3 C px
124 0.120680 5 C py 156 0.116215 6 C px
95 -0.115139 4 C py 7 -0.114415 1 O px
Vector 24 Occ=2.000000D+00 E=-1.827931D-01
MO Center= -1.5D-01, -2.9D-01, 5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.219912 1 O pz 43 -0.215346 2 C s
13 0.196673 1 O pz 101 0.191986 4 C s
5 0.151087 1 O pz 211 0.135261 8 O py
154 -0.121664 6 C pz 125 -0.118719 5 C pz
183 -0.112325 7 C pz 96 -0.105598 4 C pz
Vector 25 Occ=2.000000D+00 E=-1.710598D-01
MO Center= -3.5D-01, -2.2D-01, 2.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214539 2 C s 8 -0.150587 1 O py
211 0.148192 8 O py 72 0.146876 3 C s
9 -0.137245 1 O pz 182 -0.137446 7 C py
13 -0.127233 1 O pz 37 0.127778 2 C py
12 -0.124558 1 O py 73 0.120908 3 C px
Vector 26 Occ=2.000000D+00 E=-1.411644D-01
MO Center= 1.8D-01, -3.0D-01, -2.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.235730 8 O pz 216 0.208737 8 O pz
96 -0.185336 4 C pz 183 0.181684 7 C pz
208 0.162189 8 O pz 67 -0.144701 3 C pz
100 -0.139497 4 C pz 92 -0.122589 4 C pz
179 0.121757 7 C pz 71 -0.116805 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.151688D-02
MO Center= 4.1D-01, 3.5D-01, -3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.216991 3 C pz 71 0.196960 3 C pz
125 -0.197256 5 C pz 154 -0.184444 6 C pz
129 -0.179486 5 C pz 9 -0.157627 1 O pz
43 0.156470 2 C s 158 -0.155881 6 C pz
13 -0.151995 1 O pz 63 0.144767 3 C pz
Vector 28 Occ=2.000000D+00 E=-3.901851D-02
MO Center= -5.6D-01, -1.9D+00, 4.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.007366 6 C s 43 0.954219 2 C s
72 -0.402973 3 C s 210 0.360014 8 O px
189 0.351638 7 C px 214 0.349941 8 O px
130 0.271753 5 C s 206 0.252039 8 O px
190 -0.174963 7 C py 211 -0.165991 8 O py
Vector 29 Occ=2.000000D+00 E=-6.617463D-03
MO Center= -1.9D-02, -5.3D-01, 2.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.377342 2 C s 188 -0.297447 7 C s
212 -0.265538 8 O pz 216 -0.253283 8 O pz
130 0.224380 5 C s 101 -0.204851 4 C s
42 0.196160 2 C pz 44 0.196051 2 C px
100 -0.189932 4 C pz 208 -0.183321 8 O pz
Vector 30 Occ=0.000000D+00 E= 9.404971D-02
MO Center= -7.4D-01, 3.3D+00, -5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.690821 2 C s 246 -3.529536 10 H s
130 3.508256 5 C s 256 -2.455896 11 H s
74 2.313085 3 C py 159 -2.274891 6 C s
101 1.888582 4 C s 102 1.513659 4 C px
132 -1.357680 5 C py 73 -1.140497 3 C px
Vector 31 Occ=0.000000D+00 E= 1.045364D-01
MO Center= 1.8D+00, 1.8D+00, -3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.731084 6 C s 188 -5.549416 7 C s
43 -5.099904 2 C s 266 -4.106681 12 H s
72 4.075642 3 C s 160 -3.923794 6 C px
189 -3.535876 7 C px 256 -3.529469 11 H s
131 3.402820 5 C px 130 2.940771 5 C s
Vector 32 Occ=0.000000D+00 E= 1.187689D-01
MO Center= 1.9D+00, 1.0D+00, -3.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.854438 7 C s 43 -6.738051 2 C s
102 -6.571776 4 C px 101 5.859639 4 C s
256 5.624027 11 H s 266 -5.287697 12 H s
131 5.097035 5 C px 189 3.917080 7 C px
160 3.891739 6 C px 132 3.865270 5 C py
Vector 33 Occ=0.000000D+00 E= 1.347017D-01
MO Center= 9.2D-01, 2.5D-01, -1.1D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.953065 2 C s 159 -10.692187 6 C s
130 8.427394 5 C s 246 -7.455099 10 H s
161 -7.197299 6 C py 276 -7.230102 13 H s
74 6.669254 3 C py 44 5.401971 2 C px
131 -5.235900 5 C px 72 -5.179380 3 C s
Vector 34 Occ=0.000000D+00 E= 1.484756D-01
MO Center= 1.4D+00, 2.6D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.870610 3 C s 130 -8.446425 5 C s
43 -7.739752 2 C s 266 -7.096960 12 H s
131 6.744465 5 C px 276 6.288895 13 H s
256 6.085480 11 H s 103 -5.092758 4 C py
246 -4.865875 10 H s 161 4.484135 6 C py
Vector 35 Occ=0.000000D+00 E= 1.529878D-01
MO Center= 5.4D-02, 6.3D-01, -7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.203203 5 C s 72 4.114217 3 C s
43 -3.207472 2 C s 256 2.909222 11 H s
246 -2.657657 10 H s 103 -2.594306 4 C py
131 2.392813 5 C px 266 -2.392817 12 H s
276 1.699629 13 H s 161 1.369106 6 C py
Vector 36 Occ=0.000000D+00 E= 1.795870D-01
MO Center= 1.1D+00, 6.2D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.105392 4 C pz 133 -1.661127 5 C pz
188 1.114293 7 C s 75 -0.927792 3 C pz
72 -0.610401 3 C s 189 0.608220 7 C px
160 0.581248 6 C px 159 -0.529418 6 C s
73 -0.501746 3 C px 101 0.471273 4 C s
Vector 37 Occ=0.000000D+00 E= 1.831311D-01
MO Center= -1.4D-01, 2.9D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.761622 5 C s 159 -7.215545 6 C s
188 -6.299052 7 C s 44 5.888635 2 C px
161 -4.339220 6 C py 101 4.040996 4 C s
73 -3.176252 3 C px 132 -3.173262 5 C py
246 -2.937481 10 H s 236 2.750489 9 H s
Vector 38 Occ=0.000000D+00 E= 1.888502D-01
MO Center= 6.7D-01, 7.6D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.068503 4 C s 43 -6.159135 2 C s
159 -3.366284 6 C s 73 -3.318994 3 C px
45 -2.513343 2 C py 190 2.184041 7 C py
131 2.031477 5 C px 102 -1.893930 4 C px
266 -1.797075 12 H s 256 1.588410 11 H s
Vector 39 Occ=0.000000D+00 E= 2.017849D-01
MO Center= -1.8D+00, 9.8D-01, -4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.324144 4 C s 188 19.757130 7 C s
159 -19.093189 6 C s 73 -15.126411 3 C px
189 11.145423 7 C px 72 -10.228915 3 C s
102 -9.153522 4 C px 43 -7.575113 2 C s
45 -7.566080 2 C py 160 7.305788 6 C px
Vector 40 Occ=0.000000D+00 E= 2.103264D-01
MO Center= 4.6D-01, 2.9D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.499447 2 C s 130 15.466976 5 C s
101 -13.806855 4 C s 188 -13.716551 7 C s
102 6.475629 4 C px 44 6.388728 2 C px
131 -5.981310 5 C px 189 -5.435496 7 C px
74 5.398790 3 C py 45 3.984000 2 C py
Vector 41 Occ=0.000000D+00 E= 2.137248D-01
MO Center= 3.3D-01, 2.0D-01, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.036082 4 C s 43 9.895177 2 C s
130 7.904609 5 C s 188 -7.690402 7 C s
131 -5.274333 5 C px 102 5.127891 4 C px
45 3.912774 2 C py 189 -3.644706 7 C px
160 -3.394605 6 C px 74 3.336148 3 C py
Vector 42 Occ=0.000000D+00 E= 2.187694D-01
MO Center= 2.5D+00, 1.7D+00, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.220790 6 C s 72 12.894563 3 C s
188 -11.183911 7 C s 43 -10.383925 2 C s
160 -9.033048 6 C px 189 -7.627867 7 C px
131 6.795544 5 C px 102 6.667776 4 C px
266 -6.414861 12 H s 256 -5.974627 11 H s
Vector 43 Occ=0.000000D+00 E= 2.214263D-01
MO Center= 3.9D-01, 2.8D+00, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.408774 5 C s 43 21.704083 2 C s
188 -18.527670 7 C s 101 -8.976240 4 C s
74 8.437268 3 C py 131 -7.899125 5 C px
132 -7.686890 5 C py 160 -7.056969 6 C px
102 6.765561 4 C px 159 -6.663443 6 C s
Vector 44 Occ=0.000000D+00 E= 2.289866D-01
MO Center= 1.6D-01, 5.6D-02, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.833630 6 C s 43 -10.601283 2 C s
72 8.999236 3 C s 160 -5.243340 6 C px
131 4.322362 5 C px 188 -4.155550 7 C s
130 -4.090216 5 C s 189 -3.628077 7 C px
74 -3.266857 3 C py 44 -3.119969 2 C px
Vector 45 Occ=0.000000D+00 E= 2.366063D-01
MO Center= 1.3D+00, -2.6D-03, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.789606 2 C s 159 -13.316744 6 C s
101 -12.362891 4 C s 131 -11.300967 5 C px
130 10.628717 5 C s 74 7.930547 3 C py
266 7.758336 12 H s 72 -7.614247 3 C s
188 -7.295600 7 C s 102 5.897557 4 C px
Vector 46 Occ=0.000000D+00 E= 2.426575D-01
MO Center= 9.6D-01, -8.2D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.427921 3 C s 130 -29.379938 5 C s
159 25.687003 6 C s 43 -16.152091 2 C s
73 13.769705 3 C px 102 12.047948 4 C px
101 -11.851472 4 C s 44 -10.330604 2 C px
160 -10.163792 6 C px 161 9.428685 6 C py
Vector 47 Occ=0.000000D+00 E= 2.555406D-01
MO Center= 6.8D-01, 5.0D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.717039 4 C s 159 -4.570078 6 C s
73 -3.750323 3 C px 246 -2.947862 10 H s
45 -2.862753 2 C py 103 -2.838416 4 C py
133 2.727184 5 C pz 74 2.597380 3 C py
191 -2.554026 7 C pz 161 -2.428541 6 C py
Vector 48 Occ=0.000000D+00 E= 2.592643D-01
MO Center= 5.9D-01, 1.3D+00, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.374417 3 C s 130 -17.245988 5 C s
103 -14.491323 4 C py 74 13.076317 3 C py
101 -10.573204 4 C s 43 8.025610 2 C s
102 7.493300 4 C px 246 -6.836584 10 H s
256 6.444606 11 H s 73 6.327960 3 C px
Vector 49 Occ=0.000000D+00 E= 2.609378D-01
MO Center= 5.6D-01, -3.3D-02, 8.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.797995 2 C s 72 -21.274445 3 C s
101 -16.910052 4 C s 130 14.438050 5 C s
159 -13.149008 6 C s 189 11.851159 7 C px
132 10.545573 5 C py 102 -9.310201 4 C px
188 8.281537 7 C s 160 7.059883 6 C px
Vector 50 Occ=0.000000D+00 E= 2.628174D-01
MO Center= 2.6D-01, 1.1D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.872204 3 C s 43 -12.346626 2 C s
130 -11.478521 5 C s 159 7.541227 6 C s
102 7.498748 4 C px 189 -6.140457 7 C px
132 -5.969083 5 C py 188 -4.559997 7 C s
101 4.296329 4 C s 75 3.226160 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.706376D-01
MO Center= 1.2D+00, -2.4D-02, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.673396 2 C s 160 9.156102 6 C px
276 -7.844276 13 H s 131 -7.537794 5 C px
159 -7.132510 6 C s 266 6.737838 12 H s
161 -5.895195 6 C py 44 5.659407 2 C px
101 -4.796053 4 C s 188 4.544031 7 C s
Vector 52 Occ=0.000000D+00 E= 2.747812D-01
MO Center= 5.5D-01, 3.4D-01, -8.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.162170 4 C s 130 -13.313816 5 C s
72 12.943416 3 C s 43 -12.678440 2 C s
159 -11.630121 6 C s 103 -9.473445 4 C py
131 7.594801 5 C px 132 -6.337964 5 C py
256 5.934748 11 H s 266 -4.879211 12 H s
Vector 53 Occ=0.000000D+00 E= 2.816406D-01
MO Center= 5.0D-01, -5.3D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 8.333425 7 C pz 46 -7.304501 2 C pz
162 -6.696347 6 C pz 72 5.999830 3 C s
133 5.648635 5 C pz 104 -5.580916 4 C pz
75 5.260251 3 C pz 101 -4.941812 4 C s
130 -4.848846 5 C s 73 3.658817 3 C px
Vector 54 Occ=0.000000D+00 E= 2.846623D-01
MO Center= 3.9D-01, -4.1D-02, -6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.808804 5 C s 72 -19.379433 3 C s
102 -8.861382 4 C px 161 -8.419501 6 C py
131 -8.275460 5 C px 132 7.688316 5 C py
103 7.453552 4 C py 188 -6.615268 7 C s
159 6.451648 6 C s 276 -6.257552 13 H s
Vector 55 Occ=0.000000D+00 E= 3.066175D-01
MO Center= 5.8D-01, -1.4D-01, 1.4D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.511794 2 C s 159 -65.345044 6 C s
130 -39.041515 5 C s 102 35.741526 4 C px
72 31.374307 3 C s 132 -27.853872 5 C py
73 24.777625 3 C px 189 23.290224 7 C px
103 -18.854089 4 C py 74 16.299914 3 C py
Vector 56 Occ=0.000000D+00 E= 3.152895D-01
MO Center= 1.1D+00, -6.4D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 78.636353 4 C s 159 -47.274152 6 C s
132 -41.110559 5 C py 188 -37.608809 7 C s
43 -35.122109 2 C s 160 -33.007590 6 C px
161 -24.346177 6 C py 130 22.697703 5 C s
72 17.623807 3 C s 45 -16.707636 2 C py
Vector 57 Occ=0.000000D+00 E= 3.272695D-01
MO Center= -3.5D-02, 2.8D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 49.256622 5 C s 101 -36.403782 4 C s
188 -36.256451 7 C s 43 20.324821 2 C s
72 -18.729382 3 C s 159 18.432474 6 C s
189 -13.627465 7 C px 45 12.781212 2 C py
160 -12.502171 6 C px 103 11.251709 4 C py
Vector 58 Occ=0.000000D+00 E= 3.392535D-01
MO Center= 3.1D-01, 8.3D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 61.326345 3 C s 188 -59.386060 7 C s
159 40.806851 6 C s 160 -37.089536 6 C px
102 31.962925 4 C px 132 -30.896925 5 C py
189 -28.050423 7 C px 101 -22.855835 4 C s
73 22.330489 3 C px 43 -14.322011 2 C s
Vector 59 Occ=0.000000D+00 E= 3.430723D-01
MO Center= 5.9D-03, 9.0D-02, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 65.657175 5 C s 43 58.397820 2 C s
188 -51.928398 7 C s 159 -36.880969 6 C s
161 -23.258023 6 C py 44 21.352714 2 C px
132 -20.811180 5 C py 74 16.914632 3 C py
101 -16.385969 4 C s 160 -16.288621 6 C px
Vector 60 Occ=0.000000D+00 E= 3.503084D-01
MO Center= 2.2D-02, 3.2D-01, 2.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -23.140285 7 C s 43 21.141628 2 C s
72 16.086308 3 C s 101 -15.781503 4 C s
73 15.284980 3 C px 102 14.953565 4 C px
132 -13.594043 5 C py 160 -9.912262 6 C px
159 -7.055816 6 C s 103 -5.945431 4 C py
Vector 61 Occ=0.000000D+00 E= 3.566300D-01
MO Center= -9.8D-02, 7.4D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.475406 3 C s 101 -20.940832 4 C s
73 19.972740 3 C px 188 -18.451102 7 C s
102 17.109351 4 C px 43 16.356610 2 C s
130 -13.660307 5 C s 132 -11.913535 5 C py
160 -7.896173 6 C px 103 -7.387801 4 C py
Vector 62 Occ=0.000000D+00 E= 3.801790D-01
MO Center= -9.2D-01, 1.7D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.915802 2 C s 130 19.691109 5 C s
101 -17.108900 4 C s 188 -13.881663 7 C s
72 -10.941969 3 C s 44 10.179662 2 C px
131 -8.459685 5 C px 189 -6.288723 7 C px
159 -6.188451 6 C s 161 -4.279060 6 C py
Vector 63 Occ=0.000000D+00 E= 3.997577D-01
MO Center= -8.6D-01, 3.5D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.673201 3 C s 188 -21.396309 7 C s
73 20.829074 3 C px 101 -17.701277 4 C s
102 14.651861 4 C px 159 12.109307 6 C s
132 -11.004905 5 C py 160 -10.730570 6 C px
43 9.578429 2 C s 189 -7.139077 7 C px
Vector 64 Occ=0.000000D+00 E= 4.108981D-01
MO Center= 5.1D-01, 3.0D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 46.725466 7 C s 132 31.468402 5 C py
160 28.309972 6 C px 102 -27.183450 4 C px
72 -25.671906 3 C s 130 -21.990366 5 C s
43 -21.495566 2 C s 189 15.345098 7 C px
159 12.455297 6 C s 73 -10.484377 3 C px
Vector 65 Occ=0.000000D+00 E= 4.168982D-01
MO Center= 2.5D-01, 8.0D-01, -1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.812168 2 C s 130 -18.595242 5 C s
74 16.559047 3 C py 102 13.715837 4 C px
159 -12.788074 6 C s 101 -12.659851 4 C s
72 11.231115 3 C s 131 -11.225522 5 C px
73 8.836451 3 C px 103 -8.199189 4 C py
Vector 66 Occ=0.000000D+00 E= 4.207114D-01
MO Center= 9.3D-01, 1.8D+00, -5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.817639 6 C s 188 -19.578536 7 C s
103 17.260934 4 C py 101 -16.394226 4 C s
130 12.475344 5 C s 256 -11.812430 11 H s
189 -10.420605 7 C px 74 -10.327952 3 C py
102 9.731503 4 C px 131 -9.580304 5 C px
Vector 67 Occ=0.000000D+00 E= 4.413335D-01
MO Center= 5.3D-01, 1.6D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.983266 5 C s 72 -29.152823 3 C s
43 25.092192 2 C s 159 -21.181227 6 C s
161 -14.549087 6 C py 131 -14.438656 5 C px
188 -12.268584 7 C s 73 -11.472343 3 C px
44 9.862175 2 C px 103 7.086541 4 C py
Vector 68 Occ=0.000000D+00 E= 4.471450D-01
MO Center= 8.2D-01, -7.0D-01, -8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.788388 2 C s 130 16.079845 5 C s
161 -13.835653 6 C py 159 -13.022980 6 C s
131 -11.770912 5 C px 188 -11.322542 7 C s
276 -8.868594 13 H s 44 6.494335 2 C px
266 5.846420 12 H s 72 -5.533607 3 C s
Vector 69 Occ=0.000000D+00 E= 4.489693D-01
MO Center= -7.8D-01, -5.5D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.795100 5 C s 188 -21.912997 7 C s
189 -12.243113 7 C px 101 -10.932883 4 C s
161 -8.854107 6 C py 44 7.843665 2 C px
160 -7.302117 6 C px 14 6.761343 1 O s
43 6.772499 2 C s 235 -5.264197 9 H s
Vector 70 Occ=0.000000D+00 E= 4.735080D-01
MO Center= -8.8D-01, -5.9D-01, 7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.207619 2 C s 72 -33.491502 3 C s
130 26.151690 5 C s 101 -20.061521 4 C s
132 16.116343 5 C py 160 16.036519 6 C px
14 -10.755010 1 O s 102 -10.516867 4 C px
131 -10.310204 5 C px 188 9.428713 7 C s
Vector 71 Occ=0.000000D+00 E= 4.808657D-01
MO Center= -1.4D+00, -1.1D+00, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.308200 2 C s 101 -13.051065 4 C s
72 -12.328473 3 C s 159 -11.365159 6 C s
160 10.876653 6 C px 188 8.736453 7 C s
190 -8.205098 7 C py 189 6.608530 7 C px
132 6.515419 5 C py 131 -5.804491 5 C px
Vector 72 Occ=0.000000D+00 E= 4.887980D-01
MO Center= -1.1D+00, -1.5D+00, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.938891 2 C s 101 -15.888900 4 C s
72 -11.993717 3 C s 160 9.565326 6 C px
159 -7.515068 6 C s 188 7.199029 7 C s
132 6.811614 5 C py 46 -6.479053 2 C pz
189 5.916994 7 C px 191 5.783494 7 C pz
Vector 73 Occ=0.000000D+00 E= 4.981664D-01
MO Center= -1.2D-01, -6.5D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.220659 4 C s 159 -34.031540 6 C s
103 -16.850824 4 C py 45 -15.031094 2 C py
130 -13.826254 5 C s 132 -12.534754 5 C py
189 12.265335 7 C px 72 11.731637 3 C s
161 -9.485820 6 C py 43 -7.625826 2 C s
Vector 74 Occ=0.000000D+00 E= 5.042258D-01
MO Center= 1.8D-01, -1.5D-01, -9.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.676022 2 C s 101 -34.271327 4 C s
188 -26.494623 7 C s 130 24.605190 5 C s
102 13.853596 4 C px 131 -11.932706 5 C px
189 -10.972775 7 C px 45 10.789872 2 C py
73 9.775650 3 C px 44 7.235860 2 C px
Vector 75 Occ=0.000000D+00 E= 5.234974D-01
MO Center= 6.1D-02, -1.4D-01, 2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.964315 5 C s 44 9.067166 2 C px
161 -8.925747 6 C py 189 -7.694851 7 C px
73 -6.305308 3 C px 72 -5.746141 3 C s
276 -4.694652 13 H s 160 4.316430 6 C px
190 4.315919 7 C py 126 4.084473 5 C s
Vector 76 Occ=0.000000D+00 E= 5.462533D-01
MO Center= 3.0D-01, -3.5D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.734818 6 C s 101 -17.247027 4 C s
188 -14.446354 7 C s 189 -9.814021 7 C px
43 -8.303385 2 C s 73 7.659317 3 C px
72 7.223877 3 C s 45 6.777641 2 C py
44 -4.762349 2 C px 184 4.581726 7 C s
Vector 77 Occ=0.000000D+00 E= 5.509057D-01
MO Center= 6.9D-03, -6.1D-02, 4.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.157006 2 C s 188 -30.837435 7 C s
130 21.208953 5 C s 159 -20.108779 6 C s
132 -16.515428 5 C py 102 15.132410 4 C px
101 -13.555969 4 C s 73 13.414247 3 C px
161 -13.363284 6 C py 160 -9.260943 6 C px
Vector 78 Occ=0.000000D+00 E= 5.648880D-01
MO Center= 3.1D-01, -2.0D-01, 4.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.958776 2 C s 159 -33.680608 6 C s
189 13.040551 7 C px 126 6.592787 5 C s
132 -6.277386 5 C py 190 -5.878289 7 C py
102 5.601484 4 C px 72 -5.554980 3 C s
14 -5.283997 1 O s 73 5.099215 3 C px
Vector 79 Occ=0.000000D+00 E= 5.955591D-01
MO Center= -2.5D-01, -1.0D-01, 3.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.235985 1 O s 159 5.871783 6 C s
43 -5.177235 2 C s 189 -5.095471 7 C px
39 -5.019065 2 C s 131 -4.858961 5 C px
44 4.470994 2 C px 103 4.182216 4 C py
217 -4.141162 8 O s 74 -3.880051 3 C py
Vector 80 Occ=0.000000D+00 E= 5.984267D-01
MO Center= 6.1D-01, 3.9D-01, -8.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.670610 4 C s 159 -9.071806 6 C s
72 8.297490 3 C s 155 7.960087 6 C s
43 -7.444849 2 C s 130 -6.474080 5 C s
68 -6.420461 3 C s 184 4.899644 7 C s
132 -4.475057 5 C py 217 -4.315934 8 O s
Vector 81 Occ=0.000000D+00 E= 6.091124D-01
MO Center= 5.5D-01, 4.4D-01, -1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.789553 5 C s 72 -10.894904 3 C s
43 8.465926 2 C s 159 -7.421648 6 C s
184 7.258256 7 C s 68 6.215759 3 C s
39 5.745159 2 C s 14 -5.238900 1 O s
103 4.393435 4 C py 126 -3.425321 5 C s
Vector 82 Occ=0.000000D+00 E= 6.326251D-01
MO Center= 8.7D-01, 3.7D-01, -5.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.467788 2 C s 101 -6.217738 4 C s
159 -5.549008 6 C s 73 4.544420 3 C px
102 4.551185 4 C px 131 -4.353582 5 C px
130 -4.194468 5 C s 160 4.088159 6 C px
74 3.426178 3 C py 190 -3.373626 7 C py
Vector 83 Occ=0.000000D+00 E= 6.404067D-01
MO Center= 1.0D+00, 7.8D-01, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.399888 4 C s 43 3.223953 2 C s
72 3.096027 3 C s 102 1.887439 4 C px
73 1.774199 3 C px 159 1.610759 6 C s
155 -1.456003 6 C s 188 -1.408584 7 C s
74 1.341195 3 C py 184 1.311543 7 C s
Vector 84 Occ=0.000000D+00 E= 6.489465D-01
MO Center= -4.1D-01, 8.1D-01, 3.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.536463 3 C s 159 17.657617 6 C s
188 -13.695989 7 C s 160 -10.162856 6 C px
43 -9.383573 2 C s 189 -8.386804 7 C px
101 -7.848560 4 C s 97 7.418658 4 C s
132 -6.893255 5 C py 73 6.655408 3 C px
Vector 85 Occ=0.000000D+00 E= 6.759570D-01
MO Center= -1.6D-02, 7.7D-01, -3.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.793373 4 C s 68 -9.325259 3 C s
126 -8.388458 5 C s 130 6.660947 5 C s
73 -5.784085 3 C px 246 -5.094468 10 H s
74 4.911375 3 C py 159 -4.738491 6 C s
103 -4.179184 4 C py 101 4.151590 4 C s
Vector 86 Occ=0.000000D+00 E= 6.847110D-01
MO Center= 4.2D-01, 7.5D-01, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.193302 6 C s 43 11.972910 2 C s
72 -7.499903 3 C s 189 6.503767 7 C px
188 6.362646 7 C s 126 -5.467271 5 C s
160 4.230626 6 C px 155 3.414413 6 C s
190 -3.045735 7 C py 161 2.954081 6 C py
Vector 87 Occ=0.000000D+00 E= 6.921875D-01
MO Center= 4.7D-01, 6.4D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.882538 2 C s 159 -16.931544 6 C s
126 -7.757048 5 C s 189 7.366538 7 C px
130 -6.519565 5 C s 188 6.549257 7 C s
103 -6.115197 4 C py 74 5.118124 3 C py
184 -5.139560 7 C s 73 5.007612 3 C px
Vector 88 Occ=0.000000D+00 E= 6.967138D-01
MO Center= 1.0D+00, 2.2D-01, -1.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.707736 2 C s 159 -12.628402 6 C s
188 7.194288 7 C s 189 6.864154 7 C px
160 5.470794 6 C px 126 -5.257007 5 C s
72 -4.730625 3 C s 101 -4.589626 4 C s
130 -4.007102 5 C s 190 -3.767866 7 C py
Vector 89 Occ=0.000000D+00 E= 7.206072D-01
MO Center= 4.9D-01, 2.3D-01, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.783745 6 C s 101 -8.470251 4 C s
43 -7.052853 2 C s 130 -6.674552 5 C s
68 -5.919976 3 C s 132 4.553191 5 C py
155 -4.534510 6 C s 39 4.413555 2 C s
72 3.837831 3 C s 45 3.176380 2 C py
Vector 90 Occ=0.000000D+00 E= 7.287738D-01
MO Center= 3.5D-01, 7.0D-01, -2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.494164 6 C s 101 -24.053660 4 C s
132 10.147889 5 C py 68 -9.607261 3 C s
45 8.440073 2 C py 73 7.170101 3 C px
155 -7.063505 6 C s 130 -6.395061 5 C s
184 5.927534 7 C s 74 -4.786051 3 C py
Vector 91 Occ=0.000000D+00 E= 7.349777D-01
MO Center= 1.5D-01, 6.9D-01, -2.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.405149 3 C s 130 -22.451803 5 C s
102 13.870353 4 C px 132 -11.752898 5 C py
73 9.624378 3 C px 103 -9.304741 4 C py
160 -9.206082 6 C px 188 -8.129874 7 C s
39 7.082976 2 C s 43 -5.913264 2 C s
Vector 92 Occ=0.000000D+00 E= 7.525640D-01
MO Center= 2.7D-01, 1.6D-01, -2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.125480 2 C s 188 -25.473601 7 C s
130 23.216207 5 C s 101 -20.488272 4 C s
39 -12.126564 2 C s 102 10.826905 4 C px
189 -9.286349 7 C px 44 8.807415 2 C px
131 -7.970027 5 C px 132 -7.890628 5 C py
Vector 93 Occ=0.000000D+00 E= 7.683157D-01
MO Center= 8.1D-02, 3.7D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.348594 7 C s 130 -4.582861 5 C s
159 -3.636807 6 C s 189 3.590532 7 C px
160 2.509697 6 C px 68 2.324450 3 C s
101 2.267226 4 C s 131 1.798167 5 C px
75 -1.599441 3 C pz 104 1.575724 4 C pz
Vector 94 Occ=0.000000D+00 E= 7.717239D-01
MO Center= 4.3D-01, 5.4D-01, -2.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.973171 7 C s 130 -13.245860 5 C s
160 8.440468 6 C px 189 8.462257 7 C px
132 8.363511 5 C py 102 -7.353348 4 C px
43 -5.695427 2 C s 101 5.154232 4 C s
44 -4.820647 2 C px 161 4.783632 6 C py
Vector 95 Occ=0.000000D+00 E= 7.835698D-01
MO Center= 6.5D-01, 4.4D-01, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.229936 2 C s 43 -7.164232 2 C s
68 -4.733679 3 C s 101 4.000577 4 C s
130 3.528389 5 C s 74 -3.251767 3 C py
188 -2.946312 7 C s 73 -2.840069 3 C px
159 2.820429 6 C s 189 -2.665204 7 C px
Vector 96 Occ=0.000000D+00 E= 7.895101D-01
MO Center= 1.2D+00, 3.6D-01, -7.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.595687 5 C s 188 -22.180821 7 C s
159 18.205175 6 C s 97 15.986596 4 C s
101 -15.034314 4 C s 189 -12.359581 7 C px
160 -11.415738 6 C px 126 -9.735790 5 C s
103 7.237762 4 C py 68 -5.732493 3 C s
Vector 97 Occ=0.000000D+00 E= 7.990213D-01
MO Center= 8.9D-01, 9.2D-01, -9.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.618046 2 C s 101 -21.556121 4 C s
130 19.986206 5 C s 188 -18.821978 7 C s
97 13.538332 4 C s 131 -12.408886 5 C px
74 12.156848 3 C py 102 11.567301 4 C px
155 -9.159132 6 C s 126 -8.919725 5 C s
Vector 98 Occ=0.000000D+00 E= 8.095690D-01
MO Center= 7.5D-01, 6.9D-01, -3.4D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.984791 2 C s 102 10.032212 4 C px
72 9.849815 3 C s 132 -8.589449 5 C py
126 7.779791 5 C s 160 -6.575009 6 C px
130 -5.761656 5 C s 155 -5.591908 6 C s
255 -5.298004 11 H s 14 -5.008271 1 O s
Vector 99 Occ=0.000000D+00 E= 8.188632D-01
MO Center= 3.8D-01, 3.6D-02, -3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.426421 5 C s 43 13.343548 2 C s
159 -10.284450 6 C s 126 -8.588151 5 C s
72 -8.409326 3 C s 68 7.343756 3 C s
131 -6.477039 5 C px 155 6.423887 6 C s
188 -5.148131 7 C s 184 -5.054385 7 C s
Vector 100 Occ=0.000000D+00 E= 8.207493D-01
MO Center= 1.2D+00, 2.2D-01, 2.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.454159 6 C s 72 30.851098 3 C s
130 -25.519033 5 C s 43 -25.006287 2 C s
131 14.601347 5 C px 160 -13.805827 6 C px
73 13.359018 3 C px 155 -12.102613 6 C s
126 10.120719 5 C s 102 9.142804 4 C px
Vector 101 Occ=0.000000D+00 E= 8.252373D-01
MO Center= 9.7D-02, -3.6D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.243907 7 C s 101 16.124631 4 C s
43 -14.618972 2 C s 39 -8.034704 2 C s
68 7.514418 3 C s 97 -6.389157 4 C s
45 -5.940999 2 C py 180 -5.418734 7 C s
217 -5.263109 8 O s 102 -4.516027 4 C px
Vector 102 Occ=0.000000D+00 E= 8.320555D-01
MO Center= 9.0D-01, 1.9D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.642437 2 C s 159 -13.874792 6 C s
160 11.358225 6 C px 188 10.200775 7 C s
126 9.076153 5 C s 68 -8.857834 3 C s
101 -7.407062 4 C s 74 7.161048 3 C py
189 5.846339 7 C px 103 -5.276554 4 C py
Vector 103 Occ=0.000000D+00 E= 8.570496D-01
MO Center= 1.7D-01, 1.7D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.117616 7 C s 155 -7.127770 6 C s
130 4.395766 5 C s 43 -3.260767 2 C s
185 3.244452 7 C px 188 -2.936447 7 C s
68 -2.673355 3 C s 156 2.662980 6 C px
102 -2.580835 4 C px 126 -2.395932 5 C s
Vector 104 Occ=0.000000D+00 E= 8.695435D-01
MO Center= 8.1D-01, 5.8D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.324622 7 C s 155 -4.322759 6 C s
132 3.037832 5 C py 72 -2.716659 3 C s
184 2.667002 7 C s 189 2.566427 7 C px
160 2.519244 6 C px 97 2.407002 4 C s
130 -2.273502 5 C s 102 -2.151884 4 C px
Vector 105 Occ=0.000000D+00 E= 8.850838D-01
MO Center= 3.3D-01, 2.8D-02, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.000622 7 C s 43 -13.303982 2 C s
130 -10.109190 5 C s 68 9.957912 3 C s
101 9.954445 4 C s 102 -7.983535 4 C px
132 7.717435 5 C py 184 -6.905672 7 C s
73 -6.026126 3 C px 160 6.031579 6 C px
Vector 106 Occ=0.000000D+00 E= 8.959449D-01
MO Center= 7.7D-01, 3.7D-01, -7.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.702516 7 C s 72 -9.824764 3 C s
132 9.637984 5 C py 102 -9.118148 4 C px
160 7.437380 6 C px 155 -7.272702 6 C s
189 6.981094 7 C px 43 -6.483054 2 C s
73 -6.068896 3 C px 130 -6.076028 5 C s
Vector 107 Occ=0.000000D+00 E= 9.290258D-01
MO Center= -3.3D-01, 3.2D-01, -1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.851853 7 C s 130 -9.658144 5 C s
155 -7.622212 6 C s 132 6.099426 5 C py
161 5.942813 6 C py 160 5.593197 6 C px
39 5.439219 2 C s 189 4.843648 7 C px
40 3.869620 2 C px 102 -3.422847 4 C px
Vector 108 Occ=0.000000D+00 E= 9.427254D-01
MO Center= 7.5D-01, 3.1D-01, -8.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.685574 3 C s 159 -10.334327 6 C s
101 9.387662 4 C s 39 9.044812 2 C s
68 -8.824200 3 C s 155 8.242211 6 C s
126 -8.135679 5 C s 103 -7.775710 4 C py
184 -7.581279 7 C s 97 7.523385 4 C s
Vector 109 Occ=0.000000D+00 E= 9.527144D-01
MO Center= 6.4D-01, 4.6D-01, -6.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.713706 7 C s 39 9.473158 2 C s
159 8.772602 6 C s 97 7.796128 4 C s
126 -7.652751 5 C s 72 -7.374633 3 C s
68 -7.003471 3 C s 132 7.001667 5 C py
155 7.015800 6 C s 41 6.533557 2 C py
Vector 110 Occ=0.000000D+00 E= 9.615962D-01
MO Center= 3.2D-01, 1.3D-01, 3.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.593197 4 C s 130 -4.139396 5 C s
97 -3.720112 4 C s 72 3.668125 3 C s
159 -3.570213 6 C s 68 3.064656 3 C s
41 -2.821903 2 C py 43 -2.765784 2 C s
126 2.658189 5 C s 103 -2.418248 4 C py
Vector 111 Occ=0.000000D+00 E= 1.001446D+00
MO Center= 5.4D-02, 2.3D-01, -5.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.014643 2 C s 101 -6.032892 4 C s
184 5.636282 7 C s 41 4.057323 2 C py
155 -4.053197 6 C s 130 2.915245 5 C s
72 -2.748611 3 C s 68 -2.628731 3 C s
103 2.592375 4 C py 45 2.360256 2 C py
Vector 112 Occ=0.000000D+00 E= 1.016830D+00
MO Center= -1.7D-03, 2.9D-01, 3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.340095 4 C s 159 -14.257652 6 C s
39 10.386680 2 C s 73 -8.855621 3 C px
72 -8.435920 3 C s 184 8.453911 7 C s
130 7.969391 5 C s 45 -6.338816 2 C py
102 -5.511560 4 C px 161 -5.419548 6 C py
Vector 113 Occ=0.000000D+00 E= 1.041099D+00
MO Center= 8.2D-02, 3.8D-01, -5.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.027950 4 C s 43 -3.358921 2 C s
184 2.799205 7 C s 39 2.469711 2 C s
68 -2.457623 3 C s 41 2.123674 2 C py
73 -2.001547 3 C px 70 1.698767 3 C py
71 -1.507276 3 C pz 45 -1.470710 2 C py
Vector 114 Occ=0.000000D+00 E= 1.072336D+00
MO Center= -5.2D-01, 5.5D-01, 2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.647727 2 C s 188 8.564698 7 C s
72 -8.271868 3 C s 39 7.844265 2 C s
159 -7.058034 6 C s 189 6.445623 7 C px
160 5.715915 6 C px 14 -5.416427 1 O s
101 -5.075027 4 C s 132 4.280804 5 C py
Vector 115 Occ=0.000000D+00 E= 1.096270D+00
MO Center= -3.8D-01, -3.5D-03, 9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.721569 2 C s 41 -14.064710 2 C py
185 13.919904 7 C px 130 13.353535 5 C s
39 10.047485 2 C s 159 -9.525084 6 C s
155 -9.075086 6 C s 188 -8.911174 7 C s
184 -7.752948 7 C s 156 6.630302 6 C px
Vector 116 Occ=0.000000D+00 E= 1.117128D+00
MO Center= 4.4D-01, -1.8D-01, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.322647 4 C s 186 -9.616216 7 C py
159 -7.177001 6 C s 39 5.949621 2 C s
41 -5.364208 2 C py 68 5.335925 3 C s
157 5.185217 6 C py 99 5.143583 4 C py
217 -4.415158 8 O s 97 -4.027771 4 C s
Vector 117 Occ=0.000000D+00 E= 1.129056D+00
MO Center= -5.8D-02, 1.1D-01, -2.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.370164 2 C s 101 -10.275692 4 C s
130 9.573291 5 C s 14 -8.794801 1 O s
40 -8.644532 2 C px 68 8.269212 3 C s
72 -6.893969 3 C s 157 5.644104 6 C py
126 -5.476373 5 C s 70 -5.100326 3 C py
Vector 118 Occ=0.000000D+00 E= 1.148853D+00
MO Center= 7.6D-01, 5.5D-01, -7.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.214122 4 C s 130 5.146635 5 C s
186 5.133591 7 C py 101 -4.893429 4 C s
43 4.554333 2 C s 39 -4.237156 2 C s
184 4.077437 7 C s 188 -3.306089 7 C s
41 2.390238 2 C py 99 -2.327263 4 C py
Vector 119 Occ=0.000000D+00 E= 1.171331D+00
MO Center= 4.9D-01, 2.9D-01, 8.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.773518 2 C s 97 -5.252625 4 C s
186 -4.875644 7 C py 101 4.256419 4 C s
184 -4.117589 7 C s 41 -3.149477 2 C py
43 -2.573955 2 C s 40 2.418448 2 C px
155 -2.152039 6 C s 159 -2.079020 6 C s
Vector 120 Occ=0.000000D+00 E= 1.187006D+00
MO Center= 9.7D-01, 2.1D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.713858 2 C s 101 2.314050 4 C s
186 -1.817377 7 C py 159 -1.420414 6 C s
129 -1.261231 5 C pz 69 1.243623 3 C px
40 1.234752 2 C px 156 1.240355 6 C px
158 1.171540 6 C pz 70 1.139299 3 C py
Vector 121 Occ=0.000000D+00 E= 1.193739D+00
MO Center= 1.1D-01, 4.8D-01, -2.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.129933 7 C s 72 5.986817 3 C s
10 -4.436468 1 O s 101 -3.922211 4 C s
73 3.898532 3 C px 102 3.616648 4 C px
132 -3.306824 5 C py 160 -3.301226 6 C px
189 -2.780454 7 C px 126 -2.713571 5 C s
Vector 122 Occ=0.000000D+00 E= 1.214868D+00
MO Center= 4.4D-01, 6.0D-01, -8.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.967263 7 C s 72 -4.009212 3 C s
97 3.870776 4 C s 132 3.502552 5 C py
160 3.452271 6 C px 189 3.377564 7 C px
14 -3.277400 1 O s 10 3.078502 1 O s
155 3.069294 6 C s 102 -2.963287 4 C px
Vector 123 Occ=0.000000D+00 E= 1.237165D+00
MO Center= -1.8D+00, 1.6D-02, 3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.236061 4 C s 126 -9.902015 5 C s
68 -9.102657 3 C s 155 8.753753 6 C s
130 8.636040 5 C s 14 7.756032 1 O s
44 7.573449 2 C px 184 -7.247771 7 C s
72 -5.720897 3 C s 186 -5.593672 7 C py
Vector 124 Occ=0.000000D+00 E= 1.258228D+00
MO Center= 5.4D-02, -1.7D-02, -6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.458522 4 C s 68 -10.615726 3 C s
155 9.775730 6 C s 126 -8.870799 5 C s
188 8.330852 7 C s 39 6.078236 2 C s
72 -5.950410 3 C s 132 5.964271 5 C py
43 -5.408379 2 C s 99 -4.900130 4 C py
Vector 125 Occ=0.000000D+00 E= 1.271045D+00
MO Center= -5.4D-02, 3.6D-01, -6.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.805771 3 C s 97 -9.983668 4 C s
43 5.814440 2 C s 126 5.740068 5 C s
188 -5.623945 7 C s 39 -4.800637 2 C s
130 4.809679 5 C s 101 -4.491631 4 C s
70 -3.664781 3 C py 69 3.625613 3 C px
Vector 126 Occ=0.000000D+00 E= 1.276368D+00
MO Center= -2.3D-01, -1.1D+00, 8.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.757098 6 C s 184 -24.684036 7 C s
39 24.443867 2 C s 126 -24.283379 5 C s
68 -21.947584 3 C s 97 21.542137 4 C s
40 12.391284 2 C px 186 -12.382276 7 C py
127 10.843576 5 C px 70 9.685961 3 C py
Vector 127 Occ=0.000000D+00 E= 1.284539D+00
MO Center= -1.7D-01, 2.9D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.036923 3 C s 97 -16.781369 4 C s
39 -16.477232 2 C s 126 15.923923 5 C s
155 -14.150085 6 C s 184 13.676208 7 C s
127 -8.762074 5 C px 130 7.820962 5 C s
40 -7.514051 2 C px 70 -7.387359 3 C py
Vector 128 Occ=0.000000D+00 E= 1.296896D+00
MO Center= -1.1D-01, -1.9D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.731517 7 C s 43 -13.349216 2 C s
39 12.556169 2 C s 101 9.957208 4 C s
155 8.749970 6 C s 130 -8.537014 5 C s
188 8.187768 7 C s 126 -7.425601 5 C s
97 7.245493 4 C s 10 -6.387413 1 O s
Vector 129 Occ=0.000000D+00 E= 1.307797D+00
MO Center= 7.8D-03, 2.6D-01, 3.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.927121 7 C s 126 14.264588 5 C s
155 -12.280571 6 C s 97 -11.449528 4 C s
39 -7.973642 2 C s 68 6.661443 3 C s
127 -6.620393 5 C px 157 -6.554022 6 C py
130 6.221981 5 C s 43 6.191024 2 C s
Vector 130 Occ=0.000000D+00 E= 1.331347D+00
MO Center= -3.0D-01, 1.8D-01, 6.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.336413 3 C s 97 -17.977536 4 C s
126 16.289631 5 C s 39 -15.403403 2 C s
155 -14.874257 6 C s 72 -11.339841 3 C s
43 10.022129 2 C s 99 9.211101 4 C py
70 -8.718719 3 C py 184 8.242040 7 C s
Vector 131 Occ=0.000000D+00 E= 1.347047D+00
MO Center= -3.2D-01, 6.0D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.404189 3 C s 155 -8.735177 6 C s
40 -5.714739 2 C px 70 -5.233734 3 C py
185 5.117792 7 C px 184 4.744663 7 C s
64 -4.671100 3 C s 44 -4.116540 2 C px
188 4.128481 7 C s 14 -3.984318 1 O s
Vector 132 Occ=0.000000D+00 E= 1.364424D+00
MO Center= -6.3D-01, -1.6D+00, 9.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.323648 2 C s 101 -3.057281 4 C s
191 2.902992 7 C pz 155 -2.822107 6 C s
97 2.759742 4 C s 10 2.634827 1 O s
68 2.394764 3 C s 46 -2.355835 2 C pz
184 -2.287700 7 C s 216 2.013938 8 O pz
Vector 133 Occ=0.000000D+00 E= 1.379111D+00
MO Center= -5.5D-02, 2.3D-01, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.984000 4 C s 184 -12.518412 7 C s
43 10.544877 2 C s 101 -7.120174 4 C s
10 7.007396 1 O s 40 6.192470 2 C px
69 -5.784576 3 C px 72 -5.722494 3 C s
39 -5.685008 2 C s 68 -5.555653 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385839D+00
MO Center= 5.2D-01, 1.5D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.414175 2 C s 126 15.014527 5 C s
159 -13.034012 6 C s 39 -9.115909 2 C s
130 -4.320774 5 C s 102 4.231646 4 C px
98 -4.021251 4 C px 127 -3.953003 5 C px
160 3.920169 6 C px 74 3.886687 3 C py
Vector 135 Occ=0.000000D+00 E= 1.408565D+00
MO Center= 3.4D-01, 2.6D-02, -4.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.403883 6 C s 155 -7.111303 6 C s
39 -5.953538 2 C s 126 5.778345 5 C s
101 -5.636008 4 C s 68 5.050128 3 C s
43 -3.777685 2 C s 184 3.322277 7 C s
186 3.197468 7 C py 130 -3.111200 5 C s
Vector 136 Occ=0.000000D+00 E= 1.417336D+00
MO Center= 3.8D-01, 1.8D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.287239 5 C s 159 9.511252 6 C s
155 -8.042821 6 C s 39 -6.949820 2 C s
68 6.357618 3 C s 130 -6.000639 5 C s
101 -5.498032 4 C s 97 -4.544523 4 C s
40 -4.419823 2 C px 43 -4.315311 2 C s
Vector 137 Occ=0.000000D+00 E= 1.424880D+00
MO Center= -4.3D-02, 1.0D-01, -1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.753411 6 C s 43 -15.111835 2 C s
72 9.315575 3 C s 130 -8.559589 5 C s
155 -7.752177 6 C s 126 5.777879 5 C s
10 -5.250362 1 O s 189 -5.116115 7 C px
184 4.758226 7 C s 101 -4.690390 4 C s
Vector 138 Occ=0.000000D+00 E= 1.435348D+00
MO Center= -5.2D-01, -1.6D+00, 6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.373680 6 C s 43 17.182256 2 C s
189 9.587833 7 C px 188 7.406495 7 C s
97 4.716960 4 C s 72 -4.642065 3 C s
160 4.283691 6 C px 190 -4.066651 7 C py
39 -3.377326 2 C s 155 3.077840 6 C s
Vector 139 Occ=0.000000D+00 E= 1.440570D+00
MO Center= 1.2D+00, 4.7D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.688817 5 C s 97 13.951471 4 C s
72 -9.102138 3 C s 155 8.729297 6 C s
128 -7.881106 5 C py 99 -7.130827 4 C py
156 -6.882545 6 C px 132 5.982124 5 C py
102 -5.933111 4 C px 130 5.429646 5 C s
Vector 140 Occ=0.000000D+00 E= 1.463708D+00
MO Center= 1.3D-01, 1.6D-01, 1.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.089140 6 C s 130 3.045335 5 C s
43 2.110411 2 C s 159 -2.115825 6 C s
126 -1.962371 5 C s 68 -1.822398 3 C s
184 1.779759 7 C s 142 1.566739 5 C dxz
188 -1.488836 7 C s 72 -1.422986 3 C s
Vector 141 Occ=0.000000D+00 E= 1.474416D+00
MO Center= 7.9D-01, 4.8D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.950007 4 C s 39 13.153683 2 C s
184 -12.140778 7 C s 68 -11.726644 3 C s
186 -9.318399 7 C py 40 7.762838 2 C px
69 -5.913323 3 C px 101 -5.133952 4 C s
126 -5.006054 5 C s 72 4.817755 3 C s
Vector 142 Occ=0.000000D+00 E= 1.493918D+00
MO Center= 3.3D-01, 6.4D-01, -2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 20.785708 4 C s 155 17.624344 6 C s
126 -17.408980 5 C s 68 -15.163335 3 C s
69 -14.359098 3 C px 98 -13.203403 4 C px
43 12.899389 2 C s 188 -12.585728 7 C s
186 -11.471290 7 C py 132 -10.100213 5 C py
Vector 143 Occ=0.000000D+00 E= 1.501252D+00
MO Center= 1.2D+00, 7.6D-01, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.408298 7 C s 68 8.570499 3 C s
126 7.764866 5 C s 159 5.439294 6 C s
39 -5.280459 2 C s 128 -4.969074 5 C py
156 -4.609167 6 C px 155 -4.188713 6 C s
157 -4.139453 6 C py 188 3.640392 7 C s
Vector 144 Occ=0.000000D+00 E= 1.519646D+00
MO Center= 7.7D-01, 2.9D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.562042 2 C s 184 -7.530609 7 C s
43 -6.559582 2 C s 188 6.524333 7 C s
98 4.672124 4 C px 101 4.502101 4 C s
128 -4.255336 5 C py 186 -4.048847 7 C py
72 -3.894713 3 C s 73 -3.770655 3 C px
Vector 145 Occ=0.000000D+00 E= 1.524677D+00
MO Center= 6.3D-01, -1.9D-01, -3.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.717782 7 C s 155 -14.506459 6 C s
126 13.087982 5 C s 186 10.653497 7 C py
68 -10.438011 3 C s 41 9.377141 2 C py
159 8.953111 6 C s 39 -7.267929 2 C s
157 -6.395380 6 C py 189 -4.827886 7 C px
Vector 146 Occ=0.000000D+00 E= 1.539362D+00
MO Center= 8.6D-01, 5.3D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.778654 3 C s 97 -15.819444 4 C s
39 -14.968133 2 C s 126 12.527181 5 C s
40 -9.008860 2 C px 99 8.889699 4 C py
70 -8.419309 3 C py 132 -6.618871 5 C py
186 6.138958 7 C py 213 6.014453 8 O s
Vector 147 Occ=0.000000D+00 E= 1.549053D+00
MO Center= 1.5D-01, 7.3D-01, -5.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.472212 2 C s 43 10.343875 2 C s
155 -9.191660 6 C s 102 7.280312 4 C px
72 6.829210 3 C s 159 -6.612599 6 C s
185 6.231529 7 C px 156 5.619158 6 C px
74 5.189026 3 C py 132 -4.999536 5 C py
Vector 148 Occ=0.000000D+00 E= 1.576234D+00
MO Center= 4.0D-01, 1.7D-02, -4.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.398338 7 C s 39 13.770424 2 C s
160 10.472283 6 C px 130 -9.089524 5 C s
126 8.752387 5 C s 189 7.742626 7 C px
159 -7.430794 6 C s 72 -6.425967 3 C s
10 5.958116 1 O s 68 -5.813340 3 C s
Vector 149 Occ=0.000000D+00 E= 1.594178D+00
MO Center= -6.8D-01, 8.5D-01, 5.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.317082 6 C s 130 8.182861 5 C s
41 7.598863 2 C py 97 5.975784 4 C s
73 -5.635622 3 C px 43 -5.401592 2 C s
186 5.104567 7 C py 70 4.831326 3 C py
184 4.733059 7 C s 128 -4.281832 5 C py
Vector 150 Occ=0.000000D+00 E= 1.606858D+00
MO Center= 9.1D-01, 4.7D-03, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -15.002049 7 C py 184 -14.458378 7 C s
39 13.739986 2 C s 40 11.905544 2 C px
213 -9.960188 8 O s 155 9.903099 6 C s
43 -9.312958 2 C s 126 7.668514 5 C s
68 -7.581336 3 C s 10 6.470579 1 O s
Vector 151 Occ=0.000000D+00 E= 1.640068D+00
MO Center= 2.6D-01, 1.6D-01, -3.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.105171 2 C s 68 -14.184745 3 C s
184 -13.206348 7 C s 97 9.843156 4 C s
43 -9.105619 2 C s 185 8.386432 7 C px
41 -7.550479 2 C py 131 5.795661 5 C px
155 5.721743 6 C s 130 -5.465784 5 C s
Vector 152 Occ=0.000000D+00 E= 1.649240D+00
MO Center= 2.7D-01, 9.1D-02, 1.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.354531 2 C s 184 -20.957147 7 C s
155 17.270736 6 C s 130 -14.943539 5 C s
188 13.555637 7 C s 185 -13.240056 7 C px
68 -12.226143 3 C s 43 -11.847130 2 C s
101 11.183927 4 C s 156 -11.113584 6 C px
Vector 153 Occ=0.000000D+00 E= 1.664913D+00
MO Center= 4.4D-01, 2.6D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.820481 6 C s 155 -8.739781 6 C s
72 8.625936 3 C s 97 8.288667 4 C s
101 -6.934287 4 C s 68 -6.788843 3 C s
126 5.713480 5 C s 184 5.574790 7 C s
102 4.962311 4 C px 130 -4.901436 5 C s
Vector 154 Occ=0.000000D+00 E= 1.672684D+00
MO Center= 3.2D-01, 5.9D-01, -2.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.176713 6 C s 155 -9.876587 6 C s
101 -9.726484 4 C s 188 -8.589986 7 C s
72 8.484078 3 C s 184 8.380763 7 C s
97 7.686013 4 C s 68 -7.489847 3 C s
43 -6.658690 2 C s 160 -6.238300 6 C px
Vector 155 Occ=0.000000D+00 E= 1.701136D+00
MO Center= 9.3D-01, 4.0D-01, -7.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.796178 5 C dxz 115 -2.356174 4 C dyz
173 1.986664 6 C dyz 86 1.597272 3 C dyz
39 -1.411122 2 C s 113 -1.377783 4 C dxz
184 1.358985 7 C s 133 1.297784 5 C pz
162 -1.265557 6 C pz 84 -1.255357 3 C dxz
Vector 156 Occ=0.000000D+00 E= 1.709219D+00
MO Center= 3.6D-01, 1.4D-02, -4.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.100010 2 C s 130 13.644028 5 C s
159 -10.215843 6 C s 184 9.752334 7 C s
72 -9.261334 3 C s 68 8.808044 3 C s
39 -7.372681 2 C s 186 6.601221 7 C py
213 6.422365 8 O s 161 -5.938306 6 C py
Vector 157 Occ=0.000000D+00 E= 1.727811D+00
MO Center= 7.9D-01, -4.7D-02, -8.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 31.734370 6 C s 184 -30.261589 7 C s
126 -27.735078 5 C s 39 25.541125 2 C s
68 -25.595130 3 C s 97 24.170629 4 C s
130 14.387557 5 C s 43 14.003573 2 C s
101 -12.670357 4 C s 185 -11.046132 7 C px
Vector 158 Occ=0.000000D+00 E= 1.819989D+00
MO Center= 9.6D-01, 4.2D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.709435 6 C s 72 7.185802 3 C s
43 -6.530700 2 C s 160 -4.858521 6 C px
130 -4.427710 5 C s 131 4.312700 5 C px
74 -3.254994 3 C py 73 3.227733 3 C px
161 3.188549 6 C py 264 -3.162406 12 H s
Vector 159 Occ=0.000000D+00 E= 1.855446D+00
MO Center= -4.4D-01, -3.1D-01, 6.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.520356 2 C s 184 -16.925299 7 C s
186 -12.061981 7 C py 68 -11.007599 3 C s
97 10.014855 4 C s 126 -9.990125 5 C s
155 8.516040 6 C s 188 -8.500862 7 C s
40 8.370834 2 C px 213 -7.372106 8 O s
Vector 160 Occ=0.000000D+00 E= 1.902708D+00
MO Center= 4.2D-01, 1.3D-02, -4.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.704958 2 C s 68 -6.065524 3 C s
155 5.199343 6 C s 43 -4.806374 2 C s
101 3.453909 4 C s 213 -3.277973 8 O s
83 3.043462 3 C dxy 188 3.031067 7 C s
244 3.027291 10 H s 184 -2.925739 7 C s
Vector 161 Occ=0.000000D+00 E= 1.941203D+00
MO Center= -1.1D+00, -2.6D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.042730 3 C s 159 2.149193 6 C s
82 1.656348 3 C dxx 102 1.656890 4 C px
56 -1.580874 2 C dyy 184 -1.556987 7 C s
185 -1.516820 7 C px 112 1.494199 4 C dxy
188 -1.490361 7 C s 83 1.433990 3 C dxy
Vector 162 Occ=0.000000D+00 E= 1.969519D+00
MO Center= 1.7D-01, -1.0D+00, -1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.536368 6 C s 39 7.275586 2 C s
68 -6.851050 3 C s 159 -5.990205 6 C s
126 -5.209523 5 C s 186 -4.948022 7 C py
101 4.337713 4 C s 40 3.957309 2 C px
97 3.855789 4 C s 213 -3.577175 8 O s
Vector 163 Occ=0.000000D+00 E= 2.032270D+00
MO Center= -5.9D-01, -3.8D-01, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.914042 7 C s 72 -4.849583 3 C s
68 -4.558852 3 C s 160 3.782904 6 C px
132 3.373262 5 C py 97 3.334972 4 C s
189 3.037615 7 C px 43 2.645448 2 C s
56 2.498339 2 C dyy 82 -2.496917 3 C dxx
Vector 164 Occ=0.000000D+00 E= 2.081643D+00
MO Center= -1.3D+00, -2.4D-01, 1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.472633 2 C s 101 -2.058646 4 C s
68 1.917830 3 C s 26 1.688322 1 O dxz
55 1.581263 2 C dxz 97 -1.559305 4 C s
73 0.969892 3 C px 231 0.937001 8 O dyz
102 0.813091 4 C px 39 -0.804056 2 C s
Vector 165 Occ=0.000000D+00 E= 2.105375D+00
MO Center= 7.3D-01, 7.1D-01, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.645052 3 C s 184 -4.527831 7 C s
39 4.473501 2 C s 98 -4.452825 4 C px
186 -3.940684 7 C py 69 -3.773155 3 C px
128 3.712710 5 C py 141 3.715398 5 C dxy
155 3.616709 6 C s 112 -3.379794 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.124667D+00
MO Center= -8.9D-01, -8.2D-02, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.983614 2 C py 43 3.176228 2 C s
130 -3.045764 5 C s 188 2.823842 7 C s
101 -2.641726 4 C s 185 -2.567706 7 C px
69 2.359982 3 C px 128 -2.105925 5 C py
112 1.985471 4 C dxy 156 -1.976425 6 C px
Vector 167 Occ=0.000000D+00 E= 2.155479D+00
MO Center= 9.8D-01, 1.1D+00, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.646534 4 C s 68 -6.829003 3 C s
112 -5.952283 4 C dxy 83 -5.497568 3 C dxy
126 -4.675327 5 C s 141 -3.727877 5 C dxy
69 -3.152352 3 C px 99 -2.962464 4 C py
40 2.878451 2 C px 111 2.876505 4 C dxx
Vector 168 Occ=0.000000D+00 E= 2.171792D+00
MO Center= 1.4D+00, -1.0D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.694403 5 C s 155 -8.139603 6 C s
97 -7.012520 4 C s 143 5.160423 5 C dyy
157 -4.935779 6 C py 39 -4.522863 2 C s
184 4.147847 7 C s 186 4.102842 7 C py
68 4.019400 3 C s 127 -3.983631 5 C px
Vector 169 Occ=0.000000D+00 E= 2.262218D+00
MO Center= -1.0D-01, -3.9D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.013135 4 C s 155 8.908045 6 C s
68 -8.345961 3 C s 40 7.727448 2 C px
43 -7.758733 2 C s 126 -7.570584 5 C s
97 7.038815 4 C s 186 -6.656487 7 C py
39 6.203781 2 C s 130 -5.700287 5 C s
Vector 170 Occ=0.000000D+00 E= 2.367434D+00
MO Center= -4.9D-03, 4.0D-01, -1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -7.365256 11 H s 244 7.121221 10 H s
114 6.129156 4 C dyy 83 6.085791 3 C dxy
112 6.038245 4 C dxy 97 -5.554727 4 C s
85 -5.375147 3 C dyy 93 4.970115 4 C s
68 4.384107 3 C s 64 -4.198234 3 C s
Vector 171 Occ=0.000000D+00 E= 2.380290D+00
MO Center= -4.8D-01, 1.2D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.577958 5 C dxx 254 6.869239 11 H s
264 -6.749705 12 H s 114 -6.383171 4 C dyy
126 -5.582747 5 C s 93 -5.455006 4 C s
122 5.453734 5 C s 97 5.320239 4 C s
112 -5.168948 4 C dxy 130 4.680351 5 C s
Vector 172 Occ=0.000000D+00 E= 2.398062D+00
MO Center= -4.4D-01, -6.7D-01, -4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.947029 5 C dxx 264 -5.374319 12 H s
122 4.294773 5 C s 254 4.286063 11 H s
114 -4.140069 4 C dyy 126 -4.012497 5 C s
97 3.641037 4 C s 93 -3.551289 4 C s
172 -3.276872 6 C dyy 112 -3.141835 4 C dxy
Vector 173 Occ=0.000000D+00 E= 2.484082D+00
MO Center= -1.1D+00, 1.1D-01, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.431929 2 C s 10 10.318528 1 O s
101 -10.121842 4 C s 140 8.634365 5 C dxx
264 -7.722642 12 H s 234 -6.944594 9 H s
274 6.410054 13 H s 122 5.750085 5 C s
97 5.706073 4 C s 126 -5.683940 5 C s
Vector 174 Occ=0.000000D+00 E= 2.538599D+00
MO Center= -8.3D-01, -2.2D-02, 7.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.132122 1 O s 126 5.514709 5 C s
130 5.404641 5 C s 72 -4.799529 3 C s
140 -4.818971 5 C dxx 264 4.628817 12 H s
254 -3.803481 11 H s 112 3.715210 4 C dxy
97 -3.640299 4 C s 39 -3.557917 2 C s
Vector 175 Occ=0.000000D+00 E= 2.640876D+00
MO Center= -5.1D-01, 2.7D-01, 5.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -11.402780 4 C s 83 11.300626 3 C dxy
68 11.112038 3 C s 126 10.745758 5 C s
130 -10.066768 5 C s 244 9.795372 10 H s
112 9.375398 4 C dxy 39 -9.085383 2 C s
199 -9.101509 7 C dxy 155 -8.810709 6 C s
Vector 176 Occ=0.000000D+00 E= 2.707327D+00
MO Center= -8.7D-01, 8.6D-02, 8.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.967507 1 O s 170 -7.444441 6 C dxy
274 -6.002613 13 H s 40 4.842308 2 C px
199 -4.864579 7 C dxy 188 -4.685093 7 C s
264 4.268519 12 H s 140 -4.103192 5 C dxx
126 3.916911 5 C s 54 -3.740159 2 C dxy
Vector 177 Occ=0.000000D+00 E= 2.799105D+00
MO Center= -1.2D-01, 7.2D-02, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.689641 3 C s 130 -3.617402 5 C s
39 -2.523273 2 C s 10 -2.337564 1 O s
159 -2.163167 6 C s 132 -2.038912 5 C py
201 -2.044839 7 C dyy 103 -1.987444 4 C py
73 1.976855 3 C px 170 1.823616 6 C dxy
Vector 178 Occ=0.000000D+00 E= 2.804656D+00
MO Center= -4.9D-01, -3.6D-01, 2.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.267453 3 C s 159 -3.965239 6 C s
132 -3.780102 5 C py 39 -3.340492 2 C s
102 3.181043 4 C px 188 -3.082335 7 C s
43 3.054360 2 C s 73 3.055329 3 C px
155 3.062226 6 C s 103 -2.861378 4 C py
Vector 179 Occ=0.000000D+00 E= 2.832370D+00
MO Center= -5.4D-01, -1.8D+00, 5.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.185982 8 O s 186 7.413561 7 C py
155 -7.058050 6 C s 43 -6.730937 2 C s
199 -5.752795 7 C dxy 215 5.693780 8 O py
39 -5.661052 2 C s 130 -5.257072 5 C s
40 -5.086863 2 C px 185 4.753120 7 C px
Vector 180 Occ=0.000000D+00 E= 2.941822D+00
MO Center= -1.3D+00, 1.2D-01, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.314641 6 C s 101 -5.183105 4 C s
189 -4.274685 7 C px 188 -4.085624 7 C s
54 3.424827 2 C dxy 201 2.752642 7 C dyy
39 -2.335673 2 C s 43 -2.198704 2 C s
44 1.896648 2 C px 72 1.864230 3 C s
Vector 181 Occ=0.000000D+00 E= 2.978542D+00
MO Center= 9.5D-01, 6.6D-01, -8.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.712022 6 C s 188 -1.531239 7 C s
101 -1.446471 4 C s 189 -1.222020 7 C px
39 -0.990114 2 C s 125 -0.958795 5 C pz
96 0.865769 4 C pz 72 0.807343 3 C s
67 0.765796 3 C pz 121 0.710184 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.992300D+00
MO Center= 1.1D+00, 6.0D-01, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.121040 7 C s 101 1.670361 4 C s
159 -1.646314 6 C s 189 1.523110 7 C px
130 -1.402282 5 C s 44 -1.031162 2 C px
39 1.012184 2 C s 96 1.006530 4 C pz
213 0.866572 8 O s 125 0.814073 5 C pz
Vector 183 Occ=0.000000D+00 E= 2.999528D+00
MO Center= 1.4D+00, 8.8D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.753731 5 C s 254 3.552900 11 H s
101 3.250314 4 C s 184 2.983476 7 C s
264 2.898868 12 H s 40 -2.642047 2 C px
10 -2.608741 1 O s 213 -2.374418 8 O s
274 2.152130 13 H s 244 2.108216 10 H s
Vector 184 Occ=0.000000D+00 E= 3.021273D+00
MO Center= 8.4D-02, -5.8D-02, -4.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.283729 2 C pz 43 1.064992 2 C s
101 -0.969638 4 C s 154 -0.951393 6 C pz
34 -0.909802 2 C pz 188 -0.794027 7 C s
150 0.700600 6 C pz 200 0.519384 7 C dxz
44 0.510507 2 C px 102 0.503745 4 C px
Vector 185 Occ=0.000000D+00 E= 3.083756D+00
MO Center= -1.8D-01, -2.2D-01, 2.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.985716 4 C s 188 2.054221 7 C s
159 -1.920896 6 C s 68 1.561968 3 C s
189 1.430350 7 C px 183 1.346223 7 C pz
44 -1.201758 2 C px 244 1.068784 10 H s
73 -1.058904 3 C px 130 -1.047661 5 C s
Vector 186 Occ=0.000000D+00 E= 3.141127D+00
MO Center= 1.0D+00, 4.6D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.431003 2 C s 184 -4.268357 7 C s
186 -3.926634 7 C py 264 3.580223 12 H s
244 -3.243382 10 H s 127 -3.085395 5 C px
40 3.032089 2 C px 130 2.962752 5 C s
254 -2.875473 11 H s 274 2.279120 13 H s
Vector 187 Occ=0.000000D+00 E= 3.167357D+00
MO Center= 3.7D-01, 1.9D-01, -4.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.839632 2 C s 159 -5.793281 6 C s
72 -3.510122 3 C s 155 3.389054 6 C s
188 2.868633 7 C s 160 2.779636 6 C px
274 2.758272 13 H s 186 -2.702167 7 C py
189 2.647444 7 C px 184 -2.389872 7 C s
Vector 188 Occ=0.000000D+00 E= 3.210495D+00
MO Center= 9.9D-01, 5.6D-01, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.151521 3 C s 155 5.013162 6 C s
70 -4.037503 3 C py 244 3.834733 10 H s
39 -3.515645 2 C s 274 3.355631 13 H s
157 3.192129 6 C py 97 -3.135993 4 C s
127 2.561186 5 C px 99 2.527395 4 C py
Vector 189 Occ=0.000000D+00 E= 3.263131D+00
MO Center= 5.8D-01, 4.6D-01, -5.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.310923 2 C s 43 1.733740 2 C s
159 -1.738702 6 C s 155 -1.212699 6 C s
14 -1.100118 1 O s 189 0.941712 7 C px
126 0.934375 5 C s 188 0.879651 7 C s
127 -0.854776 5 C px 70 0.849352 3 C py
Vector 190 Occ=0.000000D+00 E= 3.269594D+00
MO Center= 5.7D-01, 3.4D-01, -5.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.229892 2 C s 109 0.799857 4 C dyz
80 0.709752 3 C dyz 136 0.706951 5 C dxz
101 -0.701538 4 C s 183 0.604870 7 C pz
165 0.545180 6 C dxz 49 -0.536623 2 C dxz
184 0.463927 7 C s 115 -0.460271 4 C dyz
Vector 191 Occ=0.000000D+00 E= 3.305240D+00
MO Center= 6.1D-01, 3.2D-01, -6.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.910134 4 C pz 125 -0.877028 5 C pz
154 0.873988 6 C pz 38 0.851623 2 C pz
67 -0.829351 3 C pz 142 0.799541 5 C dxz
202 -0.781641 7 C dyz 183 -0.734574 7 C pz
115 -0.722620 4 C dyz 55 0.686949 2 C dxz
Vector 192 Occ=0.000000D+00 E= 3.326444D+00
MO Center= -4.0D-01, 1.1D-01, 5.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.467152 1 O s 43 5.211928 2 C s
159 -4.744729 6 C s 213 3.901398 8 O s
14 -2.971234 1 O s 68 -2.224313 3 C s
130 1.988038 5 C s 72 -1.852192 3 C s
27 -1.793710 1 O dyy 29 -1.740240 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.420371D+00
MO Center= 7.0D-01, 2.8D-01, -7.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.606216 5 C s 184 2.090281 7 C s
97 2.053207 4 C s 68 1.610884 3 C s
274 -1.550519 13 H s 186 1.228927 7 C py
157 -1.128887 6 C py 69 -1.052625 3 C px
41 -0.947014 2 C py 264 -0.910770 12 H s
Vector 194 Occ=0.000000D+00 E= 3.424225D+00
MO Center= 3.5D-01, 3.6D-01, -3.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.448091 1 O s 43 4.012588 2 C s
213 3.839787 8 O s 159 -3.423433 6 C s
126 2.000321 5 C s 14 -1.807830 1 O s
40 1.601820 2 C px 69 -1.509166 3 C px
189 1.381547 7 C px 157 -1.319047 6 C py
Vector 195 Occ=0.000000D+00 E= 3.472724D+00
MO Center= -1.9D-02, -5.8D-01, 2.5D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.240983 8 O s 155 -8.479624 6 C s
184 7.385457 7 C s 186 6.389409 7 C py
39 -5.762614 2 C s 188 5.260749 7 C s
126 5.026660 5 C s 68 4.435551 3 C s
157 -4.152860 6 C py 40 -3.542429 2 C px
Vector 196 Occ=0.000000D+00 E= 3.482014D+00
MO Center= 6.9D-01, 5.6D-01, -6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.394669 8 O s 155 1.350818 6 C s
184 -1.291609 7 C s 186 -1.008456 7 C py
72 0.981843 3 C s 157 0.931543 6 C py
188 -0.873583 7 C s 43 -0.836504 2 C s
97 -0.836439 4 C s 160 -0.831692 6 C px
Vector 197 Occ=0.000000D+00 E= 3.488840D+00
MO Center= 2.5D-01, 2.0D-02, -3.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.460739 2 C s 68 -8.745677 3 C s
10 7.198732 1 O s 213 -6.655798 8 O s
39 6.433522 2 C s 155 5.948621 6 C s
40 5.672544 2 C px 97 5.666898 4 C s
159 -4.519830 6 C s 184 -4.336096 7 C s
Vector 198 Occ=0.000000D+00 E= 3.497925D+00
MO Center= 7.6D-01, 2.2D-01, -8.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.449343 2 C s 68 -1.329424 3 C s
184 1.117890 7 C s 101 -1.080686 4 C s
159 -0.971664 6 C s 109 -0.898549 4 C dyz
130 0.850943 5 C s 115 0.753525 4 C dyz
131 -0.747270 5 C px 194 -0.738898 7 C dxz
Vector 199 Occ=0.000000D+00 E= 3.512340D+00
MO Center= 4.2D-01, 2.4D-01, -3.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.516103 7 C s 10 -5.093106 1 O s
126 -3.690684 5 C s 97 -3.549602 4 C s
40 -2.526149 2 C px 185 2.277715 7 C px
156 2.217986 6 C px 254 2.160285 11 H s
69 1.958333 3 C px 159 1.921366 6 C s
Vector 200 Occ=0.000000D+00 E= 3.536687D+00
MO Center= 3.9D-01, 7.4D-02, -3.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.435943 2 C s 126 -3.052430 5 C s
159 2.163742 6 C s 43 -2.113715 2 C s
213 -1.658068 8 O s 155 -1.267692 6 C s
68 1.254252 3 C s 186 -1.228035 7 C py
98 1.206021 4 C px 157 1.182634 6 C py
Vector 201 Occ=0.000000D+00 E= 3.558378D+00
MO Center= 3.7D-01, 3.0D-01, -4.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.497016 2 C s 126 -1.759790 5 C s
99 -1.208974 4 C py 10 1.198152 1 O s
101 -1.195060 4 C s 97 1.142429 4 C s
14 -1.024493 1 O s 159 1.019732 6 C s
70 0.947863 3 C py 132 0.948432 5 C py
Vector 202 Occ=0.000000D+00 E= 3.563840D+00
MO Center= 1.0D+00, 3.5D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -3.789029 7 C py 155 3.588288 6 C s
184 -3.304592 7 C s 213 -3.301451 8 O s
72 3.049685 3 C s 157 2.555476 6 C py
132 -2.508909 5 C py 101 2.341197 4 C s
39 2.238876 2 C s 102 2.062603 4 C px
Vector 203 Occ=0.000000D+00 E= 3.572035D+00
MO Center= 5.2D-01, 3.4D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.400496 2 C s 184 -6.363404 7 C s
101 -4.868966 4 C s 10 4.841687 1 O s
186 -4.558988 7 C py 213 -4.464127 8 O s
43 4.123998 2 C s 126 -3.821571 5 C s
97 3.759355 4 C s 40 3.701876 2 C px
Vector 204 Occ=0.000000D+00 E= 3.572352D+00
MO Center= -4.4D-02, 7.0D-01, 8.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.736337 3 C s 39 -6.675562 2 C s
130 4.381926 5 C s 70 -4.289748 3 C py
103 3.701853 4 C py 40 -3.468969 2 C px
159 3.255788 6 C s 213 3.240760 8 O s
72 -2.932972 3 C s 155 -2.825472 6 C s
Vector 205 Occ=0.000000D+00 E= 3.586620D+00
MO Center= 7.6D-01, -1.6D-02, -7.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.254866 2 C s 159 -8.033651 6 C s
72 -5.044897 3 C s 155 -4.954604 6 C s
126 4.060242 5 C s 127 -3.804142 5 C px
130 3.791664 5 C s 131 -3.738574 5 C px
160 3.517023 6 C px 157 -3.427648 6 C py
Vector 206 Occ=0.000000D+00 E= 3.659299D+00
MO Center= 7.4D-01, 2.3D-01, -7.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.175722 6 C s 43 -3.597826 2 C s
40 -2.936656 2 C px 101 -2.401870 4 C s
186 2.386557 7 C py 130 -2.259434 5 C s
155 -1.961197 6 C s 184 1.868359 7 C s
213 1.752753 8 O s 72 1.554593 3 C s
Vector 207 Occ=0.000000D+00 E= 3.674851D+00
MO Center= 4.9D-01, 2.6D-01, -4.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.796772 3 C s 186 -3.536690 7 C py
188 -3.322794 7 C s 132 -3.204157 5 C py
40 3.152781 2 C px 68 -3.120183 3 C s
213 -3.096096 8 O s 39 2.638355 2 C s
184 2.500419 7 C s 160 -2.397174 6 C px
Vector 208 Occ=0.000000D+00 E= 3.721377D+00
MO Center= 2.4D-01, 4.0D-01, -4.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.522163 4 C s 184 -5.152210 7 C s
68 -4.472414 3 C s 126 -4.422733 5 C s
155 4.205869 6 C s 72 3.763346 3 C s
159 3.635899 6 C s 130 -3.304352 5 C s
39 3.222217 2 C s 186 -2.755992 7 C py
Vector 209 Occ=0.000000D+00 E= 3.731260D+00
MO Center= 5.3D-01, 3.6D-02, -2.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.621977 4 C s 184 -4.523168 7 C s
68 -4.083234 3 C s 126 -3.689634 5 C s
155 3.563506 6 C s 72 3.212836 3 C s
130 -3.089435 5 C s 159 3.080398 6 C s
39 2.857643 2 C s 186 -2.446772 7 C py
Vector 210 Occ=0.000000D+00 E= 3.741252D+00
MO Center= 6.3D-01, 5.4D-01, -6.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.211191 2 C dxz 49 -1.053856 2 C dxz
142 -0.983397 5 C dxz 115 0.853731 4 C dyz
136 0.826522 5 C dxz 109 -0.792109 4 C dyz
184 0.776007 7 C s 129 0.756643 5 C pz
155 -0.731052 6 C s 100 -0.627353 4 C pz
Vector 211 Occ=0.000000D+00 E= 3.751780D+00
MO Center= 5.5D-01, 8.6D-02, -6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.099851 4 C s 171 -1.085457 6 C dxz
165 1.039553 6 C dxz 159 -0.979398 6 C s
130 0.933867 5 C s 84 -0.763492 3 C dxz
194 0.755485 7 C dxz 78 0.749839 3 C dxz
274 -0.700817 13 H s 200 -0.695609 7 C dxz
Vector 212 Occ=0.000000D+00 E= 3.764142D+00
MO Center= 1.7D-01, 1.4D-01, -1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.618362 4 C s 39 3.129769 2 C s
244 -2.967367 10 H s 274 -2.932859 13 H s
130 2.680345 5 C s 73 -1.915255 3 C px
159 -1.903514 6 C s 172 1.840747 6 C dyy
68 -1.785164 3 C s 64 1.616033 3 C s
Vector 213 Occ=0.000000D+00 E= 3.771314D+00
MO Center= 2.8D-01, 1.9D-01, -2.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.005780 7 C s 97 -5.644972 4 C s
39 -5.555980 2 C s 68 5.442367 3 C s
155 -4.901472 6 C s 126 3.816645 5 C s
186 3.592389 7 C py 130 3.364903 5 C s
72 -3.191519 3 C s 264 2.818691 12 H s
Vector 214 Occ=0.000000D+00 E= 3.820518D+00
MO Center= 4.5D-01, 5.7D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.197186 5 C s 97 14.559764 4 C s
155 10.667432 6 C s 68 -8.844464 3 C s
184 -8.008735 7 C s 39 6.920432 2 C s
99 -6.211473 4 C py 127 5.922778 5 C px
157 4.643533 6 C py 69 -4.463511 3 C px
Vector 215 Occ=0.000000D+00 E= 3.860224D+00
MO Center= 5.1D-01, 1.6D-01, -6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.030210 6 C s 184 -6.192366 7 C s
254 3.683097 11 H s 39 3.647045 2 C s
185 -3.523552 7 C px 244 -3.180140 10 H s
130 -2.860978 5 C s 114 -2.775686 4 C dyy
85 2.598254 3 C dyy 156 -2.545848 6 C px
Vector 216 Occ=0.000000D+00 E= 3.869044D+00
MO Center= 4.8D-01, 1.5D-01, -4.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.814454 7 C dyz 55 1.742118 2 C dxz
142 1.527634 5 C dxz 86 1.426845 3 C dyz
115 -1.406742 4 C dyz 155 1.303114 6 C s
173 1.249165 6 C dyz 171 -1.046699 6 C dxz
158 0.984988 6 C pz 129 -0.961241 5 C pz
Vector 217 Occ=0.000000D+00 E= 3.877872D+00
MO Center= 5.4D-01, 3.8D-01, -7.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.726762 3 C s 39 11.268746 2 C s
97 9.371405 4 C s 184 -7.448108 7 C s
126 -6.251424 5 C s 155 6.213185 6 C s
188 4.596862 7 C s 70 4.261990 3 C py
122 4.102387 5 C s 127 3.783462 5 C px
Vector 218 Occ=0.000000D+00 E= 3.901758D+00
MO Center= 4.9D-01, 5.1D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.097489 5 C s 155 -4.499050 6 C s
97 -4.346380 4 C s 184 4.306163 7 C s
68 4.205815 3 C s 39 -3.855489 2 C s
188 3.872819 7 C s 43 3.690749 2 C s
70 -3.247947 3 C py 160 3.231618 6 C px
Vector 219 Occ=0.000000D+00 E= 3.909230D+00
MO Center= 3.7D-01, 3.2D-01, -6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.769086 6 C s 68 5.618312 3 C s
126 5.209391 5 C s 97 -4.891482 4 C s
184 4.226361 7 C s 188 3.590637 7 C s
54 -3.401726 2 C dxy 39 -3.267355 2 C s
72 -3.100355 3 C s 41 -3.030366 2 C py
Vector 220 Occ=0.000000D+00 E= 3.938262D+00
MO Center= 2.3D-01, 2.7D-01, -2.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.400683 2 C s 112 -2.949076 4 C dxy
186 -2.717820 7 C py 40 2.524780 2 C px
254 2.301413 11 H s 10 2.162904 1 O s
83 -2.123203 3 C dxy 199 2.082400 7 C dxy
56 1.991888 2 C dyy 264 -1.973756 12 H s
Vector 221 Occ=0.000000D+00 E= 3.992844D+00
MO Center= -1.7D+00, 8.6D-01, 2.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.706288 7 C s 39 6.628400 2 C s
155 5.570349 6 C s 68 -5.286743 3 C s
43 -4.778152 2 C s 97 4.108480 4 C s
40 3.936227 2 C px 126 -3.756846 5 C s
186 -3.559912 7 C py 101 3.425964 4 C s
Vector 222 Occ=0.000000D+00 E= 4.033376D+00
MO Center= 4.6D-01, 4.3D-01, -5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.653976 7 C s 39 -13.919251 2 C s
155 -11.421235 6 C s 97 -10.560284 4 C s
126 10.387740 5 C s 68 10.264200 3 C s
170 7.339021 6 C dxy 112 -6.642775 4 C dxy
40 -6.447416 2 C px 186 6.433099 7 C py
Vector 223 Occ=0.000000D+00 E= 4.063683D+00
MO Center= 6.0D-01, 2.8D-01, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.698300 2 C s 184 -9.501420 7 C s
68 -6.939676 3 C s 112 6.279385 4 C dxy
155 6.247882 6 C s 159 -6.018190 6 C s
97 5.906340 4 C s 186 -5.515253 7 C py
126 -5.480599 5 C s 132 -4.548610 5 C py
Vector 224 Occ=0.000000D+00 E= 4.097592D+00
MO Center= 1.2D+00, 1.3D+00, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.668748 4 C s 126 -0.650063 5 C s
159 0.643929 6 C s 259 -0.629982 11 H pz
249 -0.619562 10 H pz 244 0.586344 10 H s
269 -0.587138 12 H pz 68 -0.573559 3 C s
85 -0.556963 3 C dyy 199 -0.558402 7 C dxy
Vector 225 Occ=0.000000D+00 E= 4.141347D+00
MO Center= 9.6D-01, 1.0D+00, -9.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.287161 5 C s 68 0.994892 3 C s
39 -0.913906 2 C s 43 0.883088 2 C s
97 -0.829617 4 C s 142 -0.771616 5 C dxz
249 0.751838 10 H pz 155 -0.738056 6 C s
269 -0.711373 12 H pz 188 -0.693812 7 C s
Vector 226 Occ=0.000000D+00 E= 4.161173D+00
MO Center= 1.4D+00, 6.7D-01, -1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -0.787548 11 H pz 43 0.747913 2 C s
115 -0.742163 4 C dyz 262 0.736105 11 H pz
279 0.717109 13 H pz 109 0.672245 4 C dyz
282 -0.635565 13 H pz 173 -0.630440 6 C dyz
167 0.598100 6 C dyz 86 0.447389 3 C dyz
Vector 227 Occ=0.000000D+00 E= 4.180872D+00
MO Center= -7.9D-01, 7.4D-01, 3.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.075264 2 C s 130 6.709942 5 C s
68 5.169970 3 C s 155 -4.369930 6 C s
159 -4.337783 6 C s 72 -4.137025 3 C s
97 -4.103793 4 C s 101 -3.903405 4 C s
126 3.553212 5 C s 39 -3.525835 2 C s
Vector 228 Occ=0.000000D+00 E= 4.187241D+00
MO Center= 1.7D+00, 1.5D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.571577 2 C s 68 1.247524 3 C s
130 1.149420 5 C s 155 -1.130086 6 C s
126 1.025274 5 C s 97 -0.989364 4 C s
39 -0.903314 2 C s 101 -0.809842 4 C s
279 0.726871 13 H pz 72 -0.707214 3 C s
Vector 229 Occ=0.000000D+00 E= 4.207133D+00
MO Center= 6.0D-01, -8.3D-02, -6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.503388 2 C s 126 -9.189761 5 C s
68 -9.067295 3 C s 155 8.453631 6 C s
97 6.860545 4 C s 184 -6.517927 7 C s
159 -4.600183 6 C s 70 3.616660 3 C py
40 3.316668 2 C px 122 3.237716 5 C s
Vector 230 Occ=0.000000D+00 E= 4.252647D+00
MO Center= 3.0D-01, 6.9D-01, -5.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.995864 3 C s 97 -6.824026 4 C s
39 -5.086952 2 C s 184 5.082029 7 C s
254 -5.029668 11 H s 112 3.867427 4 C dxy
93 3.724334 4 C s 114 3.611519 4 C dyy
244 3.557289 10 H s 64 -3.335199 3 C s
Vector 231 Occ=0.000000D+00 E= 4.266951D+00
MO Center= 7.8D-01, 5.4D-01, -8.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.530091 5 C s 97 5.034381 4 C s
184 -3.980805 7 C s 264 -3.931755 12 H s
140 3.762349 5 C dxx 254 3.399213 11 H s
39 3.272116 2 C s 114 -3.165472 4 C dyy
122 2.861383 5 C s 83 2.721563 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.280077D+00
MO Center= 4.6D-01, 4.9D-01, -8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.288684 6 C s 184 -9.566437 7 C s
126 -9.019803 5 C s 39 6.713218 2 C s
97 6.249689 4 C s 151 -4.727532 6 C s
274 4.738732 13 H s 122 4.336175 5 C s
140 4.153416 5 C dxx 172 -4.001364 6 C dyy
Vector 233 Occ=0.000000D+00 E= 4.315385D+00
MO Center= 3.1D-01, 7.6D-02, -4.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -3.945447 6 C dxy 97 3.840646 4 C s
184 -3.308865 7 C s 68 -3.212765 3 C s
159 2.998529 6 C s 199 -2.448368 7 C dxy
83 -2.365806 3 C dxy 244 -2.366610 10 H s
274 -2.331451 13 H s 39 2.186334 2 C s
Vector 234 Occ=0.000000D+00 E= 4.378835D+00
MO Center= 7.1D-01, 6.8D-01, -8.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.904888 4 C s 68 -7.414585 3 C s
101 -5.739447 4 C s 43 5.071920 2 C s
64 4.362564 3 C s 126 -3.952461 5 C s
93 -3.721012 4 C s 155 3.655039 6 C s
184 -3.541327 7 C s 82 3.340909 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406036D+00
MO Center= -4.1D-01, 7.2D-01, -2.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.317135 3 C s 126 7.642296 5 C s
39 -6.193461 2 C s 97 -5.947783 4 C s
155 -5.421639 6 C s 130 -4.209437 5 C s
93 3.227238 4 C s 122 -2.847209 5 C s
41 -2.815768 2 C py 188 2.746787 7 C s
Vector 236 Occ=0.000000D+00 E= 4.421559D+00
MO Center= -2.9D-01, 8.7D-01, -3.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.124008 4 C s 72 -3.140692 3 C s
99 -2.614694 4 C py 128 -2.563082 5 C py
73 -2.483021 3 C px 70 2.112626 3 C py
130 2.029085 5 C s 254 2.024511 11 H s
93 -1.991886 4 C s 68 -1.959042 3 C s
Vector 237 Occ=0.000000D+00 E= 4.433905D+00
MO Center= 1.5D+00, 1.3D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.854477 5 C s 128 4.175815 5 C py
69 -3.824667 3 C px 98 -3.816943 4 C px
184 -3.600974 7 C s 99 3.373884 4 C py
143 -3.328058 5 C dyy 159 -3.342557 6 C s
97 -2.915962 4 C s 40 2.772408 2 C px
Vector 238 Occ=0.000000D+00 E= 4.519852D+00
MO Center= 5.5D-01, 2.8D-01, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.987275 2 C s 159 -7.032836 6 C s
130 5.737740 5 C s 155 5.526505 6 C s
126 -5.407936 5 C s 39 -4.629741 2 C s
188 -4.612323 7 C s 170 -4.585314 6 C dxy
128 4.006319 5 C py 41 -3.890220 2 C py
Vector 239 Occ=0.000000D+00 E= 4.539139D+00
MO Center= 7.3D-01, 2.8D-01, -7.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.352889 3 C s 41 -5.079425 2 C py
98 -4.792324 4 C px 128 4.662133 5 C py
185 4.433898 7 C px 69 -4.356746 3 C px
264 -4.127828 12 H s 274 4.023332 13 H s
130 -3.854298 5 C s 156 3.821450 6 C px
Vector 240 Occ=0.000000D+00 E= 4.596195D+00
MO Center= 4.6D-01, -1.6D-02, -4.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.915606 11 H s 112 -5.158258 4 C dxy
114 -5.142565 4 C dyy 184 -5.059347 7 C s
244 -4.523175 10 H s 264 -3.991529 12 H s
140 3.958043 5 C dxx 83 -3.894947 3 C dxy
85 3.756355 3 C dyy 155 3.720006 6 C s
Vector 241 Occ=0.000000D+00 E= 4.740053D+00
MO Center= 3.2D-01, 2.1D-01, -3.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.139128 7 C s 39 7.894202 2 C s
56 -7.391900 2 C dyy 122 6.349329 5 C s
199 -6.272684 7 C dxy 93 -6.202864 4 C s
64 6.128051 3 C s 68 -6.122409 3 C s
180 5.775645 7 C s 198 5.766087 7 C dxx
Vector 242 Occ=0.000000D+00 E= 4.844638D+00
MO Center= 1.4D+00, 8.1D-01, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.315282 7 C s 126 -2.930996 5 C s
159 -2.848756 6 C s 97 -2.712124 4 C s
160 2.364669 6 C px 39 2.196078 2 C s
254 2.175677 11 H s 72 -2.130942 3 C s
130 -2.084032 5 C s 189 2.088706 7 C px
Vector 243 Occ=0.000000D+00 E= 4.900443D+00
MO Center= 3.9D-01, 4.7D-01, -3.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.506526 3 C s 43 4.778116 2 C s
155 -4.502039 6 C s 83 -3.566354 3 C dxy
130 3.234758 5 C s 170 3.202697 6 C dxy
40 -2.774133 2 C px 244 -2.783332 10 H s
188 -2.716245 7 C s 101 -2.538586 4 C s
Vector 244 Occ=0.000000D+00 E= 5.069401D+00
MO Center= 7.0D-01, 8.1D-02, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.919124 6 C dxy 39 -2.056095 2 C s
274 1.938676 13 H s 264 -1.905142 12 H s
130 -1.839805 5 C s 254 -1.763042 11 H s
85 -1.737193 3 C dyy 35 1.727060 2 C s
184 -1.654152 7 C s 101 -1.584013 4 C s
Vector 245 Occ=0.000000D+00 E= 5.202618D+00
MO Center= -1.5D+00, 1.4D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.894636 2 C s 159 -2.461518 6 C s
188 -1.678087 7 C s 102 1.529563 4 C px
132 -1.493069 5 C py 74 1.473902 3 C py
72 1.341263 3 C s 9 1.278678 1 O pz
5 -1.025514 1 O pz 37 -0.991063 2 C py
Vector 246 Occ=0.000000D+00 E= 5.241947D+00
MO Center= 1.8D-01, 8.9D-02, -1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.015910 6 C s 43 -3.333570 2 C s
189 -1.781826 7 C px 54 1.706512 2 C dxy
37 1.615559 2 C py 188 -1.442494 7 C s
66 1.329947 3 C py 95 1.208962 4 C py
181 -1.201848 7 C px 41 1.160846 2 C py
Vector 247 Occ=0.000000D+00 E= 5.262429D+00
MO Center= 1.0D+00, 7.3D-01, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.993213 2 C s 130 1.956646 5 C s
159 -1.912454 6 C s 161 -1.707464 6 C py
131 -1.657784 5 C px 74 1.477056 3 C py
172 1.342402 6 C dyy 72 -1.200881 3 C s
64 1.145423 3 C s 65 1.140593 3 C px
Vector 248 Occ=0.000000D+00 E= 5.320983D+00
MO Center= -8.2D-01, -1.9D+00, 7.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.527207 8 O pz 191 1.404379 7 C pz
208 1.219981 8 O pz 46 -1.105704 2 C pz
216 1.050469 8 O pz 220 -0.709606 8 O pz
162 -0.672999 6 C pz 159 0.582202 6 C s
184 0.532079 7 C s 75 0.519787 3 C pz
Vector 249 Occ=0.000000D+00 E= 5.368030D+00
MO Center= 1.3D+00, 6.8D-01, -1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.121899 4 C dyy 140 -3.968034 5 C dxx
159 3.726214 6 C s 43 -3.576779 2 C s
254 -3.365020 11 H s 264 2.913717 12 H s
83 2.805609 3 C dxy 112 2.771648 4 C dxy
93 2.710032 4 C s 122 -2.678478 5 C s
Vector 250 Occ=0.000000D+00 E= 5.396059D+00
MO Center= 8.1D-01, 3.9D-01, -8.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.791990 4 C dxy 43 3.188021 2 C s
140 -3.147327 5 C dxx 159 -3.153815 6 C s
264 2.714054 12 H s 254 -2.387179 11 H s
94 -2.215159 4 C px 83 2.192664 3 C dxy
141 -2.196148 5 C dxy 65 -2.178394 3 C px
Vector 251 Occ=0.000000D+00 E= 5.657412D+00
MO Center= -4.3D-01, -1.5D+00, 3.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.122350 7 C s 185 -4.104898 7 C px
41 4.002995 2 C py 72 -3.563060 3 C s
159 -3.415151 6 C s 156 -3.366391 6 C px
189 3.222623 7 C px 160 2.855788 6 C px
43 2.788403 2 C s 155 2.661160 6 C s
Vector 252 Occ=0.000000D+00 E= 5.902738D+00
MO Center= -1.9D+00, 3.6D-01, 1.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.056735 7 C s 186 3.170601 7 C py
40 -2.786002 2 C px 155 -2.469108 6 C s
39 -2.321848 2 C s 41 1.983778 2 C py
69 1.955292 3 C px 68 1.874312 3 C s
188 -1.773276 7 C s 53 -1.738567 2 C dxx
Vector 253 Occ=0.000000D+00 E= 6.272959D+00
MO Center= -1.8D+00, 8.2D-02, 1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.251746 6 C s 72 1.967922 3 C s
56 -1.789298 2 C dyy 83 1.795298 3 C dxy
68 -1.772565 3 C s 101 -1.571038 4 C s
186 1.487565 7 C py 7 -1.411558 1 O px
36 -1.396697 2 C px 274 1.347206 13 H s
Vector 254 Occ=0.000000D+00 E= 6.515160D+00
MO Center= -7.9D-01, -1.5D+00, 8.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.172455 3 C s 39 5.036173 2 C s
155 4.478168 6 C s 199 -4.498191 7 C dxy
184 -4.272354 7 C s 43 -4.016282 2 C s
101 3.941024 4 C s 40 3.701832 2 C px
126 -3.238031 5 C s 97 3.106399 4 C s
Vector 255 Occ=0.000000D+00 E= 7.052947D+00
MO Center= -9.2D-01, -1.8D+00, 8.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.571358 8 O dxz 229 -0.809155 8 O dxz
225 -0.799119 8 O dyz 22 0.640828 1 O dyz
200 0.445224 7 C dxz 231 0.410550 8 O dyz
83 -0.378005 3 C dxy 10 0.373206 1 O s
28 -0.369800 1 O dyz 56 0.341900 2 C dyy
Vector 256 Occ=0.000000D+00 E= 7.092592D+00
MO Center= -1.9D+00, -9.9D-02, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.481964 1 O dyz 43 1.027220 2 C s
28 -0.920822 1 O dyz 101 -0.806074 4 C s
41 0.758001 2 C py 83 -0.741413 3 C dxy
56 0.659618 2 C dyy 185 -0.659124 7 C px
10 0.555241 1 O s 223 -0.542518 8 O dxz
Vector 257 Occ=0.000000D+00 E= 7.109418D+00
MO Center= -2.0D+00, 5.8D-02, 2.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.772226 1 O dxz 26 -1.141948 1 O dxz
43 -1.035921 2 C s 55 -0.546316 2 C dxz
159 0.537553 6 C s 22 -0.515927 1 O dyz
68 -0.509589 3 C s 223 0.476810 8 O dxz
101 0.437625 4 C s 56 -0.418922 2 C dyy
Vector 258 Occ=0.000000D+00 E= 7.147664D+00
MO Center= -7.4D-01, -2.1D+00, 6.8D-02, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.258716 7 C dxy 170 1.668271 6 C dxy
56 1.519048 2 C dyy 126 -1.320189 5 C s
83 -1.221070 3 C dxy 198 -1.197790 7 C dxx
68 -1.127577 3 C s 112 -1.074453 4 C dxy
130 1.043460 5 C s 226 0.939877 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.302728D+00
MO Center= -8.4D-01, -1.9D+00, 7.9D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.717306 8 O dyz 231 -1.237733 8 O dyz
202 -0.910378 7 C dyz 223 0.860932 8 O dxz
229 -0.619230 8 O dxz 55 0.580186 2 C dxz
20 -0.547740 1 O dxz 216 -0.467184 8 O pz
26 0.442376 1 O dxz 200 -0.427636 7 C dxz
Vector 260 Occ=0.000000D+00 E= 7.386839D+00
MO Center= -2.0D+00, -5.5D-02, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.473903 1 O s 184 -2.072290 7 C s
54 1.725878 2 C dxy 101 -1.665188 4 C s
12 1.608166 1 O py 234 -1.454264 9 H s
43 1.360145 2 C s 19 -1.296419 1 O dxy
188 1.210564 7 C s 72 -1.177803 3 C s
Vector 261 Occ=0.000000D+00 E= 7.509994D+00
MO Center= -1.8D+00, -4.0D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.452760 1 O s 35 -2.153637 2 C s
40 2.056969 2 C px 53 -1.864584 2 C dxx
11 1.733480 1 O px 130 1.732368 5 C s
68 -1.680938 3 C s 244 -1.564343 10 H s
170 -1.446702 6 C dxy 85 1.434658 3 C dyy
Vector 262 Occ=0.000000D+00 E= 7.560927D+00
MO Center= -1.1D+00, -1.5D+00, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.179197 2 C dxy 159 2.064298 6 C s
201 1.682377 7 C dyy 39 1.350092 2 C s
68 1.331024 3 C s 222 1.317493 8 O dxy
199 -1.261523 7 C dxy 228 -1.245341 8 O dxy
155 -1.134808 6 C s 101 -1.110755 4 C s
Vector 263 Occ=0.000000D+00 E= 7.635097D+00
MO Center= -1.8D+00, -3.1D-01, 2.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.511498 8 O s 43 -3.175324 2 C s
184 3.000479 7 C s 155 -2.922622 6 C s
39 -2.516441 2 C s 186 2.514975 7 C py
10 -2.205411 1 O s 234 1.982993 9 H s
198 -1.797632 7 C dxx 101 1.749322 4 C s
Vector 264 Occ=0.000000D+00 E= 7.728973D+00
MO Center= -1.3D+00, -1.2D+00, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.279960 8 O s 39 -6.259656 2 C s
184 5.811072 7 C s 155 -5.730258 6 C s
68 5.586212 3 C s 186 4.881493 7 C py
40 -4.476111 2 C px 10 -4.077364 1 O s
130 -3.987301 5 C s 126 3.313978 5 C s
Vector 265 Occ=0.000000D+00 E= 8.767205D+00
MO Center= 7.9D-01, 6.4D-01, -8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.593359 4 C s 64 3.536387 3 C s
122 3.487482 5 C s 39 2.996013 2 C s
97 2.965599 4 C s 151 2.533373 6 C s
155 2.309343 6 C s 180 2.019720 7 C s
126 1.979551 5 C s 35 1.944545 2 C s
Vector 266 Occ=0.000000D+00 E= 8.894968D+00
MO Center= 2.3D-01, 2.5D-01, -1.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.696625 2 C s 35 4.212934 2 C s
122 -3.484632 5 C s 126 -3.081237 5 C s
180 3.001345 7 C s 64 2.189153 3 C s
52 -2.113967 2 C dzz 47 -2.099605 2 C dxx
93 -2.109641 4 C s 50 -2.080070 2 C dyy
Vector 267 Occ=0.000000D+00 E= 8.898110D+00
MO Center= 5.3D-01, 1.8D-02, -5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.182691 6 C s 64 -3.510263 3 C s
180 3.389547 7 C s 155 2.993532 6 C s
68 -2.825124 3 C s 184 2.796204 7 C s
93 -2.559360 4 C s 168 -1.871413 6 C dzz
163 -1.861239 6 C dxx 166 -1.865055 6 C dyy
Vector 268 Occ=0.000000D+00 E= 9.109668D+00
MO Center= 5.8D-01, 2.7D-01, -5.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.947341 7 C s 97 5.438694 4 C s
188 -4.948357 7 C s 101 -4.771439 4 C s
39 -4.194396 2 C s 130 3.319190 5 C s
93 3.286315 4 C s 126 -3.271612 5 C s
180 3.191884 7 C s 43 2.950189 2 C s
Vector 269 Occ=0.000000D+00 E= 9.125687D+00
MO Center= 5.3D-01, 3.1D-01, -5.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.051123 6 C s 43 6.476267 2 C s
68 5.868768 3 C s 130 5.376078 5 C s
72 -5.268841 3 C s 155 5.159952 6 C s
39 -5.092487 2 C s 126 -4.249220 5 C s
151 3.032358 6 C s 64 2.947224 3 C s
Vector 270 Occ=0.000000D+00 E= 9.236276D+00
MO Center= 6.2D-01, 2.2D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.477562 7 C s 155 -6.839203 6 C s
97 -6.799736 4 C s 126 6.778233 5 C s
39 -6.638326 2 C s 68 6.587959 3 C s
130 -3.017039 5 C s 43 -2.772469 2 C s
101 2.719484 4 C s 93 -2.309786 4 C s
Vector 271 Occ=0.000000D+00 E= 1.790394D+01
MO Center= -1.9D+00, -2.8D-01, 2.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.802664 1 O s 10 5.428437 1 O s
43 3.673792 2 C s 209 3.673919 8 O s
159 -3.361553 6 C s 213 3.121029 8 O s
18 -2.916101 1 O dxx 23 -2.921202 1 O dzz
21 -2.905479 1 O dyy 14 -2.674378 1 O s
Vector 272 Occ=0.000000D+00 E= 1.809167D+01
MO Center= -1.1D+00, -1.6D+00, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.451423 8 O s 209 6.496760 8 O s
39 -5.195898 2 C s 184 4.717967 7 C s
10 -4.311865 1 O s 155 -3.686451 6 C s
186 3.630868 7 C py 6 -3.482197 1 O s
68 3.434521 3 C s 40 -3.050353 2 C px
Vector 273 Occ=0.000000D+00 E= 3.478469D+01
MO Center= 7.8D-01, 3.5D-01, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.446319 6 C s 39 3.288506 2 C s
97 3.097933 4 C s 122 2.884920 5 C s
151 2.858214 6 C s 93 2.817310 4 C s
64 2.752720 3 C s 126 2.315296 5 C s
101 2.216506 4 C s 159 -2.183998 6 C s
Vector 274 Occ=0.000000D+00 E= 3.595361D+01
MO Center= 9.1D-01, 5.5D-01, -9.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.712066 4 C s 151 -3.811984 6 C s
64 3.646094 3 C s 93 3.335857 4 C s
126 -3.316514 5 C s 155 -2.804352 6 C s
101 -2.707461 4 C s 43 2.677624 2 C s
188 -2.615669 7 C s 89 -2.511223 4 C s
Vector 275 Occ=0.000000D+00 E= 3.601087D+01
MO Center= 8.0D-01, 7.6D-01, -8.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.831687 6 C s 68 -6.284267 3 C s
155 -6.254559 6 C s 72 6.169030 3 C s
43 -4.952770 2 C s 126 4.412024 5 C s
97 4.321771 4 C s 130 -3.686293 5 C s
101 -3.645742 4 C s 184 3.367417 7 C s
Vector 276 Occ=0.000000D+00 E= 3.605628D+01
MO Center= 8.3D-01, -1.5D-01, -8.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.662242 7 C s 126 -5.677162 5 C s
130 5.616682 5 C s 43 5.412333 2 C s
101 -4.555098 4 C s 188 -4.307932 7 C s
39 -4.269921 2 C s 122 -3.731789 5 C s
97 3.649351 4 C s 180 3.541238 7 C s
Vector 277 Occ=0.000000D+00 E= 3.615104D+01
MO Center= -2.1D-01, 1.2D-01, 2.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.301556 2 C s 35 4.753477 2 C s
130 -4.199742 5 C s 43 -3.995369 2 C s
31 -3.658919 2 C s 155 -3.450357 6 C s
188 2.873344 7 C s 53 -2.736296 2 C dxx
56 -2.584733 2 C dyy 101 2.565333 4 C s
Vector 278 Occ=0.000000D+00 E= 3.673196D+01
MO Center= 1.9D-01, 8.5D-02, -1.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.574992 7 C s 39 5.211063 2 C s
68 -3.860801 3 C s 155 3.421972 6 C s
180 -3.410763 7 C s 35 3.146051 2 C s
64 -2.913865 3 C s 93 2.770357 4 C s
151 2.662250 6 C s 97 2.606381 4 C s
Vector 279 Occ=0.000000D+00 E= 6.721281D+01
MO Center= -1.4D+00, -1.1D+00, 1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.407635 8 O s 209 3.803149 8 O s
10 3.684841 1 O s 6 3.621044 1 O s
43 3.592853 2 C s 159 -3.267634 6 C s
205 -3.213208 8 O s 2 -2.902549 1 O s
72 -2.519988 3 C s 188 2.420334 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813040D+01
MO Center= -1.5D+00, -8.2D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.172162 8 O s 10 6.060782 1 O s
39 5.773606 2 C s 184 -4.765491 7 C s
6 3.833509 1 O s 68 -3.749561 3 C s
155 3.762022 6 C s 186 -3.581171 7 C py
40 3.383144 2 C px 209 -3.342092 8 O s
center of mass
--------------
x = -0.05827321 y = -0.07852419 z = 0.00994181
moments of inertia (a.u.)
------------------
612.697471586874 -92.946113705365 75.150570634918
-92.946113705365 712.804036606274 7.312460818161
75.150570634918 7.312460818161 1308.921545362758
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.350168 0.175084 0.175084 0.000000
1 0 1 0 2.219987 1.109993 1.109993 0.000000
1 0 0 1 -0.172440 -0.086220 -0.086220 -0.000000
2 2 0 0 -42.386052 -217.081981 -217.081981 391.777911
2 1 1 0 -7.512934 -24.881676 -24.881676 42.250418
2 1 0 1 1.123899 20.917025 20.917025 -40.710152
2 0 2 0 -48.537165 -190.353507 -190.353507 332.169849
2 0 1 1 0.316508 1.929809 1.929809 -3.543109
2 0 0 2 -39.949829 -22.213436 -22.213436 4.477043
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 15.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.129368 0.523842 0.482161 0.013754 0.006014 0.000713
2 C -1.539120 0.477071 0.180693 0.000774 -0.039398 0.000164
3 C -0.278919 2.813207 0.048846 0.002284 0.021921 -0.000698
4 C 2.329716 2.888153 -0.236464 -0.010509 -0.010910 0.001675
5 C 3.657248 0.633162 -0.387397 0.006794 0.014943 -0.001053
6 C 2.360424 -1.675837 -0.255947 -0.028861 -0.013563 0.002601
7 C -0.284701 -1.880929 0.029817 0.002356 0.030646 0.000157
8 O -1.358084 -4.045837 0.120127 0.006202 -0.008090 -0.001244
9 H -4.704468 2.188596 0.029685 -0.001598 0.002380 -0.001697
10 H -1.322973 4.567855 0.191048 0.003969 -0.000676 -0.000609
11 H 3.315718 4.679822 -0.330611 0.000510 -0.000919 0.000126
12 H 5.693655 0.629704 -0.604035 -0.000798 -0.000851 0.000195
13 H 3.449794 -3.418977 -0.381671 0.005122 -0.001498 -0.000330
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.14 |
----------------------------------------
| WALL | 0.00 | 6.95 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -382.24900830 0.0D+00 0.01679 0.00487 0.00000 0.00000 161.3
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 1.38017 -0.01204
2 Stretch 1 9 0.96230 0.00311
3 Stretch 2 3 1.40636 0.01253
4 Stretch 2 7 1.41564 -0.01574
5 Stretch 3 4 1.38923 -0.01187
6 Stretch 3 10 1.08308 -0.00265
7 Stretch 4 5 1.38702 -0.00751
8 Stretch 4 11 1.08335 -0.00056
9 Stretch 5 6 1.40312 0.00928
10 Stretch 5 12 1.08370 -0.00081
11 Stretch 6 7 1.41206 -0.01679
12 Stretch 6 13 1.08978 0.00400
13 Stretch 7 8 1.27960 0.00444
14 Bend 1 2 3 117.44505 -0.00694
15 Bend 1 2 7 119.21051 0.00437
16 Bend 2 1 9 107.56202 0.00050
17 Bend 2 3 4 120.11021 -0.00468
18 Bend 2 3 10 120.54778 0.00401
19 Bend 2 7 6 113.77301 0.00263
20 Bend 2 7 8 125.37304 0.00460
21 Bend 3 2 7 123.34398 0.00257
22 Bend 3 4 5 119.01057 0.00020
23 Bend 3 4 11 120.56798 0.00038
24 Bend 4 3 10 119.33776 0.00067
25 Bend 4 5 6 119.90897 -0.00154
26 Bend 4 5 12 120.74266 0.00123
27 Bend 5 4 11 120.42076 -0.00057
28 Bend 5 6 7 123.85279 0.00083
29 Bend 5 6 13 118.38237 -0.00234
30 Bend 6 5 12 119.34831 0.00031
31 Bend 6 7 8 120.85294 -0.00723
32 Bend 7 6 13 117.76484 0.00152
33 Torsion 1 2 3 4 179.56069 -0.00015
34 Torsion 1 2 3 10 0.31580 0.00000
35 Torsion 1 2 7 6 -179.49747 0.00005
36 Torsion 1 2 7 8 0.86749 0.00018
37 Torsion 2 3 4 5 -0.00568 0.00018
38 Torsion 2 3 4 11 -179.70576 0.00014
39 Torsion 2 7 6 5 -0.13346 0.00005
40 Torsion 2 7 6 13 179.89385 -0.00005
41 Torsion 3 2 1 9 17.67018 0.00048
42 Torsion 3 2 7 6 0.24887 0.00007
43 Torsion 3 2 7 8 -179.38616 0.00019
44 Torsion 3 4 5 6 0.11652 -0.00008
45 Torsion 3 4 5 12 -179.79801 -0.00002
46 Torsion 4 3 2 7 -0.18984 -0.00019
47 Torsion 4 5 6 7 -0.04324 -0.00006
48 Torsion 4 5 6 13 179.92929 0.00005
49 Torsion 5 4 3 10 179.24834 0.00005
50 Torsion 5 6 7 8 179.51989 -0.00002
51 Torsion 6 5 4 11 179.81705 -0.00004
52 Torsion 7 2 1 9 -162.56859 0.00052
53 Torsion 7 2 3 10 -179.43473 -0.00004
54 Torsion 7 6 5 12 179.87249 -0.00011
55 Torsion 8 7 6 13 -0.45279 -0.00013
56 Torsion 10 3 4 11 -0.45173 0.00002
57 Torsion 11 4 5 12 -0.09748 0.00002
58 Torsion 12 5 6 13 -0.15498 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12565E-06
Largest S eigenvalue : 7.23111E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 7.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 48.7
Time prior to 1st pass: 48.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2496074869 -7.19D+02 3.99D-03 1.74D-02 50.3
d= 0,ls=0.0,diis 2 -382.2519402290 -2.33D-03 1.41D-03 1.35D-03 52.0
d= 0,ls=0.0,diis 3 -382.2516448246 2.95D-04 9.71D-04 3.72D-03 53.6
d= 0,ls=0.0,diis 4 -382.2520824148 -4.38D-04 2.09D-04 1.44D-04 55.2
d= 0,ls=0.0,diis 5 -382.2520965312 -1.41D-05 8.10D-05 2.99D-05 56.9
d= 0,ls=0.0,diis 6 -382.2520993950 -2.86D-06 3.88D-05 3.06D-06 58.5
d= 0,ls=0.0,diis 7 -382.2520996914 -2.96D-07 4.03D-06 2.55D-07 60.2
Total DFT energy = -382.252099691423
One electron energy = -1198.199775821131
Coulomb energy = 530.788630343302
Exchange-Corr. energy = -51.868088176219
Nuclear repulsion energy = 337.027133962625
Numeric. integr. density = 57.999990008491
Total iterative time = 11.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899556D+01
MO Center= -2.2D+00, 2.5D-01, 2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552712 1 O s 2 0.463276 1 O s
10 0.038348 1 O s 43 0.026256 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887143D+01
MO Center= -7.7D-01, -2.1D+00, 6.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552699 8 O s 205 0.463354 8 O s
213 0.044979 8 O s 39 -0.025674 2 C s
Vector 3 Occ=2.000000D+00 E=-1.005345D+01
MO Center= -8.2D-01, 2.7D-01, 9.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565184 2 C s 31 0.452684 2 C s
39 0.057919 2 C s 35 0.034134 2 C s
188 0.025461 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004101D+01
MO Center= -1.5D-01, -9.9D-01, 1.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565194 7 C s 176 0.452842 7 C s
184 0.050165 7 C s 180 0.035088 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001519D+01
MO Center= -1.3D-01, 1.5D+00, 2.5D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565030 3 C s 60 0.452634 3 C s
159 -0.046445 6 C s 68 0.041060 3 C s
64 0.038650 3 C s 155 0.027850 6 C s
101 0.025984 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000939D+01
MO Center= 2.0D+00, 3.3D-01, -2.1D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564595 5 C s 118 0.452345 5 C s
126 0.046735 5 C s 43 -0.045313 2 C s
130 -0.042914 5 C s 122 0.036764 5 C s
188 0.026992 7 C s 39 0.025033 2 C s
Vector 7 Occ=2.000000D+00 E=-1.000282D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564519 4 C s 89 0.452247 4 C s
97 0.045459 4 C s 93 0.037549 4 C s
188 -0.035115 7 C s 101 -0.034516 4 C s
Vector 8 Occ=2.000000D+00 E=-9.988475D+00
MO Center= 1.3D+00, -8.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565108 6 C s 147 0.452769 6 C s
155 0.045238 6 C s 151 0.036622 6 C s
72 -0.027305 3 C s 159 -0.026720 6 C s
Vector 9 Occ=2.000000D+00 E=-8.930933D-01
MO Center= -2.0D+00, 3.8D-01, 1.9D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508586 1 O s 10 0.350428 1 O s
2 -0.172350 1 O s 35 0.128257 2 C s
39 0.125885 2 C s 1 -0.111734 1 O s
233 0.094331 9 H s 40 0.069945 2 C px
68 -0.069020 3 C s 184 -0.067415 7 C s
Vector 10 Occ=2.000000D+00 E=-7.854224D-01
MO Center= -5.7D-01, -1.7D+00, 5.1D-02, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.457442 8 O s 213 0.357794 8 O s
180 0.210293 7 C s 184 0.173658 7 C s
205 -0.158490 8 O s 204 -0.102749 8 O s
176 -0.097732 7 C s 39 -0.094131 2 C s
211 0.089558 8 O py 151 0.088225 6 C s
Vector 11 Occ=2.000000D+00 E=-6.686492D-01
MO Center= 7.0D-01, 5.9D-01, -7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.250012 4 C s 64 0.243436 3 C s
122 0.238320 5 C s 151 0.169266 6 C s
35 0.153997 2 C s 209 -0.114532 8 O s
213 -0.102048 8 O s 97 0.096505 4 C s
89 -0.094413 4 C s 60 -0.089129 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705433D-01
MO Center= 6.1D-01, 4.0D-01, -6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268396 3 C s 122 -0.263838 5 C s
151 -0.237643 6 C s 35 0.211075 2 C s
155 -0.108507 6 C s 68 0.107523 3 C s
60 -0.101627 3 C s 6 -0.099660 1 O s
118 0.097362 5 C s 126 -0.096576 5 C s
Vector 13 Occ=2.000000D+00 E=-5.453635D-01
MO Center= 3.6D-01, 2.7D-01, -3.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.270837 4 C s 180 -0.220630 7 C s
35 -0.218840 2 C s 151 -0.179486 6 C s
209 0.166441 8 O s 213 0.147402 8 O s
39 -0.111549 2 C s 155 -0.106915 6 C s
89 -0.100268 4 C s 182 -0.099202 7 C py
Vector 14 Occ=2.000000D+00 E=-4.538443D-01
MO Center= -2.5D-01, 3.1D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.197657 6 C s 64 0.189761 3 C s
43 0.179968 2 C s 35 -0.156713 2 C s
68 0.151487 3 C s 188 0.149838 7 C s
7 -0.138902 1 O px 159 -0.138847 6 C s
189 0.134993 7 C px 122 -0.128446 5 C s
Vector 15 Occ=2.000000D+00 E=-4.165892D-01
MO Center= 5.1D-01, 3.6D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.225848 7 C s 93 0.202645 4 C s
122 -0.188682 5 C s 152 -0.124596 6 C px
65 0.123884 3 C px 37 -0.123033 2 C py
209 -0.120899 8 O s 213 -0.102311 8 O s
264 -0.102161 12 H s 7 -0.099703 1 O px
Vector 16 Occ=2.000000D+00 E=-3.722531D-01
MO Center= -2.5D-01, 4.7D-01, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.163528 1 O px 36 -0.147822 2 C px
151 0.145998 6 C s 8 -0.142721 1 O py
66 0.129224 3 C py 234 -0.128586 9 H s
11 0.119002 1 O px 95 0.115314 4 C py
274 0.111972 13 H s 3 0.110999 1 O px
Vector 17 Occ=2.000000D+00 E=-3.212999D-01
MO Center= 8.4D-01, 7.2D-01, -8.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.157026 5 C px 94 0.150730 4 C px
180 0.140796 7 C s 65 -0.133117 3 C px
254 0.130407 11 H s 264 0.124182 12 H s
119 0.113257 5 C px 8 0.110593 1 O py
90 0.108302 4 C px 95 0.105626 4 C py
Vector 18 Occ=2.000000D+00 E=-3.017303D-01
MO Center= 3.6D-03, 3.6D-01, 2.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.166165 2 C py 66 -0.144443 3 C py
7 0.142845 1 O px 181 0.120207 7 C px
33 0.115655 2 C py 11 0.114243 1 O px
124 0.109202 5 C py 93 0.107530 4 C s
62 -0.101834 3 C py 41 0.098809 2 C py
Vector 19 Occ=2.000000D+00 E=-2.653096D-01
MO Center= 4.6D-01, 3.6D-01, -5.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.153283 6 C px 66 -0.137724 3 C py
35 0.135695 2 C s 244 -0.135990 10 H s
95 0.118684 4 C py 274 0.113379 13 H s
180 -0.111185 7 C s 243 -0.110486 10 H s
148 0.107005 6 C px 122 -0.105904 5 C s
Vector 20 Occ=2.000000D+00 E=-2.510709D-01
MO Center= -7.0D-01, 2.0D-01, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.228089 1 O pz 13 0.190530 1 O pz
5 0.156744 1 O pz 10 0.153860 1 O s
38 0.135158 2 C pz 123 0.107552 5 C px
153 -0.105573 6 C py 6 0.099524 1 O s
36 0.096981 2 C px 43 -0.093818 2 C s
Vector 21 Occ=2.000000D+00 E=-2.376470D-01
MO Center= 3.1D-01, 2.2D-01, -3.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.183763 2 C s 159 -0.150100 6 C s
153 -0.137863 6 C py 9 -0.123384 1 O pz
95 -0.118716 4 C py 124 0.115113 5 C py
254 -0.113924 11 H s 8 -0.112577 1 O py
13 -0.108879 1 O pz 38 -0.107919 2 C pz
Vector 22 Occ=2.000000D+00 E=-2.181398D-01
MO Center= -8.8D-01, -5.6D-01, 6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.301143 4 C s 43 0.297485 2 C s
188 -0.284709 7 C s 8 -0.192875 1 O py
211 -0.192705 8 O py 213 0.183629 8 O s
72 0.166486 3 C s 12 -0.149791 1 O py
10 0.140042 1 O s 215 -0.139585 8 O py
Vector 23 Occ=2.000000D+00 E=-1.975361D-01
MO Center= 8.1D-01, -5.8D-02, -8.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.148392 7 C px 94 -0.146527 4 C px
123 0.138817 5 C px 65 0.133813 3 C px
152 -0.132010 6 C px 156 -0.122792 6 C px
274 -0.120527 13 H s 7 0.116880 1 O px
264 0.115793 12 H s 211 -0.108538 8 O py
Vector 24 Occ=2.000000D+00 E=-1.835502D-01
MO Center= -1.0D-01, -3.7D-01, 5.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.186669 1 O pz 13 0.165793 1 O pz
211 0.145488 8 O py 101 0.136991 4 C s
5 0.128466 1 O pz 213 -0.120229 8 O s
182 -0.119076 7 C py 215 0.105929 8 O py
43 -0.104854 2 C s 207 0.103269 8 O py
Vector 25 Occ=2.000000D+00 E=-1.727872D-01
MO Center= -4.2D-01, -1.4D-01, 6.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.287753 2 C s 9 -0.187724 1 O pz
13 -0.171856 1 O pz 72 0.163024 3 C s
8 -0.147663 1 O py 101 -0.144319 4 C s
188 -0.137346 7 C s 5 -0.128612 1 O pz
12 -0.123346 1 O py 182 -0.120035 7 C py
Vector 26 Occ=2.000000D+00 E=-1.418039D-01
MO Center= 1.6D-01, -3.3D-01, -2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.242814 8 O pz 216 0.215049 8 O pz
96 -0.181668 4 C pz 183 0.178419 7 C pz
208 0.166981 8 O pz 67 -0.142123 3 C pz
100 -0.137141 4 C pz 92 -0.120144 4 C pz
125 -0.120539 5 C pz 179 0.119827 7 C pz
Vector 27 Occ=2.000000D+00 E=-7.423752D-02
MO Center= 3.9D-01, 3.6D-01, -3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.218000 3 C pz 71 0.195094 3 C pz
125 -0.194571 5 C pz 154 -0.184949 6 C pz
129 -0.175060 5 C pz 9 -0.159802 1 O pz
158 -0.155726 6 C pz 13 -0.152953 1 O pz
43 0.145343 2 C s 63 0.145482 3 C pz
Vector 28 Occ=2.000000D+00 E=-4.187371D-02
MO Center= -5.9D-01, -1.8D+00, 5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.035681 2 C s 159 -0.959827 6 C s
189 0.427748 7 C px 210 0.345015 8 O px
214 0.335826 8 O px 72 -0.299077 3 C s
190 -0.255806 7 C py 206 0.241516 8 O px
130 0.238880 5 C s 160 0.221084 6 C px
Vector 29 Occ=2.000000D+00 E=-7.259710D-03
MO Center= 4.4D-02, -4.3D-01, -5.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.355303 2 C s 188 -0.341467 7 C s
212 -0.255470 8 O pz 130 0.250656 5 C s
216 -0.243878 8 O pz 100 -0.198790 4 C pz
42 0.193645 2 C pz 44 0.193550 2 C px
96 -0.188784 4 C pz 38 0.178732 2 C pz
Vector 30 Occ=0.000000D+00 E= 9.481209D-02
MO Center= -6.6D-01, 3.3D+00, -5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.420868 10 H s 43 3.357457 2 C s
130 3.270847 5 C s 256 -2.521638 11 H s
159 -2.126371 6 C s 101 2.106603 4 C s
74 1.969915 3 C py 73 -1.417543 3 C px
72 1.369364 3 C s 103 1.290640 4 C py
Vector 31 Occ=0.000000D+00 E= 1.046567D-01
MO Center= 1.7D+00, 1.8D+00, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.026558 6 C s 188 -5.839149 7 C s
266 -3.952438 12 H s 43 -3.911122 2 C s
160 -3.925875 6 C px 130 3.865953 5 C s
189 -3.616454 7 C px 256 -3.531104 11 H s
72 3.334939 3 C s 131 3.103283 5 C px
Vector 32 Occ=0.000000D+00 E= 1.184617D-01
MO Center= 1.9D+00, 9.9D-01, -3.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.564232 7 C s 43 -7.522869 2 C s
101 5.855974 4 C s 256 5.764310 11 H s
102 -5.731141 4 C px 131 5.341164 5 C px
266 -5.359683 12 H s 130 -4.369284 5 C s
103 -3.995778 4 C py 72 -3.778601 3 C s
Vector 33 Occ=0.000000D+00 E= 1.345139D-01
MO Center= 9.6D-01, 1.2D-01, -3.6D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.742394 2 C s 159 -10.577232 6 C s
130 9.140138 5 C s 276 -7.424736 13 H s
246 -7.259519 10 H s 161 -6.592618 6 C py
44 5.662170 2 C px 131 -5.655206 5 C px
74 5.595076 3 C py 160 5.175539 6 C px
Vector 34 Occ=0.000000D+00 E= 1.484628D-01
MO Center= 1.3D+00, 4.8D-01, -2.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.276776 5 C s 72 -7.713951 3 C s
43 7.519406 2 C s 266 7.210737 12 H s
131 -6.765674 5 C px 256 -6.607614 11 H s
276 -6.207412 13 H s 103 5.992020 4 C py
246 5.530357 10 H s 160 3.935603 6 C px
Vector 35 Occ=0.000000D+00 E= 1.554732D-01
MO Center= 1.3D-01, 5.5D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.741145 5 C s 72 -2.101461 3 C s
43 1.969264 2 C s 256 -1.692254 11 H s
103 1.660319 4 C py 246 1.502865 10 H s
131 -1.251959 5 C px 266 1.182192 12 H s
188 -1.132665 7 C s 75 -1.120036 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.777728D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.025983 4 C pz 133 -1.580900 5 C pz
188 0.978863 7 C s 75 -0.927406 3 C pz
72 -0.491174 3 C s 101 0.489193 4 C s
189 0.480959 7 C px 159 -0.474518 6 C s
160 0.452914 6 C px 73 -0.435419 3 C px
Vector 37 Occ=0.000000D+00 E= 1.837338D-01
MO Center= -2.2D-01, 2.0D-01, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.365114 5 C s 159 -7.981786 6 C s
188 -6.786486 7 C s 44 6.072722 2 C px
101 4.999981 4 C s 73 -4.470074 3 C px
161 -4.009314 6 C py 45 -3.522298 2 C py
246 -2.907362 10 H s 72 -2.816182 3 C s
Vector 38 Occ=0.000000D+00 E= 1.892567D-01
MO Center= 8.0D-01, 7.5D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.640232 4 C s 43 -6.621356 2 C s
159 -3.467465 6 C s 188 3.256752 7 C s
73 -2.963749 3 C px 190 2.469116 7 C py
131 2.144157 5 C px 72 -1.976359 3 C s
102 -1.806565 4 C px 266 -1.774784 12 H s
Vector 39 Occ=0.000000D+00 E= 2.013858D-01
MO Center= -1.6D+00, 4.2D-01, -9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.695990 4 C s 188 27.478992 7 C s
159 -16.389723 6 C s 43 -15.179845 2 C s
73 -12.894675 3 C px 72 -10.289642 3 C s
189 10.326191 7 C px 130 -9.626491 5 C s
102 -9.179634 4 C px 160 6.962109 6 C px
Vector 40 Occ=0.000000D+00 E= 2.102683D-01
MO Center= 4.3D-01, 4.8D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.732462 2 C s 130 15.923887 5 C s
188 -14.308221 7 C s 101 -9.547538 4 C s
44 6.240776 2 C px 131 -6.057429 5 C px
103 4.555209 4 C py 159 -4.464666 6 C s
74 4.034560 3 C py 102 3.991743 4 C px
Vector 41 Occ=0.000000D+00 E= 2.140291D-01
MO Center= 3.3D-01, 5.7D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.077327 2 C s 188 -6.724831 7 C s
101 -6.613008 4 C s 130 5.880628 5 C s
131 -4.209890 5 C px 102 4.133063 4 C px
103 3.316867 4 C py 190 -2.867499 7 C py
256 -2.715213 11 H s 44 2.364069 2 C px
Vector 42 Occ=0.000000D+00 E= 2.187839D-01
MO Center= 2.4D+00, 1.6D+00, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.342755 6 C s 188 -11.699110 7 C s
72 11.105538 3 C s 160 -9.042038 6 C px
189 -7.433918 7 C px 43 -7.185094 2 C s
102 6.679686 4 C px 131 6.079984 5 C px
256 -6.083040 11 H s 266 -6.093034 12 H s
Vector 43 Occ=0.000000D+00 E= 2.217131D-01
MO Center= 4.7D-01, 2.7D+00, 1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.205905 5 C s 43 21.884425 2 C s
188 -19.698535 7 C s 159 -10.438173 6 C s
131 -8.882215 5 C px 246 -6.861083 10 H s
103 6.813545 4 C py 74 6.700364 3 C py
44 5.654584 2 C px 101 -5.642329 4 C s
Vector 44 Occ=0.000000D+00 E= 2.288802D-01
MO Center= 1.6D-01, 1.5D-01, -1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.283405 6 C s 43 -7.899943 2 C s
72 7.481548 3 C s 160 -5.867413 6 C px
188 -4.521033 7 C s 189 -4.378809 7 C px
73 3.646122 3 C px 131 3.563494 5 C px
132 -3.194540 5 C py 102 3.088550 4 C px
Vector 45 Occ=0.000000D+00 E= 2.365435D-01
MO Center= 1.4D+00, -6.0D-02, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.956587 2 C s 159 -13.699345 6 C s
101 -11.184793 4 C s 131 -11.172478 5 C px
130 9.422667 5 C s 188 -9.050202 7 C s
266 7.747349 12 H s 74 6.049963 3 C py
44 5.520620 2 C px 72 -4.989878 3 C s
Vector 46 Occ=0.000000D+00 E= 2.427103D-01
MO Center= 9.3D-01, -7.5D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.787239 5 C s 72 27.335884 3 C s
159 25.246068 6 C s 73 16.899720 3 C px
101 -13.901208 4 C s 102 13.824869 4 C px
43 -13.440277 2 C s 160 -11.957688 6 C px
44 -10.093655 2 C px 45 9.564377 2 C py
Vector 47 Occ=0.000000D+00 E= 2.551719D-01
MO Center= 7.3D-01, 5.8D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.567400 4 C s 159 -4.374793 6 C s
73 -3.481154 3 C px 133 2.765440 5 C pz
246 -2.693245 10 H s 103 -2.616250 4 C py
104 -2.615576 4 C pz 161 -2.445581 6 C py
74 2.432772 3 C py 191 -2.364441 7 C pz
Vector 48 Occ=0.000000D+00 E= 2.593796D-01
MO Center= 3.7D-01, 1.1D+00, -9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.199306 3 C s 130 -17.031586 5 C s
103 -13.889020 4 C py 74 12.014907 3 C py
102 9.769027 4 C px 101 -7.185304 4 C s
246 -6.302155 10 H s 159 5.748700 6 C s
73 5.554499 3 C px 256 5.473260 11 H s
Vector 49 Occ=0.000000D+00 E= 2.602326D-01
MO Center= 8.2D-01, -1.3D-01, 2.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.458469 2 C s 101 -19.388686 4 C s
72 -16.004145 3 C s 189 14.642438 7 C px
132 13.595218 5 C py 130 12.116356 5 C s
159 -11.882533 6 C s 102 -10.324480 4 C px
160 9.873598 6 C px 188 5.643735 7 C s
Vector 50 Occ=0.000000D+00 E= 2.627271D-01
MO Center= 1.9D-01, 2.3D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.295418 3 C s 130 -7.751996 5 C s
43 -6.726372 2 C s 102 5.634688 4 C px
159 4.912497 6 C s 189 -4.537119 7 C px
132 -4.491239 5 C py 75 3.435822 3 C pz
46 -3.415680 2 C pz 73 2.627284 3 C px
Vector 51 Occ=0.000000D+00 E= 2.706038D-01
MO Center= 1.4D+00, -2.7D-02, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.322008 2 C s 160 10.126819 6 C px
131 -8.332629 5 C px 276 -8.149075 13 H s
266 7.289019 12 H s 103 5.885983 4 C py
159 -5.883365 6 C s 44 5.361416 2 C px
161 -5.337904 6 C py 101 -5.293073 4 C s
Vector 52 Occ=0.000000D+00 E= 2.747600D-01
MO Center= 4.9D-01, 4.0D-01, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.240158 4 C s 159 -13.317281 6 C s
130 -12.613399 5 C s 72 10.231173 3 C s
103 -9.778617 4 C py 43 -9.619861 2 C s
132 -7.141714 5 C py 131 6.600080 5 C px
188 5.732182 7 C s 256 5.588421 11 H s
Vector 53 Occ=0.000000D+00 E= 2.808531D-01
MO Center= 5.0D-01, -5.0D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 8.138801 7 C pz 46 -7.267621 2 C pz
162 -6.672630 6 C pz 133 5.690946 5 C pz
104 -5.480890 4 C pz 75 5.373579 3 C pz
101 -5.357669 4 C s 72 4.681322 3 C s
130 -3.367138 5 C s 73 3.276944 3 C px
Vector 54 Occ=0.000000D+00 E= 2.843825D-01
MO Center= 2.8D-01, -1.2D-02, -3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.740348 5 C s 72 -16.698410 3 C s
102 -8.386739 4 C px 161 -8.314987 6 C py
188 -8.223809 7 C s 131 -7.904990 5 C px
103 7.179430 4 C py 159 7.156251 6 C s
132 7.096973 5 C py 43 -6.201634 2 C s
Vector 55 Occ=0.000000D+00 E= 3.060187D-01
MO Center= 6.0D-01, -2.2D-01, -1.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 65.990446 2 C s 159 -65.694858 6 C s
130 -35.578829 5 C s 72 34.912297 3 C s
102 32.422961 4 C px 189 26.277533 7 C px
132 -25.923017 5 C py 73 20.169870 3 C px
103 -16.664908 4 C py 190 -14.699872 7 C py
Vector 56 Occ=0.000000D+00 E= 3.149942D-01
MO Center= 1.1D+00, -6.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.387130 4 C s 188 -47.163615 7 C s
159 -45.521508 6 C s 132 -41.153822 5 C py
130 36.741909 5 C s 160 -35.881362 6 C px
43 -29.782368 2 C s 161 -26.097414 6 C py
73 -14.994717 3 C px 45 -14.840183 2 C py
Vector 57 Occ=0.000000D+00 E= 3.263551D-01
MO Center= -2.2D-02, 2.6D-01, -8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.407174 4 C s 130 -40.985664 5 C s
188 33.489795 7 C s 43 -24.692263 2 C s
159 -23.868009 6 C s 72 14.355684 3 C s
103 -13.867025 4 C py 132 -9.645900 5 C py
131 8.980509 5 C px 45 -7.731868 2 C py
Vector 58 Occ=0.000000D+00 E= 3.374688D-01
MO Center= 1.5D-01, 3.3D-01, 9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 72.601460 7 C s 72 -49.452376 3 C s
160 35.327387 6 C px 132 29.398816 5 C py
102 -28.834133 4 C px 189 27.186020 7 C px
101 26.938611 4 C s 159 -26.410219 6 C s
130 -20.800272 5 C s 73 -16.274916 3 C px
Vector 59 Occ=0.000000D+00 E= 3.432604D-01
MO Center= 1.2D-01, 3.2D-02, 3.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.102069 5 C s 43 53.462820 2 C s
159 -40.917548 6 C s 72 -32.432063 3 C s
188 -26.282543 7 C s 44 19.193739 2 C px
73 -15.875927 3 C px 45 -15.014610 2 C py
131 -13.203398 5 C px 161 -10.224535 6 C py
Vector 60 Occ=0.000000D+00 E= 3.488556D-01
MO Center= 2.4D-01, 5.2D-02, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.471959 2 C s 188 -23.520967 7 C s
130 14.585679 5 C s 159 -12.239284 6 C s
101 -10.902442 4 C s 132 -7.139258 5 C py
102 6.863975 4 C px 44 6.409134 2 C px
72 5.946630 3 C s 161 -5.298035 6 C py
Vector 61 Occ=0.000000D+00 E= 3.559767D-01
MO Center= -4.6D-01, 9.2D-01, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.667069 7 C s 72 -26.432171 3 C s
43 -25.457423 2 C s 101 23.882616 4 C s
73 -19.280818 3 C px 102 -18.123393 4 C px
132 13.454545 5 C py 160 8.608940 6 C px
103 6.709973 4 C py 130 6.373486 5 C s
Vector 62 Occ=0.000000D+00 E= 3.791089D-01
MO Center= -7.0D-01, 1.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.729035 2 C s 130 16.145330 5 C s
101 -15.365963 4 C s 72 -14.514666 3 C s
44 8.953368 2 C px 131 -8.763760 5 C px
132 7.218546 5 C py 188 -7.147578 7 C s
160 6.081713 6 C px 159 -5.330011 6 C s
Vector 63 Occ=0.000000D+00 E= 3.997373D-01
MO Center= -6.2D-01, 2.7D-01, 7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.786359 7 C s 72 -25.309710 3 C s
73 -17.863440 3 C px 101 16.724248 4 C s
102 -13.367181 4 C px 160 12.734386 6 C px
132 11.953871 5 C py 43 -11.862189 2 C s
159 -9.184374 6 C s 161 8.696907 6 C py
Vector 64 Occ=0.000000D+00 E= 4.125775D-01
MO Center= 3.4D-01, 1.1D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.920994 7 C s 43 -26.264821 2 C s
72 -26.249622 3 C s 132 25.269219 5 C py
102 -23.114086 4 C px 160 20.083894 6 C px
159 18.013739 6 C s 130 -16.886996 5 C s
74 -10.384216 3 C py 189 7.277924 7 C px
Vector 65 Occ=0.000000D+00 E= 4.161783D-01
MO Center= 9.8D-01, 1.2D+00, -9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.662508 4 C s 102 -14.407374 4 C px
159 -14.348826 6 C s 73 -13.522119 3 C px
43 -12.131952 2 C s 72 -11.164631 3 C s
131 10.870759 5 C px 188 10.839057 7 C s
130 9.055686 5 C s 256 8.753605 11 H s
Vector 66 Occ=0.000000D+00 E= 4.211091D-01
MO Center= -2.4D-01, 1.3D+00, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.589609 5 C s 188 -21.325570 7 C s
103 18.315553 4 C py 74 -16.912295 3 C py
159 16.776625 6 C s 189 -12.209823 7 C px
160 -11.565079 6 C px 43 -11.047734 2 C s
72 -9.109731 3 C s 246 8.808401 10 H s
Vector 67 Occ=0.000000D+00 E= 4.364278D-01
MO Center= 6.1D-01, 2.5D-01, -4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 40.242802 5 C s 72 -26.914332 3 C s
43 25.537913 2 C s 159 -20.748360 6 C s
73 -15.938534 3 C px 131 -15.754759 5 C px
188 -12.637775 7 C s 161 -10.175644 6 C py
44 9.779620 2 C px 103 9.557823 4 C py
Vector 68 Occ=0.000000D+00 E= 4.446664D-01
MO Center= 1.0D+00, -2.1D-01, -9.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.028569 5 C s 159 -11.447395 6 C s
43 10.208216 2 C s 161 -9.668071 6 C py
131 -9.570481 5 C px 276 -7.364698 13 H s
160 6.551145 6 C px 72 -6.262121 3 C s
188 -6.204179 7 C s 101 5.165597 4 C s
Vector 69 Occ=0.000000D+00 E= 4.487359D-01
MO Center= -7.8D-01, -1.2D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.018244 5 C s 188 -24.696013 7 C s
43 14.642401 2 C s 101 -11.951996 4 C s
161 -11.327694 6 C py 44 10.575420 2 C px
189 -9.840059 7 C px 131 -9.094551 5 C px
276 -6.354011 13 H s 14 6.264452 1 O s
Vector 70 Occ=0.000000D+00 E= 4.692475D-01
MO Center= -1.1D+00, -5.4D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -30.507659 3 C s 43 28.524136 2 C s
132 21.464147 5 C py 160 20.988529 6 C px
101 -18.579575 4 C s 130 18.105457 5 C s
102 -14.534573 4 C px 188 14.523082 7 C s
14 -10.951584 1 O s 103 9.437676 4 C py
Vector 71 Occ=0.000000D+00 E= 4.837015D-01
MO Center= -1.4D+00, -9.1D-01, 1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.180060 2 C s 160 8.708705 6 C px
159 -7.504706 6 C s 188 7.405662 7 C s
14 7.016245 1 O s 101 -6.803687 4 C s
190 -6.535194 7 C py 72 -5.969312 3 C s
189 5.974959 7 C px 132 5.021649 5 C py
Vector 72 Occ=0.000000D+00 E= 4.880272D-01
MO Center= -1.2D+00, -1.4D+00, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.563834 2 C s 101 -16.438016 4 C s
160 12.662877 6 C px 72 -9.646845 3 C s
132 9.540341 5 C py 189 8.930122 7 C px
188 8.470118 7 C s 190 -7.246305 7 C py
159 -6.584085 6 C s 46 -5.949292 2 C pz
Vector 73 Occ=0.000000D+00 E= 4.980423D-01
MO Center= -6.5D-02, -9.0D-01, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.541365 4 C s 159 -38.986880 6 C s
103 -18.106780 4 C py 130 -13.980801 5 C s
45 -13.653674 2 C py 132 -13.692623 5 C py
189 13.329395 7 C px 188 11.547191 7 C s
161 -9.756596 6 C py 43 -7.766863 2 C s
Vector 74 Occ=0.000000D+00 E= 5.051789D-01
MO Center= 3.6D-01, 9.9D-02, -4.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.651839 2 C s 188 -27.719838 7 C s
101 -26.746929 4 C s 130 24.799093 5 C s
131 -12.880620 5 C px 103 8.668374 4 C py
102 8.594146 4 C px 44 6.774759 2 C px
256 -5.313897 11 H s 266 5.306610 12 H s
Vector 75 Occ=0.000000D+00 E= 5.216188D-01
MO Center= 2.5D-01, 6.2D-02, 9.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.018394 5 C s 161 -11.941894 6 C py
188 -10.256352 7 C s 44 9.830392 2 C px
73 -6.855966 3 C px 189 -6.330480 7 C px
43 5.889337 2 C s 45 -5.731146 2 C py
276 -5.415038 13 H s 126 4.524132 5 C s
Vector 76 Occ=0.000000D+00 E= 5.445738D-01
MO Center= 2.9D-01, -3.0D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.385647 7 C s 159 -20.768608 6 C s
101 18.989429 4 C s 189 12.390859 7 C px
72 -9.110001 3 C s 73 -8.623893 3 C px
45 -6.940377 2 C py 160 6.781861 6 C px
43 5.827529 2 C s 217 -5.182933 8 O s
Vector 77 Occ=0.000000D+00 E= 5.554958D-01
MO Center= 1.7D-01, 1.2D-01, 1.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -39.357297 7 C s 43 37.520058 2 C s
130 26.065690 5 C s 101 -17.545037 4 C s
159 -15.105421 6 C s 102 11.600916 4 C px
132 -11.395173 5 C py 72 10.149107 3 C s
161 -9.722857 6 C py 44 8.524337 2 C px
Vector 78 Occ=0.000000D+00 E= 5.670810D-01
MO Center= -5.7D-02, -5.6D-01, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.627748 2 C s 159 -34.990459 6 C s
189 14.783662 7 C px 190 -9.546936 7 C py
188 -7.508487 7 C s 102 6.555161 4 C px
101 -6.475427 4 C s 14 -5.818031 1 O s
126 5.780620 5 C s 132 -5.781569 5 C py
Vector 79 Occ=0.000000D+00 E= 5.934312D-01
MO Center= -1.7D-01, -1.2D-01, 2.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.929945 3 C s 14 -5.501632 1 O s
131 5.000160 5 C px 39 4.753254 2 C s
103 -4.606380 4 C py 159 -4.511214 6 C s
217 4.362828 8 O s 74 4.111698 3 C py
44 -4.043786 2 C px 101 3.865125 4 C s
Vector 80 Occ=0.000000D+00 E= 5.993506D-01
MO Center= 5.6D-01, 2.3D-01, -8.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.950450 4 C s 43 -11.991650 2 C s
155 7.670149 6 C s 68 -6.452312 3 C s
130 -6.463096 5 C s 184 5.830065 7 C s
159 -5.768899 6 C s 188 5.066358 7 C s
72 4.965551 3 C s 217 -4.799201 8 O s
Vector 81 Occ=0.000000D+00 E= 6.090825D-01
MO Center= 4.4D-01, 3.0D-01, -1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.835364 2 C s 130 9.818495 5 C s
72 -8.891651 3 C s 159 -8.009728 6 C s
184 7.460096 7 C s 68 6.685940 3 C s
39 5.998576 2 C s 14 -5.917274 1 O s
189 5.267825 7 C px 103 4.304873 4 C py
Vector 82 Occ=0.000000D+00 E= 6.301872D-01
MO Center= 9.2D-01, 5.7D-01, -6.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.897452 2 C s 159 -6.514762 6 C s
101 -6.475619 4 C s 72 5.577881 3 C s
130 -5.195943 5 C s 160 4.728651 6 C px
102 4.579307 4 C px 74 4.018819 3 C py
131 -4.008514 5 C px 73 3.929393 3 C px
Vector 83 Occ=0.000000D+00 E= 6.404334D-01
MO Center= 1.0D+00, 8.0D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.112072 3 C s 101 -2.846544 4 C s
43 2.553965 2 C s 188 -1.801822 7 C s
159 1.581574 6 C s 102 1.438856 4 C px
74 1.194753 3 C py 73 1.133314 3 C px
68 -1.118670 3 C s 132 -1.031784 5 C py
Vector 84 Occ=0.000000D+00 E= 6.499574D-01
MO Center= -3.4D-01, 7.4D-01, 4.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.266657 3 C s 188 -15.239115 7 C s
159 14.777521 6 C s 160 -9.991365 6 C px
189 -8.688959 7 C px 101 -8.639867 4 C s
97 7.133149 4 C s 132 -7.119794 5 C py
102 6.293491 4 C px 73 6.075683 3 C px
Vector 85 Occ=0.000000D+00 E= 6.748858D-01
MO Center= 1.8D-01, 6.7D-01, -3.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.987161 4 C s 126 -9.741509 5 C s
159 -9.451188 6 C s 68 -8.821599 3 C s
73 -6.104346 3 C px 101 6.094097 4 C s
103 -5.370461 4 C py 155 5.250052 6 C s
74 5.157946 3 C py 246 -4.987006 10 H s
Vector 86 Occ=0.000000D+00 E= 6.846575D-01
MO Center= 4.5D-01, 7.6D-01, -2.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.878010 6 C s 43 11.169503 2 C s
189 7.003931 7 C px 188 5.390157 7 C s
126 -5.266127 5 C s 72 -5.008373 3 C s
160 4.516591 6 C px 155 3.907586 6 C s
161 3.207482 6 C py 190 -3.079336 7 C py
Vector 87 Occ=0.000000D+00 E= 6.925674D-01
MO Center= 3.7D-01, 2.7D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.838860 2 C s 159 -12.476413 6 C s
189 6.409630 7 C px 130 -6.077660 5 C s
101 -5.982660 4 C s 126 -5.033673 5 C s
184 -4.893819 7 C s 73 4.624431 3 C px
103 -4.492812 4 C py 190 -4.131503 7 C py
Vector 88 Occ=0.000000D+00 E= 6.968653D-01
MO Center= 6.8D-01, 2.0D-01, 4.7D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.188810 2 C s 159 -14.513499 6 C s
189 8.815284 7 C px 160 6.862291 6 C px
101 -6.623998 4 C s 130 -6.096220 5 C s
188 6.068136 7 C s 126 -5.728060 5 C s
190 -5.088122 7 C py 161 4.655614 6 C py
Vector 89 Occ=0.000000D+00 E= 7.196824D-01
MO Center= 5.5D-01, 3.2D-01, -1.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.480005 6 C s 101 -8.056118 4 C s
43 -7.164070 2 C s 132 6.116695 5 C py
188 6.094385 7 C s 68 -6.021019 3 C s
130 -5.762373 5 C s 155 -5.395853 6 C s
39 5.015321 2 C s 45 4.639517 2 C py
Vector 90 Occ=0.000000D+00 E= 7.284903D-01
MO Center= 4.2D-01, 6.8D-01, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.276282 6 C s 101 -22.955477 4 C s
132 11.365249 5 C py 68 -8.318224 3 C s
45 8.169757 2 C py 155 -6.363073 6 C s
184 6.240648 7 C s 73 6.088666 3 C px
160 5.793706 6 C px 103 5.296508 4 C py
Vector 91 Occ=0.000000D+00 E= 7.305133D-01
MO Center= 1.3D-01, 5.3D-01, -3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.392858 3 C s 130 -17.896896 5 C s
102 13.761948 4 C px 159 13.680222 6 C s
188 -11.890467 7 C s 73 11.550527 3 C px
132 -10.788297 5 C py 160 -10.667196 6 C px
101 -7.479500 4 C s 43 -7.266754 2 C s
Vector 92 Occ=0.000000D+00 E= 7.496508D-01
MO Center= 2.3D-01, 2.0D-01, -1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.627373 2 C s 188 -28.699145 7 C s
130 26.057577 5 C s 101 -22.031427 4 C s
39 -13.350921 2 C s 44 9.787901 2 C px
131 -7.984703 5 C px 103 7.701759 4 C py
126 -7.488723 5 C s 155 7.281105 6 C s
Vector 93 Occ=0.000000D+00 E= 7.701008D-01
MO Center= 1.3D-01, 4.1D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.904150 6 C s 188 -2.774812 7 C s
130 2.602155 5 C s 101 -1.987757 4 C s
75 1.788468 3 C pz 189 -1.532684 7 C px
71 -1.519175 3 C pz 104 -1.477983 4 C pz
46 -1.344975 2 C pz 97 1.337922 4 C s
Vector 94 Occ=0.000000D+00 E= 7.740885D-01
MO Center= 7.4D-01, 3.9D-01, 8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.025656 7 C s 130 -15.329850 5 C s
43 -7.560146 2 C s 101 6.633357 4 C s
189 6.341043 7 C px 160 6.225483 6 C px
44 -5.328069 2 C px 132 5.182200 5 C py
102 -4.303637 4 C px 103 -4.158802 4 C py
Vector 95 Occ=0.000000D+00 E= 7.828080D-01
MO Center= 9.9D-01, 3.6D-01, -2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.241021 5 C s 188 -21.809500 7 C s
159 14.089670 6 C s 97 12.715800 4 C s
189 -10.393647 7 C px 101 -9.760273 4 C s
160 -9.065572 6 C px 103 7.950518 4 C py
126 -7.808831 5 C s 39 6.817602 2 C s
Vector 96 Occ=0.000000D+00 E= 7.858929D-01
MO Center= 5.3D-01, 3.6D-01, 5.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.963631 6 C s 97 6.878885 4 C s
101 -6.839675 4 C s 126 -5.611740 5 C s
130 5.107687 5 C s 188 -3.211199 7 C s
39 -3.163313 2 C s 127 3.156134 5 C px
102 -3.122570 4 C px 131 3.114555 5 C px
Vector 97 Occ=0.000000D+00 E= 7.982193D-01
MO Center= 7.7D-01, 8.8D-01, -1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.421911 2 C s 188 -24.841879 7 C s
101 -20.331937 4 C s 130 20.390475 5 C s
97 13.652359 4 C s 131 -12.247996 5 C px
74 10.003854 3 C py 102 9.846745 4 C px
184 9.509420 7 C s 155 -9.286482 6 C s
Vector 98 Occ=0.000000D+00 E= 8.074068D-01
MO Center= 8.7D-01, 8.0D-01, -3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.056572 4 C px 39 10.807310 2 C s
72 10.166005 3 C s 132 -9.609959 5 C py
188 -9.160478 7 C s 160 -7.137148 6 C px
126 6.650127 5 C s 255 -5.683490 11 H s
43 5.480358 2 C s 103 5.060061 4 C py
Vector 99 Occ=0.000000D+00 E= 8.154708D-01
MO Center= 1.2D+00, 6.9D-01, -2.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.923472 5 C s 159 -26.307733 6 C s
72 -23.102589 3 C s 43 19.827183 2 C s
126 -14.725578 5 C s 73 -14.225949 3 C px
131 -14.119798 5 C px 68 12.765971 3 C s
155 11.101741 6 C s 45 -9.616095 2 C py
Vector 100 Occ=0.000000D+00 E= 8.191319D-01
MO Center= 4.9D-01, -1.3D-01, 1.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.526992 6 C s 72 13.905576 3 C s
101 -10.192364 4 C s 160 -9.203204 6 C px
188 -8.756711 7 C s 73 8.352749 3 C px
102 6.975065 4 C px 130 -6.083094 5 C s
189 -5.754837 7 C px 45 5.465797 2 C py
Vector 101 Occ=0.000000D+00 E= 8.264477D-01
MO Center= 4.1D-01, -8.6D-02, -9.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.604802 2 C s 101 -16.601435 4 C s
184 -15.878474 7 C s 160 11.640548 6 C px
39 10.745805 2 C s 68 -10.525484 3 C s
159 -10.088309 6 C s 97 7.487871 4 C s
131 -7.180639 5 C px 44 6.504071 2 C px
Vector 102 Occ=0.000000D+00 E= 8.289459D-01
MO Center= 5.9D-01, -1.8D-01, 1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.952596 6 C s 43 -10.375996 2 C s
184 -10.189549 7 C s 160 -8.991951 6 C px
188 -8.816206 7 C s 126 -7.340124 5 C s
103 6.679658 4 C py 189 -6.656284 7 C px
45 6.592760 2 C py 101 -6.297684 4 C s
Vector 103 Occ=0.000000D+00 E= 8.589470D-01
MO Center= 3.0D-01, 2.6D-01, 4.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.945143 7 C s 155 -5.817677 6 C s
130 3.822161 5 C s 43 -3.092390 2 C s
185 2.689171 7 C px 72 -2.569098 3 C s
102 -2.414768 4 C px 156 1.940472 6 C px
188 -1.920984 7 C s 99 -1.466685 4 C py
Vector 104 Occ=0.000000D+00 E= 8.671136D-01
MO Center= 7.7D-01, 5.8D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.773328 7 C s 155 -5.121187 6 C s
72 -3.842835 3 C s 132 3.797768 5 C py
130 -3.256905 5 C s 160 2.986960 6 C px
102 -2.833272 4 C px 189 2.787417 7 C px
97 2.690015 4 C s 184 2.599322 7 C s
Vector 105 Occ=0.000000D+00 E= 8.799041D-01
MO Center= 4.5D-01, 8.0D-03, -2.3D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.383079 7 C s 130 -11.143965 5 C s
43 -10.606028 2 C s 72 -10.180268 3 C s
68 9.757884 3 C s 132 9.221445 5 C py
102 -8.208241 4 C px 101 7.900284 4 C s
160 7.714427 6 C px 184 -7.429150 7 C s
Vector 106 Occ=0.000000D+00 E= 8.950310D-01
MO Center= 5.0D-01, 2.8D-01, -2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.653824 7 C s 155 -7.939806 6 C s
72 -7.619794 3 C s 132 5.719161 5 C py
39 5.604485 2 C s 102 -4.814271 4 C px
160 4.527093 6 C px 189 3.944469 7 C px
161 2.994678 6 C py 185 2.970312 7 C px
Vector 107 Occ=0.000000D+00 E= 9.265590D-01
MO Center= -2.8D-01, 3.5D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.811208 7 C s 130 -8.079086 5 C s
155 -8.055451 6 C s 132 5.100380 5 C py
39 4.885280 2 C s 160 4.760377 6 C px
161 4.388748 6 C py 72 -3.755612 3 C s
159 3.743237 6 C s 40 3.530186 2 C px
Vector 108 Occ=0.000000D+00 E= 9.377163D-01
MO Center= 8.4D-01, 3.1D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.281605 2 C s 101 9.977019 4 C s
68 -9.437243 3 C s 126 -9.319084 5 C s
155 8.899951 6 C s 159 -8.864472 6 C s
72 8.432655 3 C s 184 -8.158399 7 C s
103 -8.033464 4 C py 130 -8.061880 5 C s
Vector 109 Occ=0.000000D+00 E= 9.501720D-01
MO Center= 6.4D-01, 5.2D-01, -6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.512981 2 C s 72 -9.124692 3 C s
159 8.971981 6 C s 184 -8.481047 7 C s
132 7.462796 5 C py 101 -7.247916 4 C s
41 6.968281 2 C py 128 -6.820851 5 C py
156 -6.748203 6 C px 130 6.165083 5 C s
Vector 110 Occ=0.000000D+00 E= 9.574386D-01
MO Center= 3.1D-01, 1.4D-01, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.690651 4 C s 159 -4.364055 6 C s
97 -4.007932 4 C s 68 3.682991 3 C s
41 -3.004900 2 C py 72 2.936013 3 C s
132 -2.939892 5 C py 126 2.739940 5 C s
130 -2.727218 5 C s 103 -2.332762 4 C py
Vector 111 Occ=0.000000D+00 E= 9.985935D-01
MO Center= -1.2D-01, 8.5D-02, 2.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.812435 4 C s 159 -5.669794 6 C s
68 3.996486 3 C s 43 -3.801588 2 C s
41 -3.640370 2 C py 161 -3.515987 6 C py
155 3.489859 6 C s 45 -3.097767 2 C py
186 -2.766030 7 C py 132 -2.620781 5 C py
Vector 112 Occ=0.000000D+00 E= 1.013100D+00
MO Center= 7.6D-02, 4.1D-01, 3.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.519040 4 C s 159 -15.071523 6 C s
39 10.491537 2 C s 72 -9.948727 3 C s
73 -9.490391 3 C px 184 9.406621 7 C s
130 8.402105 5 C s 45 -6.147003 2 C py
102 -5.940007 4 C px 188 5.874736 7 C s
Vector 113 Occ=0.000000D+00 E= 1.039189D+00
MO Center= 1.7D-01, 3.3D-01, -6.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.423743 4 C s 43 -2.911738 2 C s
68 -2.656875 3 C s 184 2.408584 7 C s
39 2.157526 2 C s 41 2.151073 2 C py
73 -1.571775 3 C px 70 1.544461 3 C py
71 -1.488660 3 C pz 187 -1.426420 7 C pz
Vector 114 Occ=0.000000D+00 E= 1.069303D+00
MO Center= -4.8D-01, 5.3D-01, 7.2D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.283267 2 C s 188 8.868617 7 C s
39 8.324676 2 C s 189 7.330995 7 C px
72 -6.599050 3 C s 159 -6.617537 6 C s
160 6.074640 6 C px 14 -5.150997 1 O s
69 -4.899925 3 C px 161 4.735412 6 C py
Vector 115 Occ=0.000000D+00 E= 1.092555D+00
MO Center= -6.0D-02, -4.7D-01, 6.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.022205 2 C s 130 -13.780838 5 C s
185 -13.625870 7 C px 41 13.307077 2 C py
188 11.526180 7 C s 159 10.042975 6 C s
39 -8.017705 2 C s 155 7.911857 6 C s
68 -7.499760 3 C s 184 6.454852 7 C s
Vector 116 Occ=0.000000D+00 E= 1.113362D+00
MO Center= 1.5D-01, 1.2D-01, -3.9D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.487278 4 C s 43 -8.998863 2 C s
186 -7.318988 7 C py 130 -6.260991 5 C s
188 6.158581 7 C s 217 -5.900422 8 O s
99 4.489584 4 C py 157 4.397095 6 C py
97 -3.968832 4 C s 155 3.366979 6 C s
Vector 117 Occ=0.000000D+00 E= 1.129434D+00
MO Center= -8.1D-02, 1.9D-01, -1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.316332 2 C s 101 -10.804076 4 C s
40 -8.984547 2 C px 14 -8.815111 1 O s
130 8.601697 5 C s 68 8.120167 3 C s
72 -5.871716 3 C s 126 -5.654032 5 C s
103 5.137848 4 C py 157 5.118560 6 C py
Vector 118 Occ=0.000000D+00 E= 1.147381D+00
MO Center= 8.6D-01, 6.0D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 4.763063 7 C py 130 4.111604 5 C s
97 4.065244 4 C s 184 3.810926 7 C s
101 -3.603914 4 C s 188 -3.621730 7 C s
39 -3.560414 2 C s 41 2.769981 2 C py
68 -2.506555 3 C s 43 2.236104 2 C s
Vector 119 Occ=0.000000D+00 E= 1.171723D+00
MO Center= 4.8D-01, 2.5D-01, 9.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.436784 2 C s 97 -5.034531 4 C s
186 -5.015619 7 C py 184 -4.357466 7 C s
41 -4.324251 2 C py 159 -3.567987 6 C s
101 3.372548 4 C s 68 3.026690 3 C s
155 -2.294061 6 C s 99 2.198108 4 C py
Vector 120 Occ=0.000000D+00 E= 1.186515D+00
MO Center= 9.0D-01, 2.4D-01, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.168284 2 C s 101 2.583438 4 C s
186 -2.266682 7 C py 159 -2.191147 6 C s
156 1.526131 6 C px 97 -1.493181 4 C s
41 -1.320059 2 C py 155 -1.315727 6 C s
69 1.239187 3 C px 40 1.182473 2 C px
Vector 121 Occ=0.000000D+00 E= 1.194904D+00
MO Center= 3.9D-01, 6.6D-01, -6.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.678730 7 C s 72 -4.544685 3 C s
101 4.520051 4 C s 126 3.952060 5 C s
10 3.563918 1 O s 73 -3.069777 3 C px
184 2.998356 7 C s 102 -2.757482 4 C px
160 2.200259 6 C px 132 2.156943 5 C py
Vector 122 Occ=0.000000D+00 E= 1.214450D+00
MO Center= 2.4D-01, 5.0D-01, -4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.020139 7 C s 184 4.310578 7 C s
72 -4.004646 3 C s 10 3.911184 1 O s
14 -3.651458 1 O s 101 3.667440 4 C s
130 -3.571720 5 C s 189 3.391549 7 C px
132 3.115482 5 C py 160 3.130739 6 C px
Vector 123 Occ=0.000000D+00 E= 1.236482D+00
MO Center= -1.9D+00, -1.5D-02, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.700808 4 C s 126 -8.157003 5 C s
14 7.864619 1 O s 155 7.787391 6 C s
68 -6.949083 3 C s 44 6.832482 2 C px
130 6.118469 5 C s 72 -5.795125 3 C s
184 -4.785301 7 C s 186 -4.576156 7 C py
Vector 124 Occ=0.000000D+00 E= 1.258555D+00
MO Center= 1.1D-01, -3.3D-02, -7.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.455080 7 C s 97 8.403750 4 C s
43 -7.742225 2 C s 155 6.643713 6 C s
68 -6.072253 3 C s 72 -5.432416 3 C s
159 5.195075 6 C s 132 4.808978 5 C py
126 -4.570053 5 C s 102 -4.119059 4 C px
Vector 125 Occ=0.000000D+00 E= 1.270995D+00
MO Center= 3.0D-01, 5.6D-01, -1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.114918 3 C s 97 -13.916147 4 C s
43 9.828788 2 C s 126 8.675978 5 C s
188 -8.255188 7 C s 39 -8.092155 2 C s
130 7.161788 5 C s 101 -5.990608 4 C s
70 -5.481746 3 C py 127 -5.248893 5 C px
Vector 126 Occ=0.000000D+00 E= 1.277535D+00
MO Center= -6.5D-01, -1.1D+00, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.658295 6 C s 126 -17.430270 5 C s
39 16.431007 2 C s 184 -15.770493 7 C s
97 15.555096 4 C s 68 -14.837905 3 C s
186 -9.207782 7 C py 40 9.070669 2 C px
127 7.281672 5 C px 157 7.187214 6 C py
Vector 127 Occ=0.000000D+00 E= 1.281380D+00
MO Center= -3.7D-01, 9.6D-03, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 26.045067 3 C s 39 -23.073660 2 C s
126 22.264837 5 C s 97 -22.090576 4 C s
155 -21.569641 6 C s 184 18.866636 7 C s
127 -11.317083 5 C px 40 -10.665587 2 C px
70 -9.836930 3 C py 99 9.078713 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295070D+00
MO Center= 1.4D-01, 6.6D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.189421 2 C s 39 9.116549 2 C s
184 -7.360627 7 C s 101 7.259778 4 C s
10 -6.376208 1 O s 188 6.352165 7 C s
130 -4.945317 5 C s 155 4.699819 6 C s
186 -3.433419 7 C py 68 -3.019197 3 C s
Vector 129 Occ=0.000000D+00 E= 1.306501D+00
MO Center= 6.8D-02, -3.2D-01, 2.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 23.582069 7 C s 126 22.161934 5 C s
155 -20.938847 6 C s 97 -20.735382 4 C s
39 -17.207830 2 C s 68 15.170210 3 C s
130 11.220177 5 C s 127 -10.698946 5 C px
43 10.039989 2 C s 99 9.968523 4 C py
Vector 130 Occ=0.000000D+00 E= 1.335131D+00
MO Center= -5.7D-01, 3.4D-01, 9.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.301489 3 C s 188 12.181003 7 C s
72 -9.092990 3 C s 126 8.992798 5 C s
155 -8.799188 6 C s 39 -8.706145 2 C s
97 -8.115877 4 C s 160 7.934355 6 C px
70 -7.161640 3 C py 132 6.852614 5 C py
Vector 131 Occ=0.000000D+00 E= 1.347996D+00
MO Center= -4.2D-01, 2.7D-01, 9.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.822269 3 C s 155 -8.739556 6 C s
184 7.754586 7 C s 40 -7.207637 2 C px
10 -5.581160 1 O s 70 -4.909120 3 C py
185 4.827091 7 C px 156 4.275834 6 C px
64 -4.145528 3 C s 44 -4.019170 2 C px
Vector 132 Occ=0.000000D+00 E= 1.361012D+00
MO Center= -6.8D-01, -1.5D+00, 8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.315947 3 C s 155 -2.990307 6 C s
191 2.797484 7 C pz 43 2.592062 2 C s
101 -2.542066 4 C s 46 -2.261214 2 C pz
97 2.266007 4 C s 216 1.992118 8 O pz
41 -1.793658 2 C py 189 1.771451 7 C px
Vector 133 Occ=0.000000D+00 E= 1.377065D+00
MO Center= 3.3D-02, 3.2D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.023067 4 C s 184 -10.962921 7 C s
43 7.315877 2 C s 101 -7.070990 4 C s
10 6.690378 1 O s 40 5.777237 2 C px
69 -5.722794 3 C px 68 -4.867935 3 C s
155 -4.845609 6 C s 72 -4.754735 3 C s
Vector 134 Occ=0.000000D+00 E= 1.381558D+00
MO Center= 6.8D-01, 1.6D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.756948 2 C s 126 15.980069 5 C s
159 -12.449608 6 C s 39 -9.998749 2 C s
101 -5.489840 4 C s 160 4.676211 6 C px
127 -4.306996 5 C px 98 -4.060036 4 C px
102 4.060528 4 C px 189 4.031461 7 C px
Vector 135 Occ=0.000000D+00 E= 1.402797D+00
MO Center= 5.2D-01, 1.0D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.984606 6 C s 155 -2.202037 6 C s
43 -2.157606 2 C s 101 -1.768654 4 C s
113 1.608663 4 C dxz 173 1.435916 6 C dyz
39 -1.388678 2 C s 200 1.382846 7 C dxz
171 1.368757 6 C dxz 84 1.250849 3 C dxz
Vector 136 Occ=0.000000D+00 E= 1.420915D+00
MO Center= 2.7D-01, 1.5D-01, 9.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.825206 6 C s 126 7.913574 5 C s
155 -6.626925 6 C s 39 -6.222098 2 C s
130 -6.222814 5 C s 68 5.481758 3 C s
101 -5.259771 4 C s 43 -3.815102 2 C s
188 3.581662 7 C s 40 -3.359355 2 C px
Vector 137 Occ=0.000000D+00 E= 1.428060D+00
MO Center= 1.8D-01, 5.3D-02, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.334433 6 C s 97 8.489076 4 C s
101 -7.387369 4 C s 130 -6.564708 5 C s
128 -4.160509 5 C py 10 -4.101742 1 O s
155 -3.725192 6 C s 156 -3.743275 6 C px
184 3.709435 7 C s 126 3.512119 5 C s
Vector 138 Occ=0.000000D+00 E= 1.434275D+00
MO Center= -5.8D-01, -1.5D+00, 4.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.581520 6 C s 43 22.603201 2 C s
189 11.630548 7 C px 160 5.593183 6 C px
190 -5.141834 7 C py 39 -4.933847 2 C s
72 -4.130019 3 C s 126 4.078421 5 C s
188 3.967670 7 C s 45 -3.492642 2 C py
Vector 139 Occ=0.000000D+00 E= 1.438637D+00
MO Center= 1.0D+00, 8.7D-02, -9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.580392 5 C s 155 -13.887378 6 C s
97 -13.516284 4 C s 43 -13.381878 2 C s
72 11.664579 3 C s 159 9.242539 6 C s
130 -8.846326 5 C s 99 6.782635 4 C py
156 6.754035 6 C px 68 6.529176 3 C s
Vector 140 Occ=0.000000D+00 E= 1.457708D+00
MO Center= 1.2D-01, 1.2D-01, -1.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.148775 6 C s 130 2.598962 5 C s
68 -2.098003 3 C s 188 -2.079110 7 C s
126 -1.929445 5 C s 39 1.629930 2 C s
142 1.540275 5 C dxz 159 -1.509734 6 C s
43 1.427392 2 C s 202 1.304792 7 C dyz
Vector 141 Occ=0.000000D+00 E= 1.471717D+00
MO Center= 8.3D-01, 7.4D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.549880 4 C s 68 -10.810581 3 C s
39 10.506966 2 C s 184 -8.689043 7 C s
40 6.186728 2 C px 186 -5.976212 7 C py
69 -3.853296 3 C px 101 -3.823788 4 C s
72 3.382163 3 C s 70 3.331161 3 C py
Vector 142 Occ=0.000000D+00 E= 1.496526D+00
MO Center= 4.3D-01, 7.2D-01, -3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.211348 4 C s 126 -18.788406 5 C s
155 18.254831 6 C s 68 -15.768932 3 C s
69 -15.054620 3 C px 188 -14.344146 7 C s
43 14.171707 2 C s 98 -13.598910 4 C px
72 12.796792 3 C s 186 -11.588483 7 C py
Vector 143 Occ=0.000000D+00 E= 1.500799D+00
MO Center= 1.1D+00, 6.5D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.535402 7 C s 68 -9.125046 3 C s
126 -8.803918 5 C s 128 6.396406 5 C py
188 -6.301104 7 C s 159 -5.839609 6 C s
156 5.722827 6 C px 155 5.179862 6 C s
157 4.904449 6 C py 41 3.783728 2 C py
Vector 144 Occ=0.000000D+00 E= 1.515434D+00
MO Center= 7.8D-01, 3.2D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.891197 2 C s 188 6.037627 7 C s
184 -5.560235 7 C s 43 -5.084785 2 C s
72 -4.502728 3 C s 98 3.968458 4 C px
101 3.758624 4 C s 186 -3.430542 7 C py
128 -3.403424 5 C py 69 3.173054 3 C px
Vector 145 Occ=0.000000D+00 E= 1.519445D+00
MO Center= 6.7D-01, -2.0D-01, -1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.858607 7 C s 155 -14.206592 6 C s
126 12.596501 5 C s 186 10.185458 7 C py
39 -9.193274 2 C s 159 9.233238 6 C s
68 -9.120806 3 C s 41 7.963864 2 C py
157 -6.169896 6 C py 188 -6.004285 7 C s
Vector 146 Occ=0.000000D+00 E= 1.538866D+00
MO Center= 9.1D-01, 5.5D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.218839 3 C s 97 -16.954679 4 C s
126 15.366698 5 C s 39 -12.372617 2 C s
99 9.755981 4 C py 70 -8.216643 3 C py
40 -7.959923 2 C px 132 -6.436260 5 C py
128 6.226793 5 C py 159 -6.100405 6 C s
Vector 147 Occ=0.000000D+00 E= 1.544951D+00
MO Center= -2.0D-02, 6.8D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.071705 6 C s 43 -9.777047 2 C s
39 -9.069509 2 C s 72 -6.332415 3 C s
185 -6.069750 7 C px 102 -5.800008 4 C px
159 5.567898 6 C s 156 -5.484720 6 C px
188 4.930152 7 C s 74 -4.651857 3 C py
Vector 148 Occ=0.000000D+00 E= 1.576155D+00
MO Center= 4.1D-01, 5.0D-02, -5.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.695611 7 C s 39 15.432325 2 C s
160 10.329425 6 C px 68 -9.398652 3 C s
130 -8.308090 5 C s 159 -7.181828 6 C s
189 7.098224 7 C px 126 6.579277 5 C s
72 -6.411689 3 C s 10 6.257961 1 O s
Vector 149 Occ=0.000000D+00 E= 1.593752D+00
MO Center= -7.7D-01, 8.7D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.804833 5 C s 155 -8.646341 6 C s
41 6.676701 2 C py 97 5.687361 4 C s
73 -5.436916 3 C px 186 4.984558 7 C py
70 4.378658 3 C py 184 4.268037 7 C s
72 -4.063020 3 C s 43 -3.962271 2 C s
Vector 150 Occ=0.000000D+00 E= 1.609247D+00
MO Center= 9.1D-01, -1.2D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.607930 2 C s 186 -14.603040 7 C py
40 12.181319 2 C px 184 -11.995822 7 C s
213 -10.284028 8 O s 68 -9.523660 3 C s
43 -9.236677 2 C s 155 9.104148 6 C s
126 6.983299 5 C s 10 6.370021 1 O s
Vector 151 Occ=0.000000D+00 E= 1.638475D+00
MO Center= 4.7D-01, 2.7D-01, -4.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.447599 2 C s 68 -18.324943 3 C s
184 -17.745549 7 C s 43 -12.437196 2 C s
97 11.188360 4 C s 130 -10.510087 5 C s
155 10.321825 6 C s 188 9.410561 7 C s
131 7.526852 5 C px 101 6.203312 4 C s
Vector 152 Occ=0.000000D+00 E= 1.648109D+00
MO Center= -2.2D-02, 1.8D-01, 3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.282429 2 C s 185 -14.647586 7 C px
188 13.427829 7 C s 155 12.924482 6 C s
184 -12.861667 7 C s 156 -11.466576 6 C px
130 -10.910621 5 C s 41 9.913309 2 C py
101 9.281261 4 C s 70 8.387698 3 C py
Vector 153 Occ=0.000000D+00 E= 1.661392D+00
MO Center= 4.1D-01, 2.5D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.849416 6 C s 97 -7.739723 4 C s
159 -6.969395 6 C s 101 6.851861 4 C s
184 -6.558137 7 C s 68 6.051718 3 C s
72 -5.894724 3 C s 126 -5.368717 5 C s
102 -4.268646 4 C px 73 -3.931487 3 C px
Vector 154 Occ=0.000000D+00 E= 1.669011D+00
MO Center= 3.2D-01, 5.5D-01, -1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.904533 6 C s 155 -10.770294 6 C s
101 -10.580666 4 C s 184 8.862297 7 C s
188 -8.063425 7 C s 72 7.550526 3 C s
97 7.504084 4 C s 68 -6.409233 3 C s
73 6.263785 3 C px 160 -5.806995 6 C px
Vector 155 Occ=0.000000D+00 E= 1.699078D+00
MO Center= 9.5D-01, 4.0D-01, -8.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.807454 5 C dxz 115 -2.460083 4 C dyz
173 1.913791 6 C dyz 86 1.632129 3 C dyz
133 1.264957 5 C pz 162 -1.234918 6 C pz
191 1.224149 7 C pz 75 1.172595 3 C pz
113 -1.175864 4 C dxz 42 1.159216 2 C pz
Vector 156 Occ=0.000000D+00 E= 1.708758D+00
MO Center= 6.6D-01, -3.7D-02, -7.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.490332 2 C s 130 16.939065 5 C s
159 -10.911913 6 C s 72 -8.787142 3 C s
188 -7.888814 7 C s 68 7.604467 3 C s
184 7.522296 7 C s 131 -7.163565 5 C px
39 -5.783430 2 C s 213 5.705266 8 O s
Vector 157 Occ=0.000000D+00 E= 1.728400D+00
MO Center= 5.9D-01, -5.5D-02, -6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 30.449592 6 C s 184 -30.087989 7 C s
68 -26.876671 3 C s 126 -26.862278 5 C s
39 25.933764 2 C s 97 23.091167 4 C s
101 -12.726809 4 C s 130 12.228740 5 C s
188 -12.051498 7 C s 43 11.876608 2 C s
Vector 158 Occ=0.000000D+00 E= 1.814526D+00
MO Center= 1.1D+00, 5.1D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.280631 6 C s 72 6.770857 3 C s
43 -6.387306 2 C s 160 -5.407013 6 C px
131 4.503688 5 C px 73 4.216541 3 C px
130 -4.039255 5 C s 45 3.810218 2 C py
126 3.362760 5 C s 264 -3.182757 12 H s
Vector 159 Occ=0.000000D+00 E= 1.845574D+00
MO Center= -2.3D-01, -1.5D-01, 3.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.143453 2 C s 184 -15.478989 7 C s
68 -10.804974 3 C s 97 10.736443 4 C s
126 -10.777747 5 C s 186 -10.746988 7 C py
155 8.602530 6 C s 188 -8.526486 7 C s
40 8.015194 2 C px 157 7.182700 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899815D+00
MO Center= 9.8D-02, -7.2D-01, -6.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.604404 2 C s 68 -9.751381 3 C s
155 8.827393 6 C s 184 -5.440678 7 C s
213 -5.297212 8 O s 186 -5.220628 7 C py
126 -5.036176 5 C s 40 4.799445 2 C px
97 4.525301 4 C s 101 4.520414 4 C s
Vector 161 Occ=0.000000D+00 E= 1.932279D+00
MO Center= -5.0D-01, -4.3D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.427524 6 C s 43 -3.522997 2 C s
72 3.323052 3 C s 83 2.495220 3 C dxy
130 -2.483255 5 C s 73 1.941917 3 C px
244 1.794527 10 H s 172 1.720992 6 C dyy
160 -1.648086 6 C px 184 -1.581386 7 C s
Vector 162 Occ=0.000000D+00 E= 1.951008D+00
MO Center= -3.7D-01, -2.7D-01, 8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.737555 6 C s 39 6.277940 2 C s
68 -5.636481 3 C s 126 -4.491787 5 C s
159 -4.498478 6 C s 184 -4.249006 7 C s
40 3.782836 2 C px 186 -3.427135 7 C py
185 -3.389474 7 C px 213 -3.318619 8 O s
Vector 163 Occ=0.000000D+00 E= 2.031595D+00
MO Center= -6.4D-01, -4.8D-01, -1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.108113 7 C s 72 -3.710598 3 C s
68 -3.565096 3 C s 132 3.264092 5 C py
160 3.272775 6 C px 130 -3.027288 5 C s
56 2.630115 2 C dyy 82 -2.578019 3 C dxx
161 2.527313 6 C py 97 2.502183 4 C s
Vector 164 Occ=0.000000D+00 E= 2.081072D+00
MO Center= -1.3D+00, -2.1D-01, 1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.444950 2 C s 101 -1.880571 4 C s
26 1.687453 1 O dxz 55 1.604487 2 C dxz
68 1.340236 3 C s 188 -1.182817 7 C s
41 -1.064877 2 C py 97 -1.058486 4 C s
231 0.920760 8 O dyz 141 0.904674 5 C dxy
Vector 165 Occ=0.000000D+00 E= 2.095246D+00
MO Center= 7.6D-01, 7.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.147758 3 C s 98 4.636817 4 C px
39 -4.191934 2 C s 155 -4.190211 6 C s
69 3.947743 3 C px 186 3.927959 7 C py
128 -3.876220 5 C py 184 3.788302 7 C s
141 -3.712353 5 C dxy 112 3.566949 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.116321D+00
MO Center= -9.6D-01, -1.4D-01, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.637311 2 C py 130 -3.242053 5 C s
101 -3.037260 4 C s 43 2.996757 2 C s
188 2.747429 7 C s 128 -2.168705 5 C py
185 -2.156225 7 C px 69 2.083919 3 C px
161 2.086294 6 C py 156 -1.925446 6 C px
Vector 167 Occ=0.000000D+00 E= 2.150016D+00
MO Center= 1.0D+00, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.787737 4 C s 68 -7.343619 3 C s
112 -5.835987 4 C dxy 83 -5.494880 3 C dxy
126 -4.881608 5 C s 141 -3.759215 5 C dxy
69 -3.450833 3 C px 39 3.222665 2 C s
40 3.066448 2 C px 99 -3.056833 4 C py
Vector 168 Occ=0.000000D+00 E= 2.164718D+00
MO Center= 1.5D+00, -3.5D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.862777 5 C s 155 -8.342206 6 C s
97 -7.178937 4 C s 143 5.224177 5 C dyy
157 -5.008933 6 C py 130 4.893371 5 C s
68 4.533805 3 C s 39 -4.371360 2 C s
127 -4.102795 5 C px 186 3.963517 7 C py
Vector 169 Occ=0.000000D+00 E= 2.255982D+00
MO Center= -1.6D-01, -3.2D-01, 1.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.069486 4 C s 155 9.574399 6 C s
68 -8.981488 3 C s 126 -8.130424 5 C s
43 -8.081625 2 C s 40 8.036235 2 C px
97 7.275047 4 C s 188 6.408284 7 C s
186 -6.083715 7 C py 39 5.836765 2 C s
Vector 170 Occ=0.000000D+00 E= 2.364796D+00
MO Center= -3.3D-01, 4.3D-02, -1.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 5.495175 10 H s 254 -5.317408 11 H s
83 4.806476 3 C dxy 112 4.405259 4 C dxy
114 4.288245 4 C dyy 85 -4.012029 3 C dyy
97 -3.929591 4 C s 68 3.353242 3 C s
93 3.252335 4 C s 130 3.125802 5 C s
Vector 171 Occ=0.000000D+00 E= 2.371655D+00
MO Center= -2.7D-01, -3.2D-01, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.859028 11 H s 114 -6.120466 4 C dyy
112 -5.300126 4 C dxy 93 -5.167993 4 C s
97 4.675964 4 C s 140 4.551450 5 C dxx
244 -4.422843 10 H s 264 -3.913368 12 H s
83 -3.877508 3 C dxy 126 -3.705744 5 C s
Vector 172 Occ=0.000000D+00 E= 2.388703D+00
MO Center= -1.6D-01, -3.7D-02, -6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.462454 5 C dxx 264 -8.328507 12 H s
122 7.235156 5 C s 254 7.226523 11 H s
114 -7.074814 4 C dyy 93 -6.320863 4 C s
126 -6.082522 5 C s 130 5.716145 5 C s
172 -5.391763 6 C dyy 97 5.256785 4 C s
Vector 173 Occ=0.000000D+00 E= 2.482209D+00
MO Center= -1.2D+00, 1.4D-01, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.300068 1 O s 101 -9.040366 4 C s
43 8.008586 2 C s 140 7.768540 5 C dxx
234 -7.137858 9 H s 264 -6.915674 12 H s
274 6.024192 13 H s 172 -5.307856 6 C dyy
122 5.263830 5 C s 126 -5.040737 5 C s
Vector 174 Occ=0.000000D+00 E= 2.537768D+00
MO Center= -8.7D-01, 3.3D-02, 7.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.417991 1 O s 126 5.815576 5 C s
140 -4.922986 5 C dxx 264 4.748498 12 H s
130 4.005293 5 C s 155 -3.923561 6 C s
254 -3.664504 11 H s 112 3.620719 4 C dxy
72 -3.561227 3 C s 97 -3.392671 4 C s
Vector 175 Occ=0.000000D+00 E= 2.636582D+00
MO Center= -6.5D-01, 3.7D-01, 6.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.749530 3 C s 83 11.409916 3 C dxy
97 -11.209051 4 C s 126 10.524120 5 C s
130 -10.119090 5 C s 244 9.952781 10 H s
39 -9.858214 2 C s 112 9.327533 4 C dxy
155 -8.810979 6 C s 254 -8.571388 11 H s
Vector 176 Occ=0.000000D+00 E= 2.697561D+00
MO Center= -6.7D-01, -4.7D-02, 6.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.540901 6 C dxy 10 -7.597318 1 O s
274 6.949223 13 H s 199 6.080365 7 C dxy
126 -5.426965 5 C s 264 -5.342058 12 H s
140 5.230198 5 C dxx 155 4.671770 6 C s
172 -3.836900 6 C dyy 40 -3.707030 2 C px
Vector 177 Occ=0.000000D+00 E= 2.798163D+00
MO Center= 4.6D-01, 3.6D-01, -5.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.331264 5 C s 170 -1.055414 6 C dxy
10 0.959793 1 O s 155 -0.945233 6 C s
199 -0.939149 7 C dxy 72 -0.830351 3 C s
274 -0.725683 13 H s 73 -0.707422 3 C px
264 0.646952 12 H s 67 0.623004 3 C pz
Vector 178 Occ=0.000000D+00 E= 2.808134D+00
MO Center= -9.5D-01, -8.2D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.509919 2 C s 188 -6.334342 7 C s
155 6.080135 6 C s 159 -5.048516 6 C s
72 4.470850 3 C s 199 4.260607 7 C dxy
170 4.074338 6 C dxy 126 -3.947764 5 C s
132 -3.611567 5 C py 102 3.197951 4 C px
Vector 179 Occ=0.000000D+00 E= 2.831086D+00
MO Center= -7.2D-01, -1.6D+00, 6.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.199836 8 O s 186 7.175833 7 C py
39 -5.957822 2 C s 155 -5.634539 6 C s
215 5.257205 8 O py 10 -5.230974 1 O s
40 -4.985463 2 C px 185 4.727540 7 C px
180 -4.494889 7 C s 130 -4.463196 5 C s
Vector 180 Occ=0.000000D+00 E= 2.930601D+00
MO Center= -1.3D+00, 4.9D-02, 6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.909790 6 C s 188 -4.905635 7 C s
101 -4.869824 4 C s 189 -4.413741 7 C px
54 3.050283 2 C dxy 201 2.527235 7 C dyy
44 2.038767 2 C px 72 2.028060 3 C s
213 -2.027345 8 O s 130 2.008592 5 C s
Vector 181 Occ=0.000000D+00 E= 2.977289D+00
MO Center= 1.0D+00, 6.0D-01, -9.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.917020 7 C s 101 1.489986 4 C s
159 -1.361070 6 C s 189 1.140155 7 C px
125 1.087086 5 C pz 67 -0.854477 3 C pz
39 0.827894 2 C s 130 -0.823468 5 C s
72 -0.817598 3 C s 44 -0.809303 2 C px
Vector 182 Occ=0.000000D+00 E= 2.990384D+00
MO Center= 1.4D+00, 9.0D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.269951 5 C s 254 3.155910 11 H s
264 2.926927 12 H s 213 -2.740439 8 O s
101 2.572819 4 C s 184 2.558055 7 C s
188 -2.264244 7 C s 244 2.196986 10 H s
40 -2.037223 2 C px 10 -1.905775 1 O s
Vector 183 Occ=0.000000D+00 E= 2.992698D+00
MO Center= 1.1D+00, 7.4D-01, -1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.474947 4 C s 68 1.189588 3 C s
159 -1.162341 6 C s 96 1.122755 4 C pz
188 1.123305 7 C s 244 1.107851 10 H s
254 1.066620 11 H s 10 -1.040295 1 O s
40 -1.036193 2 C px 14 -0.847629 1 O s
Vector 184 Occ=0.000000D+00 E= 3.015126D+00
MO Center= 4.5D-02, 1.6D-02, -9.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.260206 2 C pz 154 -0.935063 6 C pz
34 -0.895759 2 C pz 43 0.761810 2 C s
150 0.694743 6 C pz 188 -0.575411 7 C s
67 -0.487204 3 C pz 183 0.459902 7 C pz
84 0.449274 3 C dxz 200 0.438676 7 C dxz
Vector 185 Occ=0.000000D+00 E= 3.081473D+00
MO Center= -1.9D-01, -2.7D-01, 2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.400618 4 C s 188 1.926148 7 C s
68 1.874479 3 C s 159 -1.568857 6 C s
183 1.356075 7 C pz 244 1.182382 10 H s
130 -1.112120 5 C s 44 -1.100558 2 C px
189 1.037346 7 C px 213 0.967967 8 O s
Vector 186 Occ=0.000000D+00 E= 3.135807D+00
MO Center= 1.0D+00, 5.0D-01, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.933422 2 C s 186 -3.834547 7 C py
184 -3.797153 7 C s 264 3.634795 12 H s
244 -3.288042 10 H s 127 -3.062525 5 C px
40 2.841938 2 C px 254 -2.797988 11 H s
274 2.798431 13 H s 130 2.763531 5 C s
Vector 187 Occ=0.000000D+00 E= 3.159239D+00
MO Center= 3.0D-01, 2.2D-01, -3.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.359536 2 C s 159 -6.187452 6 C s
189 3.570968 7 C px 160 3.145543 6 C px
155 3.023336 6 C s 188 2.294681 7 C s
190 -2.132506 7 C py 72 -1.979763 3 C s
186 -1.810990 7 C py 274 1.812285 13 H s
Vector 188 Occ=0.000000D+00 E= 3.200210D+00
MO Center= 1.1D+00, 4.6D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.958013 3 C s 155 5.712281 6 C s
70 -3.829133 3 C py 274 3.742029 13 H s
244 3.705876 10 H s 157 3.603839 6 C py
97 -3.047056 4 C s 254 -2.872323 11 H s
39 -2.798228 2 C s 127 2.647501 5 C px
Vector 189 Occ=0.000000D+00 E= 3.267050D+00
MO Center= 6.8D-01, 4.0D-01, -7.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.011805 2 C s 159 -0.806840 6 C s
167 0.709611 6 C dyz 136 -0.700496 5 C dxz
107 -0.656894 4 C dxz 78 0.631749 3 C dxz
155 -0.607529 6 C s 126 0.596362 5 C s
14 -0.582582 1 O s 84 -0.561649 3 C dxz
Vector 190 Occ=0.000000D+00 E= 3.269355D+00
MO Center= 5.5D-01, 3.7D-01, -5.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.025548 2 C s 159 -1.398452 6 C s
39 1.134382 2 C s 14 -0.896534 1 O s
138 -0.764655 5 C dyz 155 -0.759313 6 C s
189 0.759615 7 C px 126 0.718189 5 C s
165 0.679584 6 C dxz 51 -0.664939 2 C dyz
Vector 191 Occ=0.000000D+00 E= 3.298502D+00
MO Center= 6.5D-01, 3.5D-01, -6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.911155 5 C pz 154 0.877318 6 C pz
38 0.868558 2 C pz 96 0.872514 4 C pz
67 -0.866304 3 C pz 115 -0.778579 4 C dyz
202 -0.764631 7 C dyz 142 0.735319 5 C dxz
173 0.708027 6 C dyz 55 0.694250 2 C dxz
Vector 192 Occ=0.000000D+00 E= 3.330449D+00
MO Center= -3.6D-01, 7.0D-02, 4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.901837 1 O s 43 4.719310 2 C s
159 -4.661333 6 C s 213 4.085036 8 O s
14 -2.756533 1 O s 68 -2.289524 3 C s
130 1.842312 5 C s 27 -1.681535 1 O dyy
29 -1.613106 1 O dzz 189 1.402725 7 C px
Vector 193 Occ=0.000000D+00 E= 3.411415D+00
MO Center= 5.5D-01, 3.7D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.906743 1 O s 159 -2.157645 6 C s
97 -2.087675 4 C s 43 1.850898 2 C s
213 1.728864 8 O s 184 -1.693304 7 C s
101 1.556913 4 C s 40 1.100414 2 C px
72 1.089764 3 C s 132 -1.043635 5 C py
Vector 194 Occ=0.000000D+00 E= 3.423323D+00
MO Center= 2.2D-01, 1.2D-01, -2.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.403588 1 O s 213 4.401384 8 O s
43 3.757513 2 C s 126 3.654565 5 C s
159 -2.618097 6 C s 157 -2.199587 6 C py
14 -2.116630 1 O s 186 2.049739 7 C py
184 1.800568 7 C s 69 -1.779836 3 C px
Vector 195 Occ=0.000000D+00 E= 3.475051D+00
MO Center= 5.6D-01, 7.8D-02, -6.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.783465 7 C s 213 4.792618 8 O s
155 -3.343188 6 C s 186 3.160587 7 C py
43 3.034616 2 C s 68 -2.531040 3 C s
157 -2.541858 6 C py 160 2.303917 6 C px
70 1.726176 3 C py 188 1.623729 7 C s
Vector 196 Occ=0.000000D+00 E= 3.482166D+00
MO Center= 7.8D-01, 5.3D-01, -7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.261462 3 C s 43 -2.375556 2 C s
39 -2.139306 2 C s 126 2.116904 5 C s
155 -1.892571 6 C s 213 1.659572 8 O s
188 1.534932 7 C s 97 -1.525757 4 C s
40 -1.444766 2 C px 70 -1.328045 3 C py
Vector 197 Occ=0.000000D+00 E= 3.490122D+00
MO Center= -1.7D-01, -4.6D-01, 1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.999311 8 O s 155 -10.861337 6 C s
68 10.096570 3 C s 43 -9.229302 2 C s
39 -8.879870 2 C s 188 7.694249 7 C s
126 7.480791 5 C s 184 6.842782 7 C s
186 6.555062 7 C py 10 -6.312839 1 O s
Vector 198 Occ=0.000000D+00 E= 3.497637D+00
MO Center= 6.2D-01, 3.6D-01, -7.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.880464 7 C s 213 -2.880493 8 O s
10 2.828103 1 O s 155 2.721173 6 C s
68 -2.266413 3 C s 97 2.008424 4 C s
39 1.956719 2 C s 40 1.942137 2 C px
186 -1.736787 7 C py 43 1.588659 2 C s
Vector 199 Occ=0.000000D+00 E= 3.503647D+00
MO Center= 3.0D-01, 3.4D-01, -1.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.850209 1 O s 184 -5.938035 7 C s
97 5.261098 4 C s 43 4.712134 2 C s
40 3.821360 2 C px 159 -3.441663 6 C s
213 -3.016654 8 O s 126 2.938367 5 C s
68 -2.766869 3 C s 69 -2.688785 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535086D+00
MO Center= 3.8D-01, 8.5D-03, -3.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.559161 2 C s 126 -3.116657 5 C s
213 -1.891352 8 O s 159 1.863236 6 C s
43 -1.719260 2 C s 155 -1.490843 6 C s
68 1.449789 3 C s 264 1.340405 12 H s
97 -1.324202 4 C s 186 -1.303860 7 C py
Vector 201 Occ=0.000000D+00 E= 3.559998D+00
MO Center= 1.7D-01, 3.0D-01, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.829350 2 C s 213 -5.289235 8 O s
126 -4.785973 5 C s 10 4.608225 1 O s
40 4.265143 2 C px 186 -3.855287 7 C py
184 -3.820226 7 C s 97 3.331817 4 C s
70 3.264069 3 C py 43 2.479820 2 C s
Vector 202 Occ=0.000000D+00 E= 3.563314D+00
MO Center= 1.1D+00, 5.6D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 2.532653 7 C py 184 2.381810 7 C s
159 2.235353 6 C s 155 -1.872132 6 C s
132 1.744149 5 C py 102 -1.724304 4 C px
213 1.727978 8 O s 157 -1.450905 6 C py
101 -1.427428 4 C s 40 -1.359417 2 C px
Vector 203 Occ=0.000000D+00 E= 3.572392D+00
MO Center= 3.3D-01, 5.6D-01, -2.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.452084 3 C s 39 -3.242158 2 C s
70 -3.198912 3 C py 103 2.940114 4 C py
159 2.856970 6 C s 99 2.586918 4 C py
74 -2.164425 3 C py 130 2.025784 5 C s
97 -1.992465 4 C s 188 -1.935712 7 C s
Vector 204 Occ=0.000000D+00 E= 3.573853D+00
MO Center= 4.1D-01, 4.1D-01, -3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.034422 3 C s 101 -4.990167 4 C s
130 3.903349 5 C s 159 3.405177 6 C s
155 -3.266385 6 C s 103 3.063488 4 C py
184 -2.762249 7 C s 43 2.458663 2 C s
72 -2.344236 3 C s 188 -2.241005 7 C s
Vector 205 Occ=0.000000D+00 E= 3.586838D+00
MO Center= 9.9D-01, -9.6D-02, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.883267 2 C s 159 -5.608205 6 C s
155 -5.466676 6 C s 72 -4.735047 3 C s
130 4.453582 5 C s 160 4.287514 6 C px
131 -3.954485 5 C px 127 -3.320047 5 C px
213 3.292906 8 O s 126 3.273077 5 C s
Vector 206 Occ=0.000000D+00 E= 3.669958D+00
MO Center= 4.7D-01, 2.5D-01, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.762180 3 C s 184 3.182188 7 C s
68 -3.084828 3 C s 213 -2.671972 8 O s
188 -2.641327 7 C s 132 -2.617436 5 C py
186 -2.464248 7 C py 160 -2.162004 6 C px
39 2.016909 2 C s 40 1.975934 2 C px
Vector 207 Occ=0.000000D+00 E= 3.678753D+00
MO Center= 6.9D-01, 1.8D-01, -6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.023877 6 C s 43 -4.426516 2 C s
40 -4.280927 2 C px 186 3.468392 7 C py
213 2.706639 8 O s 155 -2.684267 6 C s
101 -2.630099 4 C s 132 2.258052 5 C py
188 2.126019 7 C s 127 2.053007 5 C px
Vector 208 Occ=0.000000D+00 E= 3.711706D+00
MO Center= 8.5D-02, 2.9D-01, -2.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.354045 4 C s 159 5.114647 6 C s
126 -4.959251 5 C s 68 -4.728476 3 C s
184 -4.732143 7 C s 72 4.171514 3 C s
155 3.948047 6 C s 130 -3.595206 5 C s
101 -3.433071 4 C s 39 2.674971 2 C s
Vector 209 Occ=0.000000D+00 E= 3.724984D+00
MO Center= 6.2D-01, 1.3D-02, -4.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.843280 4 C s 184 -2.091196 7 C s
159 2.003670 6 C s 68 -1.978163 3 C s
126 -1.833578 5 C s 72 1.683001 3 C s
101 -1.667710 4 C s 130 -1.607963 5 C s
155 1.555051 6 C s 213 -1.187047 8 O s
Vector 210 Occ=0.000000D+00 E= 3.739576D+00
MO Center= 8.5D-01, 3.8D-01, -8.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.143521 2 C dxz 142 -0.989442 5 C dxz
49 -0.965907 2 C dxz 173 -0.906325 6 C dyz
129 0.845754 5 C pz 136 0.847924 5 C dxz
167 0.807876 6 C dyz 115 0.783320 4 C dyz
109 -0.721607 4 C dyz 107 0.523972 4 C dxz
Vector 211 Occ=0.000000D+00 E= 3.751850D+00
MO Center= 2.7D-01, 3.8D-01, -3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.645586 7 C s 97 4.229650 4 C s
155 3.192828 6 C s 126 -3.048961 5 C s
68 -2.864935 3 C s 72 2.694318 3 C s
101 -2.642143 4 C s 130 -2.365503 5 C s
39 2.083805 2 C s 274 2.087409 13 H s
Vector 212 Occ=0.000000D+00 E= 3.752957D+00
MO Center= 2.7D-01, 1.6D-01, -3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.957577 4 C s 274 -2.950380 13 H s
244 -2.837476 10 H s 184 2.102638 7 C s
39 1.899221 2 C s 83 -1.877798 3 C dxy
130 1.843054 5 C s 151 1.785563 6 C s
172 1.768918 6 C dyy 159 -1.529334 6 C s
Vector 213 Occ=0.000000D+00 E= 3.765583D+00
MO Center= 3.8D-01, 1.0D-01, -3.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.695168 7 C s 97 -4.142381 4 C s
39 -3.879695 2 C s 68 3.818452 3 C s
155 -2.721183 6 C s 186 2.540724 7 C py
72 -2.464410 3 C s 130 2.299134 5 C s
126 2.234062 5 C s 10 2.144387 1 O s
Vector 214 Occ=0.000000D+00 E= 3.802506D+00
MO Center= 4.7D-01, 4.6D-01, -5.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.447766 5 C s 97 13.777469 4 C s
155 9.295414 6 C s 68 -7.570872 3 C s
99 -5.838748 4 C py 184 -5.668572 7 C s
127 5.624142 5 C px 39 4.868704 2 C s
157 4.347485 6 C py 69 -4.108562 3 C px
Vector 215 Occ=0.000000D+00 E= 3.861133D+00
MO Center= 5.1D-01, 1.7D-01, -7.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.367725 6 C s 184 -8.503841 7 C s
39 6.815160 2 C s 126 -5.335137 5 C s
68 -4.573869 3 C s 254 4.356208 11 H s
185 -4.175019 7 C px 130 -3.752470 5 C s
97 3.706763 4 C s 156 -3.615618 6 C px
Vector 216 Occ=0.000000D+00 E= 3.869213D+00
MO Center= 5.0D-01, 2.2D-01, -4.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.919715 6 C s 55 1.750846 2 C dxz
202 -1.670439 7 C dyz 142 1.500491 5 C dxz
184 -1.467823 7 C s 86 1.408458 3 C dyz
115 -1.402227 4 C dyz 185 -1.296461 7 C px
173 1.244020 6 C dyz 43 -1.181913 2 C s
Vector 217 Occ=0.000000D+00 E= 3.876854D+00
MO Center= 4.1D-01, 2.7D-01, -6.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.085421 3 C s 39 -9.921321 2 C s
97 -9.364300 4 C s 126 6.485739 5 C s
184 5.418512 7 C s 155 -5.067587 6 C s
188 -4.666251 7 C s 70 -4.008126 3 C py
127 -3.801564 5 C px 122 -3.700160 5 C s
Vector 218 Occ=0.000000D+00 E= 3.893003D+00
MO Center= 4.6D-01, 5.5D-01, -6.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.799934 5 C s 184 3.251967 7 C s
186 2.804777 7 C py 130 -2.728479 5 C s
43 2.598436 2 C s 40 -2.531945 2 C px
39 -2.395090 2 C s 155 -2.212378 6 C s
82 -2.051727 3 C dxx 99 2.049292 4 C py
Vector 219 Occ=0.000000D+00 E= 3.914458D+00
MO Center= 5.2D-01, 4.0D-01, -6.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.065019 3 C s 126 5.584935 5 C s
155 -5.606545 6 C s 97 -5.010119 4 C s
184 4.740280 7 C s 188 4.622430 7 C s
39 -4.402653 2 C s 70 -3.711716 3 C py
160 3.523562 6 C px 93 3.322407 4 C s
Vector 220 Occ=0.000000D+00 E= 3.927676D+00
MO Center= 3.4D-01, 2.9D-01, -3.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.082224 2 C s 188 3.994271 7 C s
186 -3.283654 7 C py 40 2.674468 2 C px
112 -2.621388 4 C dxy 72 -2.531009 3 C s
68 -2.471962 3 C s 10 2.353810 1 O s
54 -2.163094 2 C dxy 132 2.094759 5 C py
Vector 221 Occ=0.000000D+00 E= 3.988618D+00
MO Center= -1.7D+00, 8.4D-01, 3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.534972 2 C s 184 -6.320108 7 C s
68 -5.652640 3 C s 155 5.680592 6 C s
97 4.593592 4 C s 126 -4.286706 5 C s
40 3.779982 2 C px 43 -3.208449 2 C s
186 -3.165882 7 C py 101 2.765480 4 C s
Vector 222 Occ=0.000000D+00 E= 4.036248D+00
MO Center= 5.4D-01, 3.7D-01, -6.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.241566 7 C s 39 16.301958 2 C s
155 12.313806 6 C s 97 12.194363 4 C s
68 -12.062142 3 C s 126 -11.415323 5 C s
112 8.651604 4 C dxy 170 -7.366184 6 C dxy
186 -7.393474 7 C py 83 7.198239 3 C dxy
Vector 223 Occ=0.000000D+00 E= 4.057123D+00
MO Center= 4.9D-01, 3.1D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.308361 7 C s 72 5.213345 3 C s
159 -5.013148 6 C s 132 -4.537219 5 C py
43 4.116744 2 C s 54 -3.750135 2 C dxy
102 3.687038 4 C px 141 -3.338608 5 C dxy
128 2.717043 5 C py 160 -2.630408 6 C px
Vector 224 Occ=0.000000D+00 E= 4.096812D+00
MO Center= 1.2D+00, 1.3D+00, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.682846 6 C s 249 -0.628588 10 H pz
259 -0.617428 11 H pz 269 -0.599489 12 H pz
85 -0.569562 3 C dyy 114 0.556364 4 C dyy
199 -0.547405 7 C dxy 244 0.541418 10 H s
43 -0.500963 2 C s 126 -0.496334 5 C s
Vector 225 Occ=0.000000D+00 E= 4.139328D+00
MO Center= 9.6D-01, 1.1D+00, -9.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.059267 5 C s 43 0.805923 2 C s
249 0.769706 10 H pz 188 -0.764686 7 C s
142 -0.749836 5 C dxz 269 -0.721200 12 H pz
136 0.687191 5 C dxz 252 -0.673416 10 H pz
272 0.630486 12 H pz 86 0.603903 3 C dyz
Vector 226 Occ=0.000000D+00 E= 4.162296D+00
MO Center= 1.5D+00, 1.0D+00, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -0.853051 11 H pz 43 0.828142 2 C s
115 -0.794671 4 C dyz 262 0.796669 11 H pz
109 0.706472 4 C dyz 279 0.625200 13 H pz
173 -0.575194 6 C dyz 167 0.562766 6 C dyz
282 -0.554106 13 H pz 130 0.470352 5 C s
Vector 227 Occ=0.000000D+00 E= 4.185659D+00
MO Center= -4.9D-01, 4.6D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.845522 2 C s 130 6.255040 5 C s
68 6.113625 3 C s 155 -4.972573 6 C s
97 -4.582475 4 C s 126 4.348720 5 C s
39 -3.883218 2 C s 101 -3.590966 4 C s
159 -3.510624 6 C s 188 -3.454197 7 C s
Vector 228 Occ=0.000000D+00 E= 4.189256D+00
MO Center= 1.7D+00, -2.0D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.190200 3 C s 43 1.896608 2 C s
155 -1.883713 6 C s 126 1.793652 5 C s
97 -1.755355 4 C s 39 -1.607152 2 C s
130 1.558271 5 C s 184 1.227850 7 C s
101 -1.064518 4 C s 188 -0.868406 7 C s
Vector 229 Occ=0.000000D+00 E= 4.210450D+00
MO Center= 2.8D-01, 1.2D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.395131 2 C s 126 -10.855154 5 C s
68 -10.277484 3 C s 155 9.496616 6 C s
97 8.836385 4 C s 184 -8.544905 7 C s
159 -5.456661 6 C s 43 4.235265 2 C s
70 4.165369 3 C py 40 3.922496 2 C px
Vector 230 Occ=0.000000D+00 E= 4.241681D+00
MO Center= 2.2D-01, 7.9D-01, -5.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.522416 4 C s 184 -5.142817 7 C s
68 -4.990089 3 C s 254 4.866728 11 H s
93 -3.925462 4 C s 112 -3.832312 4 C dxy
114 -3.619195 4 C dyy 39 3.446828 2 C s
244 -2.835747 10 H s 64 2.574756 3 C s
Vector 231 Occ=0.000000D+00 E= 4.266445D+00
MO Center= 7.4D-01, 4.4D-01, -8.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.382183 4 C s 264 -3.270845 12 H s
254 3.178884 11 H s 126 -3.113537 5 C s
140 3.028113 5 C dxx 274 -2.935730 13 H s
114 -2.870163 4 C dyy 244 2.638620 10 H s
151 2.263571 6 C s 83 2.090677 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.279886D+00
MO Center= 6.4D-01, 5.5D-01, -9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.944743 6 C s 126 8.531317 5 C s
184 7.992032 7 C s 39 -5.366218 2 C s
97 -5.263728 4 C s 274 -4.768868 13 H s
188 4.615492 7 C s 140 -4.535397 5 C dxx
264 4.522783 12 H s 122 -4.398856 5 C s
Vector 233 Occ=0.000000D+00 E= 4.318917D+00
MO Center= 2.2D-01, 1.6D-01, -3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.583589 4 C s 68 4.389525 3 C s
170 3.854061 6 C dxy 159 -3.243273 6 C s
184 3.230998 7 C s 199 2.582747 7 C dxy
39 -2.504805 2 C s 101 2.413517 4 C s
244 2.222883 10 H s 126 2.112233 5 C s
Vector 234 Occ=0.000000D+00 E= 4.371868D+00
MO Center= 7.6D-01, 7.1D-01, -9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.732928 4 C s 68 -8.185641 3 C s
101 -5.412659 4 C s 126 -5.051384 5 C s
43 4.995541 2 C s 155 4.722619 6 C s
64 4.512385 3 C s 93 -4.310245 4 C s
184 -4.081506 7 C s 82 3.616380 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.401043D+00
MO Center= 8.2D-02, 7.7D-01, -5.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.738837 5 C s 68 7.210934 3 C s
39 -6.159147 2 C s 155 -5.823838 6 C s
97 -4.246237 4 C s 130 -3.457156 5 C s
188 2.831831 7 C s 41 -2.740418 2 C py
157 -2.658934 6 C py 93 2.535516 4 C s
Vector 236 Occ=0.000000D+00 E= 4.419144D+00
MO Center= 1.0D-01, 7.7D-01, -7.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.060709 4 C s 72 -3.945613 3 C s
126 -3.749513 5 C s 99 -3.605701 4 C py
128 -3.367475 5 C py 130 2.860395 5 C s
93 -2.774905 4 C s 70 2.609338 3 C py
73 -2.595480 3 C px 111 -2.418426 4 C dxx
Vector 237 Occ=0.000000D+00 E= 4.429529D+00
MO Center= 5.4D-01, 1.3D+00, -8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.766499 3 C px 98 3.645540 4 C px
68 3.466329 3 C s 184 3.429061 7 C s
128 -3.289022 5 C py 101 -3.267574 4 C s
159 3.276500 6 C s 39 -3.165470 2 C s
40 -3.142706 2 C px 126 -3.115252 5 C s
Vector 238 Occ=0.000000D+00 E= 4.512325D+00
MO Center= 5.3D-01, 3.2D-01, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.652185 2 C s 159 -7.178348 6 C s
155 5.767994 6 C s 130 5.308847 5 C s
39 -5.207214 2 C s 126 -5.162165 5 C s
188 -5.103095 7 C s 170 -4.644625 6 C dxy
128 4.031498 5 C py 41 -3.909543 2 C py
Vector 239 Occ=0.000000D+00 E= 4.534450D+00
MO Center= 8.4D-01, 7.7D-02, -8.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.315021 3 C s 41 -4.705575 2 C py
128 4.659790 5 C py 98 -4.495192 4 C px
185 4.326561 7 C px 69 -4.109606 3 C px
274 4.068435 13 H s 83 4.006330 3 C dxy
156 3.969480 6 C px 130 -3.791776 5 C s
Vector 240 Occ=0.000000D+00 E= 4.579278D+00
MO Center= 4.7D-01, 3.1D-02, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.954638 11 H s 112 -5.183832 4 C dxy
114 -5.121681 4 C dyy 264 -4.380834 12 H s
140 4.240760 5 C dxx 184 -4.071214 7 C s
244 -3.922681 10 H s 83 -3.654527 3 C dxy
85 3.365014 3 C dyy 101 3.273105 4 C s
Vector 241 Occ=0.000000D+00 E= 4.727970D+00
MO Center= 3.5D-01, 2.4D-01, -3.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.892582 7 C s 39 7.755656 2 C s
56 -7.116367 2 C dyy 122 6.282801 5 C s
93 -6.222838 4 C s 199 -6.029431 7 C dxy
64 5.936014 3 C s 151 -5.677025 6 C s
68 -5.627717 3 C s 126 -5.612376 5 C s
Vector 242 Occ=0.000000D+00 E= 4.837927D+00
MO Center= 1.4D+00, 6.4D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.948520 5 C s 188 -2.736672 7 C s
97 2.681018 4 C s 159 2.498690 6 C s
244 2.353227 10 H s 39 -2.177136 2 C s
264 -2.117163 12 H s 160 -2.100045 6 C px
72 1.964173 3 C s 254 -1.878321 11 H s
Vector 243 Occ=0.000000D+00 E= 4.888958D+00
MO Center= 3.7D-01, 6.4D-01, -3.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.588377 3 C s 155 -4.590135 6 C s
43 4.115312 2 C s 188 -4.085117 7 C s
130 3.738133 5 C s 170 3.548139 6 C dxy
83 -3.466621 3 C dxy 40 -2.591641 2 C px
101 -2.388518 4 C s 244 -2.372709 10 H s
Vector 244 Occ=0.000000D+00 E= 5.064875D+00
MO Center= 8.7D-01, -1.0D-01, -9.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.897465 6 C dxy 274 2.029955 13 H s
39 -2.015639 2 C s 264 -1.999133 12 H s
101 -1.898221 4 C s 130 -1.799315 5 C s
254 -1.674272 11 H s 35 1.658684 2 C s
199 1.612370 7 C dxy 184 -1.597597 7 C s
Vector 245 Occ=0.000000D+00 E= 5.201820D+00
MO Center= -1.6D+00, 1.6D-01, 1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.386115 2 C s 188 -2.849499 7 C s
159 -2.431062 6 C s 72 1.430503 3 C s
130 1.398557 5 C s 102 1.380581 4 C px
9 1.301071 1 O pz 74 1.299238 3 C py
132 -1.294463 5 C py 199 1.062570 7 C dxy
Vector 246 Occ=0.000000D+00 E= 5.237399D+00
MO Center= 5.3D-02, 4.1D-01, 3.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.356284 2 C s 159 -4.298160 6 C s
189 1.935652 7 C px 54 -1.825530 2 C dxy
37 -1.653500 2 C py 66 -1.464391 3 C py
41 -1.257159 2 C py 68 1.215060 3 C s
95 -1.177903 4 C py 190 -1.144931 7 C py
Vector 247 Occ=0.000000D+00 E= 5.258505D+00
MO Center= 1.0D+00, 8.8D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.055726 5 C s 161 -1.657000 6 C py
73 -1.592782 3 C px 131 -1.447435 5 C px
83 -1.389188 3 C dxy 65 1.368084 3 C px
94 1.293662 4 C px 74 1.226030 3 C py
64 1.213012 3 C s 112 -1.191720 4 C dxy
Vector 248 Occ=0.000000D+00 E= 5.316787D+00
MO Center= -8.8D-01, -1.9D+00, 8.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.525825 8 O pz 191 -1.386127 7 C pz
208 -1.218910 8 O pz 46 1.090886 2 C pz
216 -1.050986 8 O pz 220 0.709943 8 O pz
162 0.669467 6 C pz 75 -0.527947 3 C pz
159 -0.521444 6 C s 155 0.473298 6 C s
Vector 249 Occ=0.000000D+00 E= 5.362002D+00
MO Center= 1.2D+00, 6.1D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.277245 2 C s 114 -3.840013 4 C dyy
159 -3.788089 6 C s 140 3.483195 5 C dxx
254 2.989084 11 H s 83 -2.588562 3 C dxy
170 2.534126 6 C dxy 85 2.481873 3 C dyy
264 -2.488525 12 H s 112 -2.320446 4 C dxy
Vector 250 Occ=0.000000D+00 E= 5.386367D+00
MO Center= 1.1D+00, 1.8D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.792251 4 C dxy 140 -3.805591 5 C dxx
264 3.127184 12 H s 43 3.016760 2 C s
254 -2.825161 11 H s 159 -2.733332 6 C s
172 2.644335 6 C dyy 141 -2.053717 5 C dxy
83 2.013884 3 C dxy 124 1.990410 5 C py
Vector 251 Occ=0.000000D+00 E= 5.643085D+00
MO Center= -5.1D-01, -1.5D+00, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.770268 7 C s 43 4.043936 2 C s
185 -3.862504 7 C px 159 -3.767546 6 C s
41 3.624446 2 C py 72 -3.501780 3 C s
189 3.396381 7 C px 156 -3.232977 6 C px
160 3.156476 6 C px 54 2.377987 2 C dxy
Vector 252 Occ=0.000000D+00 E= 5.893215D+00
MO Center= -1.9D+00, 3.1D-01, 1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.219795 7 C s 186 3.183918 7 C py
40 -3.114871 2 C px 155 -2.786851 6 C s
68 2.705508 3 C s 39 -2.649406 2 C s
188 -2.544110 7 C s 83 -2.395798 3 C dxy
69 2.198553 3 C px 130 2.097458 5 C s
Vector 253 Occ=0.000000D+00 E= 6.251191D+00
MO Center= -1.9D+00, 1.3D-01, 1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.001735 3 C s 68 1.975753 3 C s
83 -1.914998 3 C dxy 159 -1.878896 6 C s
56 1.673361 2 C dyy 188 1.524804 7 C s
101 1.473213 4 C s 7 1.451284 1 O px
97 -1.382540 4 C s 8 -1.339881 1 O py
Vector 254 Occ=0.000000D+00 E= 6.515259D+00
MO Center= -7.8D-01, -1.5D+00, 7.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.888385 3 C s 39 4.663658 2 C s
199 -4.549849 7 C dxy 155 4.224716 6 C s
101 4.063590 4 C s 43 -3.852980 2 C s
184 -3.670291 7 C s 40 3.508657 2 C px
126 -3.047927 5 C s 170 -2.971378 6 C dxy
Vector 255 Occ=0.000000D+00 E= 7.049721D+00
MO Center= -9.3D-01, -1.8D+00, 8.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.563364 8 O dxz 225 -0.880818 8 O dyz
229 -0.806162 8 O dxz 22 0.567746 1 O dyz
231 0.454026 8 O dyz 200 0.437919 7 C dxz
188 0.364025 7 C s 28 -0.327975 1 O dyz
10 0.308251 1 O s 83 -0.296916 3 C dxy
Vector 256 Occ=0.000000D+00 E= 7.086696D+00
MO Center= -2.0D+00, -7.2D-02, 2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.548872 1 O dyz 28 -0.955108 1 O dyz
41 0.784280 2 C py 43 0.698729 2 C s
83 -0.678609 3 C dxy 185 -0.624431 7 C px
101 -0.620666 4 C s 130 -0.623646 5 C s
68 -0.586331 3 C s 56 0.574837 2 C dyy
Vector 257 Occ=0.000000D+00 E= 7.105019D+00
MO Center= -2.1D+00, 5.7D-02, 2.3D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.801962 1 O dxz 26 -1.153529 1 O dxz
43 -1.086742 2 C s 159 0.597055 6 C s
55 -0.547001 2 C dxz 22 -0.455332 1 O dyz
223 0.446416 8 O dxz 101 0.409129 4 C s
184 0.374453 7 C s 56 -0.356636 2 C dyy
Vector 258 Occ=0.000000D+00 E= 7.143987D+00
MO Center= -8.0D-01, -2.0D+00, 7.4D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.334154 7 C dxy 170 1.854785 6 C dxy
56 1.505440 2 C dyy 68 -1.309210 3 C s
83 -1.233428 3 C dxy 126 -1.176377 5 C s
198 -1.146424 7 C dxx 130 1.126757 5 C s
112 -1.088708 4 C dxy 41 0.959736 2 C py
Vector 259 Occ=0.000000D+00 E= 7.296007D+00
MO Center= -8.8D-01, -1.9D+00, 8.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.683924 8 O dyz 231 -1.211935 8 O dyz
223 0.930487 8 O dxz 202 -0.850357 7 C dyz
229 -0.668613 8 O dxz 55 0.548782 2 C dxz
20 -0.536618 1 O dxz 200 -0.483763 7 C dxz
216 -0.465945 8 O pz 26 0.429298 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.377445D+00
MO Center= -2.0D+00, -1.1D-01, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.111156 1 O s 184 -1.789939 7 C s
54 1.697906 2 C dxy 12 1.545976 1 O py
188 1.435154 7 C s 234 -1.360349 9 H s
101 -1.334425 4 C s 19 -1.296505 1 O dxy
25 1.148799 1 O dxy 132 1.037293 5 C py
Vector 261 Occ=0.000000D+00 E= 7.506294D+00
MO Center= -1.8D+00, -4.2D-01, 1.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.427818 1 O s 35 -2.118686 2 C s
40 2.109472 2 C px 68 -2.040617 3 C s
53 -1.791971 2 C dxx 11 1.699945 1 O px
244 -1.549320 10 H s 184 -1.489647 7 C s
85 1.427727 3 C dyy 130 1.426621 5 C s
Vector 262 Occ=0.000000D+00 E= 7.562855D+00
MO Center= -1.2D+00, -1.4D+00, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.407765 6 C s 54 2.289210 2 C dxy
43 -1.684638 2 C s 201 1.618703 7 C dyy
39 1.319083 2 C s 222 1.155012 8 O dxy
155 -1.112517 6 C s 198 -1.112871 7 C dxx
228 -1.100128 8 O dxy 10 -1.086474 1 O s
Vector 263 Occ=0.000000D+00 E= 7.638114D+00
MO Center= -1.8D+00, -5.0D-01, 1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.182659 8 O s 184 3.345213 7 C s
155 -3.214745 6 C s 39 -3.056673 2 C s
186 2.841435 7 C py 10 -2.620001 1 O s
43 -2.359825 2 C s 126 1.972850 5 C s
234 1.981429 9 H s 198 -1.865996 7 C dxx
Vector 264 Occ=0.000000D+00 E= 7.726610D+00
MO Center= -1.5D+00, -1.0D+00, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.012517 8 O s 68 5.931877 3 C s
155 -5.854460 6 C s 39 -5.727795 2 C s
184 5.207479 7 C s 40 -4.514079 2 C px
186 4.468459 7 C py 130 -3.956956 5 C s
10 -3.890608 1 O s 188 3.685180 7 C s
Vector 265 Occ=0.000000D+00 E= 8.773942D+00
MO Center= 8.5D-01, 7.1D-01, -8.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.745609 4 C s 64 3.588261 3 C s
122 3.525430 5 C s 97 2.864479 4 C s
39 2.801682 2 C s 151 2.506174 6 C s
126 2.152034 5 C s 155 2.155853 6 C s
35 1.877858 2 C s 101 1.879708 4 C s
Vector 266 Occ=0.000000D+00 E= 8.886649D+00
MO Center= 4.7D-01, 3.7D-01, -4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.880911 2 C s 64 3.878072 3 C s
122 -3.381455 5 C s 35 3.345261 2 C s
151 -3.349495 6 C s 126 -2.952765 5 C s
68 2.023093 3 C s 155 -1.875684 6 C s
52 -1.699182 2 C dzz 47 -1.686520 2 C dxx
Vector 267 Occ=0.000000D+00 E= 8.919539D+00
MO Center= 2.9D-01, -1.7D-01, -2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.644292 7 C s 93 -3.237199 4 C s
184 2.936873 7 C s 151 2.873386 6 C s
39 2.783404 2 C s 35 2.528214 2 C s
155 2.441018 6 C s 101 2.160724 4 C s
188 2.134603 7 C s 192 -2.082738 7 C dxx
Vector 268 Occ=0.000000D+00 E= 9.094120D+00
MO Center= 5.6D-01, 2.1D-01, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.055195 7 C s 188 -5.469378 7 C s
97 5.226516 4 C s 101 -4.740350 4 C s
39 -3.826842 2 C s 180 3.339119 7 C s
93 3.303659 4 C s 43 3.139029 2 C s
130 3.095628 5 C s 155 -3.025745 6 C s
Vector 269 Occ=0.000000D+00 E= 9.129592D+00
MO Center= 5.4D-01, 3.0D-01, -5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.419478 6 C s 43 6.211790 2 C s
68 5.807562 3 C s 130 5.624558 5 C s
39 -5.414251 2 C s 155 4.913356 6 C s
126 -4.511283 5 C s 72 -4.265979 3 C s
151 2.942278 6 C s 64 2.832776 3 C s
Vector 270 Occ=0.000000D+00 E= 9.231733D+00
MO Center= 6.5D-01, 3.1D-01, -6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.952226 7 C s 97 6.825650 4 C s
68 -6.741868 3 C s 126 -6.763060 5 C s
39 6.562212 2 C s 155 6.493954 6 C s
130 2.977683 5 C s 101 -2.900066 4 C s
43 2.688390 2 C s 188 -2.514036 7 C s
Vector 271 Occ=0.000000D+00 E= 1.791139D+01
MO Center= -1.9D+00, -2.8D-01, 2.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.843724 1 O s 10 5.426995 1 O s
209 3.638488 8 O s 43 3.420895 2 C s
159 -3.114167 6 C s 213 2.969268 8 O s
18 -2.929063 1 O dxx 23 -2.937435 1 O dzz
21 -2.919306 1 O dyy 14 -2.687140 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808077D+01
MO Center= -1.1D+00, -1.6D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.510003 8 O s 209 6.523484 8 O s
39 -4.878561 2 C s 184 4.379720 7 C s
10 -4.281376 1 O s 155 -3.924311 6 C s
68 3.586814 3 C s 6 -3.410906 1 O s
186 3.380039 7 C py 126 3.008633 5 C s
Vector 273 Occ=0.000000D+00 E= 3.476711D+01
MO Center= 7.6D-01, 3.6D-01, -7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.150902 2 C s 155 3.102788 6 C s
151 2.933425 6 C s 93 2.861744 4 C s
97 2.860210 4 C s 64 2.735831 3 C s
122 2.717379 5 C s 126 2.438364 5 C s
68 2.366288 3 C s 101 2.335267 4 C s
Vector 274 Occ=0.000000D+00 E= 3.594823D+01
MO Center= 1.2D+00, 4.1D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.555724 4 C s 155 -4.455652 6 C s
151 -4.021453 6 C s 101 -3.940062 4 C s
188 -3.862092 7 C s 93 3.583826 4 C s
147 2.909434 6 C s 126 -2.852479 5 C s
89 -2.824761 4 C s 64 2.577687 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599923D+01
MO Center= 5.7D-01, 8.6D-01, -5.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.649203 6 C s 68 -6.481439 3 C s
155 -5.337371 6 C s 72 5.058900 3 C s
126 4.621581 5 C s 184 4.038261 7 C s
43 -3.972132 2 C s 64 -3.956205 3 C s
101 -3.434610 4 C s 97 3.363687 4 C s
Vector 276 Occ=0.000000D+00 E= 3.604309D+01
MO Center= 7.3D-01, -3.9D-01, -7.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.519808 7 C s 126 -5.038836 5 C s
43 4.906356 2 C s 130 4.749909 5 C s
180 4.158705 7 C s 188 -3.834238 7 C s
122 -3.706325 5 C s 176 -3.334575 7 C s
39 -3.119337 2 C s 101 -3.035833 4 C s
Vector 277 Occ=0.000000D+00 E= 3.612092D+01
MO Center= -1.1D-01, 3.2D-01, 1.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.973020 2 C s 130 -5.705266 5 C s
43 -5.215816 2 C s 188 5.010403 7 C s
35 4.508563 2 C s 31 -3.646498 2 C s
101 3.393099 4 C s 155 -3.105671 6 C s
97 -3.031286 4 C s 53 -2.867002 2 C dxx
Vector 278 Occ=0.000000D+00 E= 3.667306D+01
MO Center= 2.3D-01, 2.0D-01, -2.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.160288 2 C s 184 -5.132906 7 C s
68 -4.096877 3 C s 35 3.120800 2 C s
155 3.069587 6 C s 64 -3.047474 3 C s
180 -2.999667 7 C s 93 2.714455 4 C s
151 2.719800 6 C s 97 2.684585 4 C s
Vector 279 Occ=0.000000D+00 E= 6.723940D+01
MO Center= -1.4D+00, -1.1D+00, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.436093 8 O s 209 3.885677 8 O s
6 3.572807 1 O s 10 3.534876 1 O s
205 -3.265307 8 O s 2 -2.847315 1 O s
43 2.834314 2 C s 159 -2.749919 6 C s
188 2.424076 7 C s 14 -2.189678 1 O s
Vector 280 Occ=0.000000D+00 E= 6.810146D+01
MO Center= -1.6D+00, -7.8D-01, 1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.127680 1 O s 213 -6.143128 8 O s
39 5.533328 2 C s 184 -4.415822 7 C s
155 4.002371 6 C s 68 -3.981978 3 C s
6 3.887197 1 O s 43 3.463772 2 C s
2 -3.323094 1 O s 186 -3.326417 7 C py
center of mass
--------------
x = -0.06307939 y = -0.07135864 z = 0.00877121
moments of inertia (a.u.)
------------------
603.638814347319 -102.857455633111 76.212019787235
-102.857455633111 731.580351994863 8.286382566226
76.212019787235 8.286382566226 1318.646831470995
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.342837 0.302983 0.302983 -0.263128
1 0 1 0 2.118455 0.880427 0.880427 0.357601
1 0 0 1 -0.168163 -0.055368 -0.055368 -0.057428
2 2 0 0 -42.502784 -222.215340 -222.215340 401.927895
2 1 1 0 -7.552715 -27.482552 -27.482552 47.412389
2 1 0 1 1.109832 21.208375 21.208375 -41.306917
2 0 2 0 -48.237344 -187.845498 -187.845498 327.453651
2 0 1 1 0.338007 2.177030 2.177030 -4.016054
2 0 0 2 -40.037931 -22.257353 -22.257353 4.476775
Line search:
step= 1.00 grad=-5.5D-03 hess= 2.5D-03 energy= -382.252100 mode=downhill
new step= 1.13 predicted energy= -382.252141
--------
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 O 8.0000 -2.20803767 0.24555777 0.25170702
2 C 6.0000 -0.81900373 0.27639909 0.09379391
3 C 6.0000 -0.13295599 1.48322807 0.02501495
4 C 6.0000 1.25935822 1.53756610 -0.12758687
5 C 6.0000 1.95512955 0.33160946 -0.20590905
6 C 6.0000 1.27366930 -0.87994274 -0.13724544
7 C 6.0000 -0.14990186 -0.99395339 0.01389533
8 O 8.0000 -0.77664213 -2.10185688 0.06904065
9 H 1.0000 -2.53873834 1.11472050 0.02528692
10 H 1.0000 -0.69819783 2.40919706 0.10200834
11 H 1.0000 1.77632487 2.48941456 -0.17711156
12 H 1.0000 3.03414055 0.32978432 -0.32058625
13 H 1.0000 1.82906927 -1.80730778 -0.20167848
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 336.8914659463
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2968135045 0.4060176622 -0.0648605008
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12514E-06
Largest S eigenvalue : 7.21559E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 7.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 60.5
Time prior to 1st pass: 60.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2521061792 -7.19D+02 3.69D-04 2.92D-04 62.1
d= 0,ls=0.0,diis 2 -382.2521456497 -3.95D-05 2.19D-04 2.35D-05 63.7
d= 0,ls=0.0,diis 3 -382.2521401321 5.52D-06 1.38D-04 6.66D-05 65.4
d= 0,ls=0.0,diis 4 -382.2521481738 -8.04D-06 2.70D-05 2.60D-06 67.0
d= 0,ls=0.0,diis 5 -382.2521484316 -2.58D-07 9.55D-06 4.95D-07 68.6
Total DFT energy = -382.252148431631
One electron energy = -1197.929321930875
Coulomb energy = 530.650881178616
Exchange-Corr. energy = -51.865173625690
Nuclear repulsion energy = 336.891465946318
Numeric. integr. density = 57.999987444448
Total iterative time = 8.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899557D+01
MO Center= -2.2D+00, 2.5D-01, 2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552712 1 O s 2 0.463277 1 O s
10 0.038329 1 O s 43 0.026389 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887201D+01
MO Center= -7.8D-01, -2.1D+00, 6.9D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552699 8 O s 205 0.463355 8 O s
213 0.044968 8 O s 39 -0.025358 2 C s
Vector 3 Occ=2.000000D+00 E=-1.005340D+01
MO Center= -8.2D-01, 2.8D-01, 9.4D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565179 2 C s 31 0.452685 2 C s
39 0.058065 2 C s 35 0.034041 2 C s
188 0.025929 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004156D+01
MO Center= -1.5D-01, -9.9D-01, 1.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565191 7 C s 176 0.452848 7 C s
184 0.050437 7 C s 180 0.034873 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001522D+01
MO Center= -1.3D-01, 1.5D+00, 2.5D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565031 3 C s 60 0.452634 3 C s
159 -0.046041 6 C s 68 0.041285 3 C s
64 0.038573 3 C s 155 0.027656 6 C s
101 0.026104 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000955D+01
MO Center= 2.0D+00, 3.3D-01, -2.1D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564610 5 C s 118 0.452357 5 C s
126 0.046665 5 C s 43 -0.044901 2 C s
130 -0.042756 5 C s 122 0.036730 5 C s
188 0.027975 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000292D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564538 4 C s 89 0.452263 4 C s
97 0.045079 4 C s 93 0.037590 4 C s
188 -0.035669 7 C s 101 -0.034497 4 C s
Vector 8 Occ=2.000000D+00 E=-9.988511D+00
MO Center= 1.3D+00, -8.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565109 6 C s 147 0.452770 6 C s
155 0.044930 6 C s 151 0.036734 6 C s
72 -0.026716 3 C s 159 -0.026182 6 C s
Vector 9 Occ=2.000000D+00 E=-8.925136D-01
MO Center= -2.0D+00, 3.8D-01, 1.9D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508677 1 O s 10 0.350627 1 O s
2 -0.172383 1 O s 35 0.127715 2 C s
39 0.125849 2 C s 1 -0.111756 1 O s
233 0.094597 9 H s 40 0.070205 2 C px
68 -0.070330 3 C s 184 -0.066931 7 C s
Vector 10 Occ=2.000000D+00 E=-7.859615D-01
MO Center= -5.8D-01, -1.7D+00, 5.1D-02, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.457963 8 O s 213 0.357818 8 O s
180 0.209882 7 C s 184 0.172065 7 C s
205 -0.158657 8 O s 204 -0.102858 8 O s
176 -0.097530 7 C s 39 -0.092909 2 C s
211 0.089352 8 O py 151 0.087139 6 C s
Vector 11 Occ=2.000000D+00 E=-6.684511D-01
MO Center= 7.0D-01, 5.9D-01, -7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249492 4 C s 64 0.243749 3 C s
122 0.238642 5 C s 151 0.169794 6 C s
35 0.154475 2 C s 209 -0.113417 8 O s
213 -0.101415 8 O s 97 0.096586 4 C s
89 -0.094183 4 C s 60 -0.089226 3 C s
Vector 12 Occ=2.000000D+00 E=-5.708311D-01
MO Center= 6.0D-01, 4.0D-01, -6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268105 3 C s 122 -0.264104 5 C s
151 -0.236951 6 C s 35 0.212548 2 C s
155 -0.107956 6 C s 68 0.106861 3 C s
60 -0.101536 3 C s 6 -0.099455 1 O s
118 0.097458 5 C s 126 -0.096723 5 C s
Vector 13 Occ=2.000000D+00 E=-5.448054D-01
MO Center= 3.7D-01, 2.7D-01, -3.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.271819 4 C s 180 -0.220166 7 C s
35 -0.217519 2 C s 151 -0.181235 6 C s
209 0.165430 8 O s 213 0.147013 8 O s
39 -0.111295 2 C s 155 -0.108409 6 C s
89 -0.100590 4 C s 182 -0.098276 7 C py
Vector 14 Occ=2.000000D+00 E=-4.533292D-01
MO Center= -2.5D-01, 3.1D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.197277 6 C s 64 0.189973 3 C s
43 0.180436 2 C s 35 -0.156994 2 C s
68 0.153060 3 C s 188 0.149110 7 C s
7 -0.139640 1 O px 159 -0.136642 6 C s
189 0.135534 7 C px 122 -0.128334 5 C s
Vector 15 Occ=2.000000D+00 E=-4.165388D-01
MO Center= 5.2D-01, 3.6D-01, -5.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226620 7 C s 93 0.202644 4 C s
122 -0.189417 5 C s 65 0.124123 3 C px
152 -0.124721 6 C px 37 -0.122708 2 C py
209 -0.121290 8 O s 213 -0.102810 8 O s
264 -0.102663 12 H s 35 -0.099835 2 C s
Vector 16 Occ=2.000000D+00 E=-3.719677D-01
MO Center= -2.5D-01, 4.7D-01, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.164530 1 O px 36 -0.147856 2 C px
151 0.145401 6 C s 8 -0.141704 1 O py
66 0.129485 3 C py 234 -0.128519 9 H s
11 0.119852 1 O px 95 0.115304 4 C py
130 0.113050 5 C s 274 0.112274 13 H s
Vector 17 Occ=2.000000D+00 E=-3.212003D-01
MO Center= 8.4D-01, 7.1D-01, -8.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.156589 5 C px 94 0.151295 4 C px
180 0.139757 7 C s 65 -0.133042 3 C px
254 0.130323 11 H s 264 0.123914 12 H s
119 0.112972 5 C px 8 0.111157 1 O py
90 0.108686 4 C px 188 0.108972 7 C s
Vector 18 Occ=2.000000D+00 E=-3.010673D-01
MO Center= 8.9D-03, 3.5D-01, 2.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.165370 2 C py 66 -0.144556 3 C py
7 0.142735 1 O px 181 0.119153 7 C px
33 0.115151 2 C py 11 0.114405 1 O px
124 0.108271 5 C py 93 0.107707 4 C s
62 -0.101991 3 C py 180 -0.101661 7 C s
Vector 19 Occ=2.000000D+00 E=-2.651126D-01
MO Center= 4.6D-01, 3.6D-01, -5.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.153320 6 C px 66 -0.138251 3 C py
35 0.135436 2 C s 244 -0.135972 10 H s
95 0.118541 4 C py 274 0.112789 13 H s
180 -0.112228 7 C s 243 -0.110522 10 H s
148 0.106929 6 C px 122 -0.105978 5 C s
Vector 20 Occ=2.000000D+00 E=-2.508909D-01
MO Center= -6.9D-01, 1.9D-01, 1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.226027 1 O pz 13 0.188704 1 O pz
10 0.156287 1 O s 5 0.155360 1 O pz
38 0.133295 2 C pz 123 0.107532 5 C px
153 -0.107388 6 C py 6 0.101826 1 O s
36 0.096348 2 C px 7 -0.093530 1 O px
Vector 21 Occ=2.000000D+00 E=-2.376057D-01
MO Center= 3.0D-01, 2.2D-01, -2.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.185812 2 C s 159 -0.151354 6 C s
153 -0.137144 6 C py 9 -0.126920 1 O pz
95 -0.119384 4 C py 124 0.114698 5 C py
254 -0.114191 11 H s 13 -0.111819 1 O pz
8 -0.109993 1 O py 38 -0.109717 2 C pz
Vector 22 Occ=2.000000D+00 E=-2.184962D-01
MO Center= -8.9D-01, -5.5D-01, 6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.301565 4 C s 43 0.297772 2 C s
188 -0.295896 7 C s 8 -0.193716 1 O py
211 -0.191367 8 O py 213 0.182086 8 O s
72 0.171865 3 C s 12 -0.150566 1 O py
10 0.140130 1 O s 215 -0.138655 8 O py
Vector 23 Occ=2.000000D+00 E=-1.973338D-01
MO Center= 7.9D-01, -6.3D-02, -8.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.149377 7 C px 94 -0.147063 4 C px
123 0.139972 5 C px 65 0.134898 3 C px
152 -0.132193 6 C px 156 -0.123316 6 C px
7 0.117439 1 O px 274 -0.117967 13 H s
264 0.116618 12 H s 211 -0.112931 8 O py
Vector 24 Occ=2.000000D+00 E=-1.836890D-01
MO Center= -9.3D-02, -3.7D-01, 5.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.181852 1 O pz 13 0.161365 1 O pz
211 0.144960 8 O py 101 0.129056 4 C s
5 0.125181 1 O pz 182 -0.122243 7 C py
213 -0.121524 8 O s 215 0.105249 8 O py
207 0.102956 8 O py 124 -0.100433 5 C py
Vector 25 Occ=2.000000D+00 E=-1.728845D-01
MO Center= -4.3D-01, -1.3D-01, 7.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.293747 2 C s 9 -0.193318 1 O pz
13 -0.176773 1 O pz 72 0.165066 3 C s
8 -0.146619 1 O py 101 -0.145928 4 C s
188 -0.142711 7 C s 5 -0.132471 1 O pz
12 -0.122652 1 O py 182 -0.117544 7 C py
Vector 26 Occ=2.000000D+00 E=-1.418974D-01
MO Center= 1.6D-01, -3.3D-01, -2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.243641 8 O pz 216 0.215779 8 O pz
96 -0.181208 4 C pz 183 0.177948 7 C pz
208 0.167539 8 O pz 67 -0.141820 3 C pz
100 -0.136844 4 C pz 125 -0.121022 5 C pz
92 -0.119837 4 C pz 179 0.119548 7 C pz
Vector 27 Occ=2.000000D+00 E=-7.457931D-02
MO Center= 3.9D-01, 3.6D-01, -3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.218116 3 C pz 71 0.194841 3 C pz
125 -0.194228 5 C pz 154 -0.184964 6 C pz
129 -0.174498 5 C pz 9 -0.160110 1 O pz
158 -0.155658 6 C pz 13 -0.153107 1 O pz
63 0.145568 3 C pz 43 0.143086 2 C s
Vector 28 Occ=2.000000D+00 E=-4.217780D-02
MO Center= -5.9D-01, -1.8D+00, 5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.038096 2 C s 159 -0.949764 6 C s
189 0.437184 7 C px 210 0.342896 8 O px
214 0.333855 8 O px 72 -0.284250 3 C s
190 -0.265003 7 C py 206 0.240030 8 O px
160 0.233583 6 C px 130 0.230608 5 C s
Vector 29 Occ=2.000000D+00 E=-7.319787D-03
MO Center= 5.3D-02, -4.2D-01, -6.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.348800 2 C s 188 -0.344753 7 C s
212 -0.254151 8 O pz 130 0.251483 5 C s
216 -0.242649 8 O pz 100 -0.199938 4 C pz
42 0.193295 2 C pz 44 0.192486 2 C px
96 -0.189890 4 C pz 38 0.178520 2 C pz
Vector 30 Occ=0.000000D+00 E= 9.491066D-02
MO Center= -6.5D-01, 3.2D+00, -5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.406335 10 H s 43 3.298603 2 C s
130 3.229936 5 C s 256 -2.528402 11 H s
101 2.140499 4 C s 159 -2.097637 6 C s
74 1.928884 3 C py 73 -1.448807 3 C px
72 1.421578 3 C s 103 1.306082 4 C py
Vector 31 Occ=0.000000D+00 E= 1.046714D-01
MO Center= 1.6D+00, 1.8D+00, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.941204 6 C s 188 -5.896436 7 C s
130 3.979918 5 C s 160 -3.913223 6 C px
266 -3.932362 12 H s 43 -3.765685 2 C s
189 -3.608251 7 C px 256 -3.532992 11 H s
72 3.261426 3 C s 131 3.065801 5 C px
Vector 32 Occ=0.000000D+00 E= 1.184273D-01
MO Center= 1.9D+00, 9.9D-01, -3.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.735224 7 C s 43 -7.517425 2 C s
101 5.797736 4 C s 256 5.775871 11 H s
102 -5.604167 4 C px 131 5.348863 5 C px
266 -5.358605 12 H s 130 -4.426488 5 C s
103 -4.086226 4 C py 72 -3.867898 3 C s
Vector 33 Occ=0.000000D+00 E= 1.344933D-01
MO Center= 9.6D-01, 1.1D-01, -3.8D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.598947 2 C s 159 -10.509561 6 C s
130 9.155618 5 C s 276 -7.438892 13 H s
246 -7.235599 10 H s 161 -6.499514 6 C py
44 5.672261 2 C px 131 -5.683410 5 C px
74 5.449039 3 C py 160 5.298225 6 C px
Vector 34 Occ=0.000000D+00 E= 1.484458D-01
MO Center= 1.3D+00, 5.0D-01, -2.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.163652 5 C s 72 -7.523313 3 C s
43 7.387444 2 C s 266 7.197201 12 H s
131 -6.730032 5 C px 256 -6.635617 11 H s
276 -6.181917 13 H s 103 6.062061 4 C py
246 5.579164 10 H s 160 3.994835 6 C px
Vector 35 Occ=0.000000D+00 E= 1.558277D-01
MO Center= 1.5D-01, 5.5D-01, -6.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.629291 5 C s 72 -1.944881 3 C s
43 1.862626 2 C s 256 -1.588840 11 H s
103 1.579119 4 C py 246 1.397277 10 H s
131 -1.163577 5 C px 188 -1.144425 7 C s
75 -1.119217 3 C pz 266 1.088608 12 H s
Vector 36 Occ=0.000000D+00 E= 1.775470D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.015861 4 C pz 133 -1.569905 5 C pz
188 0.958553 7 C s 75 -0.928632 3 C pz
101 0.486240 4 C s 72 -0.481325 3 C s
159 -0.472338 6 C s 189 0.465670 7 C px
160 0.437638 6 C px 73 -0.427337 3 C px
Vector 37 Occ=0.000000D+00 E= 1.838079D-01
MO Center= -2.3D-01, 1.8D-01, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.390695 5 C s 159 -8.057708 6 C s
188 -6.793395 7 C s 44 6.080657 2 C px
101 5.166322 4 C s 73 -4.646014 3 C px
161 -3.958211 6 C py 45 -3.671584 2 C py
246 -2.902614 10 H s 72 -2.844390 3 C s
Vector 38 Occ=0.000000D+00 E= 1.893139D-01
MO Center= 8.2D-01, 7.5D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.691848 4 C s 43 -6.647373 2 C s
159 -3.493688 6 C s 188 3.495954 7 C s
73 -2.897513 3 C px 190 2.507677 7 C py
131 2.154340 5 C px 72 -2.090675 3 C s
102 -1.784610 4 C px 266 -1.770394 12 H s
Vector 39 Occ=0.000000D+00 E= 2.012874D-01
MO Center= -1.5D+00, 3.6D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.861835 4 C s 188 28.390785 7 C s
159 -16.115137 6 C s 43 -15.819968 2 C s
73 -12.428471 3 C px 72 -10.433604 3 C s
130 -10.378224 5 C s 189 10.077434 7 C px
102 -9.036073 4 C px 160 6.812878 6 C px
Vector 40 Occ=0.000000D+00 E= 2.102980D-01
MO Center= 4.3D-01, 5.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.251457 2 C s 130 15.662562 5 C s
188 -14.124393 7 C s 101 -8.859629 4 C s
44 6.124886 2 C px 131 -5.945022 5 C px
103 4.611554 4 C py 159 -4.630966 6 C s
74 3.814393 3 C py 190 -3.761420 7 C py
Vector 41 Occ=0.000000D+00 E= 2.140847D-01
MO Center= 3.3D-01, 6.0D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.774443 2 C s 188 -6.561840 7 C s
101 -6.257345 4 C s 130 5.544366 5 C s
102 4.071614 4 C px 131 -4.051095 5 C px
103 3.311866 4 C py 190 -2.855665 7 C py
256 -2.734898 11 H s 276 2.415178 13 H s
Vector 42 Occ=0.000000D+00 E= 2.187853D-01
MO Center= 2.4D+00, 1.6D+00, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.016942 6 C s 188 -11.744774 7 C s
72 10.911685 3 C s 160 -8.999115 6 C px
189 -7.365809 7 C px 43 -6.887892 2 C s
102 6.619541 4 C px 256 -6.074958 11 H s
266 -6.059099 12 H s 131 6.010807 5 C px
Vector 43 Occ=0.000000D+00 E= 2.217596D-01
MO Center= 4.8D-01, 2.7D+00, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.190345 5 C s 43 21.681965 2 C s
188 -19.809175 7 C s 159 -10.725808 6 C s
131 -8.959962 5 C px 103 6.944464 4 C py
246 -6.926665 10 H s 74 6.464308 3 C py
44 5.646259 2 C px 101 -5.171633 4 C s
Vector 44 Occ=0.000000D+00 E= 2.288691D-01
MO Center= 1.6D-01, 1.6D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.027283 6 C s 43 -7.506914 2 C s
72 7.302986 3 C s 160 -5.895881 6 C px
188 -4.610367 7 C s 189 -4.406059 7 C px
73 3.701146 3 C px 131 3.452199 5 C px
132 -3.270745 5 C py 102 3.152147 4 C px
Vector 45 Occ=0.000000D+00 E= 2.365570D-01
MO Center= 1.4D+00, -6.8D-02, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.644273 2 C s 159 -13.588468 6 C s
131 -11.121381 5 C px 101 -10.995766 4 C s
188 -9.204141 7 C s 130 9.135408 5 C s
266 7.737450 12 H s 74 5.817760 3 C py
44 5.447076 2 C px 189 4.825711 7 C px
Vector 46 Occ=0.000000D+00 E= 2.427327D-01
MO Center= 9.1D-01, -7.4D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.519380 5 C s 72 27.087275 3 C s
159 25.128555 6 C s 73 17.277577 3 C px
101 -14.181880 4 C s 102 14.015805 4 C px
43 -13.002007 2 C s 160 -12.157268 6 C px
44 -10.055105 2 C px 45 9.925618 2 C py
Vector 47 Occ=0.000000D+00 E= 2.551177D-01
MO Center= 7.3D-01, 6.0D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.560379 4 C s 159 -4.345831 6 C s
73 -3.449913 3 C px 133 2.765649 5 C pz
246 -2.666640 10 H s 104 -2.647427 4 C pz
103 -2.600401 4 C py 161 -2.446604 6 C py
74 2.416101 3 C py 191 -2.341199 7 C pz
Vector 48 Occ=0.000000D+00 E= 2.593763D-01
MO Center= 3.2D-01, 1.1D+00, -8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.839884 3 C s 130 -17.257532 5 C s
103 -13.789189 4 C py 74 11.728312 3 C py
102 10.342835 4 C px 159 6.310760 6 C s
101 -6.186758 4 C s 246 -6.147623 10 H s
161 -5.501300 6 C py 73 5.449151 3 C px
Vector 49 Occ=0.000000D+00 E= 2.601510D-01
MO Center= 8.7D-01, -1.2D-01, 9.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.361783 2 C s 101 -19.715279 4 C s
189 14.727896 7 C px 72 -14.608441 3 C s
132 13.801933 5 C py 159 -11.386187 6 C s
130 11.269347 5 C s 160 10.150099 6 C px
102 -10.093741 4 C px 74 5.726284 3 C py
Vector 50 Occ=0.000000D+00 E= 2.627373D-01
MO Center= 1.8D-01, 2.4D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.795809 3 C s 130 -7.388231 5 C s
43 -6.191694 2 C s 102 5.436025 4 C px
159 4.662059 6 C s 189 -4.356514 7 C px
132 -4.327944 5 C py 46 -3.440211 2 C pz
75 3.444706 3 C pz 73 2.705493 3 C px
Vector 51 Occ=0.000000D+00 E= 2.705987D-01
MO Center= 1.4D+00, -2.5D-02, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.149894 2 C s 160 10.247345 6 C px
131 -8.400626 5 C px 276 -8.175578 13 H s
266 7.344234 12 H s 103 6.122181 4 C py
159 -5.666870 6 C s 44 5.303844 2 C px
101 -5.297410 4 C s 161 -5.245082 6 C py
Vector 52 Occ=0.000000D+00 E= 2.747661D-01
MO Center= 4.8D-01, 4.1D-01, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.099369 4 C s 159 -13.538659 6 C s
130 -12.455545 5 C s 72 9.910109 3 C s
103 -9.784288 4 C py 43 -9.203722 2 C s
132 -7.219421 5 C py 131 6.463285 5 C px
188 5.890029 7 C s 256 5.537954 11 H s
Vector 53 Occ=0.000000D+00 E= 2.807490D-01
MO Center= 5.0D-01, -4.9D-01, 7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 8.110170 7 C pz 46 -7.260129 2 C pz
162 -6.666401 6 C pz 133 5.693877 5 C pz
104 -5.466537 4 C pz 101 -5.413715 4 C s
75 5.386534 3 C pz 72 4.529854 3 C s
73 3.226248 3 C px 130 -3.184840 5 C s
Vector 54 Occ=0.000000D+00 E= 2.843493D-01
MO Center= 2.7D-01, -8.6D-03, -2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.585190 5 C s 72 -16.369747 3 C s
188 -8.395895 7 C s 102 -8.307018 4 C px
161 -8.308902 6 C py 131 -7.857262 5 C px
159 7.234632 6 C s 103 7.130014 4 C py
132 7.003146 5 C py 43 -6.449512 2 C s
Vector 55 Occ=0.000000D+00 E= 3.059547D-01
MO Center= 6.0D-01, -2.2D-01, -2.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 65.616313 2 C s 159 -65.645831 6 C s
72 35.338261 3 C s 130 -35.177665 5 C s
102 31.976512 4 C px 189 26.616849 7 C px
132 -25.664656 5 C py 73 19.531567 3 C px
103 -16.390357 4 C py 190 -14.910559 7 C py
Vector 56 Occ=0.000000D+00 E= 3.148988D-01
MO Center= 1.1D+00, -6.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 71.593625 4 C s 188 -48.374206 7 C s
159 -45.163034 6 C s 132 -40.948192 5 C py
130 38.316668 5 C s 160 -36.067380 6 C px
43 -29.223767 2 C s 161 -26.166827 6 C py
73 -15.239456 3 C px 45 -14.837610 2 C py
Vector 57 Occ=0.000000D+00 E= 3.262461D-01
MO Center= -2.6D-02, 2.6D-01, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.129796 4 C s 130 -39.461607 5 C s
188 32.559747 7 C s 43 -24.823577 2 C s
159 -24.525451 6 C s 103 -14.098213 4 C py
72 13.883884 3 C s 132 -10.792074 5 C py
131 8.844071 5 C px 190 7.417294 7 C py
Vector 58 Occ=0.000000D+00 E= 3.371255D-01
MO Center= 1.2D-01, 3.5D-01, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 73.193702 7 C s 72 -47.891867 3 C s
160 34.386308 6 C px 132 28.246645 5 C py
102 -27.746778 4 C px 101 27.449855 4 C s
189 26.542557 7 C px 159 -25.595091 6 C s
130 -22.855568 5 C s 73 -15.113614 3 C px
Vector 59 Occ=0.000000D+00 E= 3.432945D-01
MO Center= 1.4D-01, 3.5D-02, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 59.817052 5 C s 43 51.943589 2 C s
159 -40.356441 6 C s 72 -33.904308 3 C s
188 -23.447460 7 C s 44 18.704374 2 C px
73 -17.622217 3 C px 45 -16.304766 2 C py
131 -13.083818 5 C px 103 10.058474 4 C py
Vector 60 Occ=0.000000D+00 E= 3.486233D-01
MO Center= 2.6D-01, 3.4D-02, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.684834 2 C s 188 -23.253756 7 C s
130 16.146712 5 C s 159 -12.831037 6 C s
101 -10.289244 4 C s 44 6.765646 2 C px
132 -6.030935 5 C py 102 5.631291 4 C px
161 -5.119964 6 C py 45 -4.463064 2 C py
Vector 61 Occ=0.000000D+00 E= 3.559758D-01
MO Center= -5.0D-01, 9.3D-01, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.040435 7 C s 43 -26.484568 2 C s
72 -26.478822 3 C s 101 24.012217 4 C s
73 -18.698299 3 C px 102 -17.868568 4 C px
132 13.303177 5 C py 160 8.432894 6 C px
103 6.411095 4 C py 159 5.204679 6 C s
Vector 62 Occ=0.000000D+00 E= 3.789262D-01
MO Center= -6.6D-01, 1.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.128386 2 C s 130 15.420276 5 C s
101 -15.118301 4 C s 72 -14.942525 3 C s
131 -8.774213 5 C px 44 8.710964 2 C px
132 8.048179 5 C py 160 6.849732 6 C px
188 -6.040382 7 C s 159 -5.070199 6 C s
Vector 63 Occ=0.000000D+00 E= 3.996892D-01
MO Center= -6.0D-01, 2.5D-01, 6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.532048 7 C s 72 -24.965902 3 C s
73 -17.203710 3 C px 101 16.458193 4 C s
102 -12.897738 4 C px 160 12.717594 6 C px
43 -12.027652 2 C s 132 11.766146 5 C py
159 -8.766038 6 C s 161 8.781351 6 C py
Vector 64 Occ=0.000000D+00 E= 4.127018D-01
MO Center= 3.2D-01, 1.2D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.686444 7 C s 43 -26.453281 2 C s
72 -26.519914 3 C s 132 24.568044 5 C py
102 -22.697107 4 C px 160 19.216805 6 C px
159 18.160386 6 C s 130 -16.217871 5 C s
74 -10.323130 3 C py 44 -6.914233 2 C px
Vector 65 Occ=0.000000D+00 E= 4.157489D-01
MO Center= 9.3D-01, 1.3D+00, -8.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.946410 4 C s 159 -15.798172 6 C s
102 -14.167793 4 C px 73 -13.856591 3 C px
72 -11.409503 3 C s 188 11.395245 7 C s
43 -11.132746 2 C s 131 10.265554 5 C px
103 -8.947929 4 C py 256 8.988659 11 H s
Vector 66 Occ=0.000000D+00 E= 4.214622D-01
MO Center= -2.6D-01, 1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.720909 5 C s 188 -21.278560 7 C s
103 18.245181 4 C py 74 -16.583127 3 C py
159 15.404359 6 C s 189 -11.836544 7 C px
160 -11.430169 6 C px 43 -10.444407 2 C s
72 -9.898967 3 C s 246 8.344310 10 H s
Vector 67 Occ=0.000000D+00 E= 4.358529D-01
MO Center= 6.4D-01, 2.6D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.536074 5 C s 72 -26.547644 3 C s
43 25.583012 2 C s 159 -20.750596 6 C s
73 -16.471650 3 C px 131 -15.984097 5 C px
188 -12.404062 7 C s 45 -10.103435 2 C py
44 9.697039 2 C px 103 9.646905 4 C py
Vector 68 Occ=0.000000D+00 E= 4.442436D-01
MO Center= 1.0D+00, -2.1D-01, -9.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.366194 5 C s 159 -10.958541 6 C s
43 9.599276 2 C s 161 -9.527224 6 C py
131 -9.401384 5 C px 276 -7.298499 13 H s
160 6.453545 6 C px 188 -6.418785 7 C s
72 -6.381184 3 C s 101 5.386986 4 C s
Vector 69 Occ=0.000000D+00 E= 4.486625D-01
MO Center= -7.6D-01, -1.3D+00, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.853275 5 C s 188 -24.431759 7 C s
43 14.629430 2 C s 101 -12.047492 4 C s
161 -11.036710 6 C py 44 10.597666 2 C px
189 -9.359589 7 C px 131 -9.212509 5 C px
276 -6.484899 13 H s 14 6.141227 1 O s
Vector 70 Occ=0.000000D+00 E= 4.687888D-01
MO Center= -1.1D+00, -5.2D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -29.973988 3 C s 43 27.473840 2 C s
132 21.849298 5 C py 160 21.309257 6 C px
101 -18.196450 4 C s 130 16.901902 5 C s
188 15.233285 7 C s 102 -14.821302 4 C px
14 -11.029801 1 O s 103 9.371655 4 C py
Vector 71 Occ=0.000000D+00 E= 4.840151D-01
MO Center= -1.4D+00, -9.2D-01, 7.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.420563 2 C s 160 8.003262 6 C px
14 7.217305 1 O s 159 -6.955107 6 C s
188 6.962185 7 C s 190 -6.082274 7 C py
101 -5.694639 4 C s 189 5.484196 7 C px
72 -5.247368 3 C s 132 4.494541 5 C py
Vector 72 Occ=0.000000D+00 E= 4.880158D-01
MO Center= -1.2D+00, -1.4D+00, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.711804 2 C s 101 -16.659249 4 C s
160 13.263061 6 C px 132 9.969288 5 C py
72 -9.565317 3 C s 189 9.419684 7 C px
188 8.826213 7 C s 190 -7.627241 7 C py
159 -6.709035 6 C s 46 -5.773730 2 C pz
Vector 73 Occ=0.000000D+00 E= 4.979902D-01
MO Center= -5.1D-02, -9.3D-01, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.203955 4 C s 159 -39.459607 6 C s
103 -18.328782 4 C py 130 -14.275106 5 C s
132 -13.828935 5 C py 45 -13.416988 2 C py
189 13.442733 7 C px 188 12.456809 7 C s
161 -9.741233 6 C py 43 -8.126160 2 C s
Vector 74 Occ=0.000000D+00 E= 5.051085D-01
MO Center= 3.6D-01, 1.1D-01, -4.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.657296 2 C s 188 -27.311986 7 C s
101 -25.067099 4 C s 130 24.160181 5 C s
131 -12.771070 5 C px 103 8.545116 4 C py
102 7.939362 4 C px 44 6.443570 2 C px
266 5.351152 12 H s 256 -5.165706 11 H s
Vector 75 Occ=0.000000D+00 E= 5.213579D-01
MO Center= 2.7D-01, 8.7D-02, 9.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.898248 5 C s 161 -12.211587 6 C py
188 -11.348385 7 C s 44 10.000861 2 C px
73 -7.156448 3 C px 43 6.829743 2 C s
45 -6.257655 2 C py 189 -6.037414 7 C px
276 -5.504603 13 H s 159 -4.694406 6 C s
Vector 76 Occ=0.000000D+00 E= 5.443862D-01
MO Center= 2.9D-01, -3.0D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.975631 7 C s 159 20.885884 6 C s
101 -18.957265 4 C s 189 -12.636842 7 C px
72 9.230925 3 C s 73 8.527904 3 C px
160 -6.949804 6 C px 45 6.833797 2 C py
43 -5.890416 2 C s 217 5.184937 8 O s
Vector 77 Occ=0.000000D+00 E= 5.561154D-01
MO Center= 2.2D-01, 1.6D-01, 8.7D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.022291 7 C s 43 -36.358989 2 C s
130 -26.219254 5 C s 101 17.638881 4 C s
159 13.793421 6 C s 102 -10.952550 4 C px
132 10.602704 5 C py 72 -10.534262 3 C s
161 9.190393 6 C py 44 -8.581580 2 C px
Vector 78 Occ=0.000000D+00 E= 5.674489D-01
MO Center= -1.2D-01, -6.2D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.857487 2 C s 159 -35.045842 6 C s
189 15.065214 7 C px 190 -10.125004 7 C py
188 -9.464421 7 C s 101 -7.437125 4 C s
102 6.608394 4 C px 130 6.388610 5 C s
14 -5.874712 1 O s 126 5.641301 5 C s
Vector 79 Occ=0.000000D+00 E= 5.932134D-01
MO Center= -1.6D-01, -1.4D-01, 2.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.224343 3 C s 14 -5.398533 1 O s
131 4.945941 5 C px 39 4.716149 2 C s
103 -4.596190 4 C py 217 4.424863 8 O s
159 -4.254015 6 C s 74 4.102916 3 C py
44 -3.947545 2 C px 101 3.886048 4 C s
Vector 80 Occ=0.000000D+00 E= 5.994966D-01
MO Center= 5.5D-01, 2.1D-01, -8.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.997272 4 C s 43 -12.512462 2 C s
155 7.641358 6 C s 130 -6.508937 5 C s
68 -6.450380 3 C s 184 5.912375 7 C s
188 5.534032 7 C s 159 -5.427985 6 C s
217 -4.861358 8 O s 72 4.497499 3 C s
Vector 81 Occ=0.000000D+00 E= 6.090373D-01
MO Center= 4.3D-01, 2.8D-01, -1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.961248 2 C s 130 9.338707 5 C s
72 -8.539192 3 C s 159 -8.090260 6 C s
184 7.483893 7 C s 68 6.733334 3 C s
14 -5.999361 1 O s 39 6.020833 2 C s
189 5.524783 7 C px 103 4.249917 4 C py
Vector 82 Occ=0.000000D+00 E= 6.299791D-01
MO Center= 9.2D-01, 6.0D-01, -7.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.863859 2 C s 159 -6.501533 6 C s
101 -6.455528 4 C s 72 6.012563 3 C s
130 -5.332727 5 C s 160 4.726635 6 C px
102 4.577139 4 C px 74 4.083374 3 C py
131 -3.924506 5 C px 73 3.826750 3 C px
Vector 83 Occ=0.000000D+00 E= 6.404424D-01
MO Center= 1.0D+00, 8.0D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.126544 3 C s 101 -2.788707 4 C s
43 2.488614 2 C s 188 -1.831615 7 C s
159 1.579075 6 C s 102 1.398386 4 C px
74 1.187306 3 C py 68 -1.170922 3 C s
73 1.072457 3 C px 132 -1.011620 5 C py
Vector 84 Occ=0.000000D+00 E= 6.501282D-01
MO Center= -3.2D-01, 7.3D-01, 4.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.904546 3 C s 188 -15.475629 7 C s
159 14.365497 6 C s 160 -9.902219 6 C px
101 -8.702076 4 C s 189 -8.625872 7 C px
97 7.110384 4 C s 132 -7.079699 5 C py
102 6.190379 4 C px 73 5.918622 3 C px
Vector 85 Occ=0.000000D+00 E= 6.747195D-01
MO Center= 2.0D-01, 6.6D-01, -3.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.956908 6 C s 97 9.848858 4 C s
126 -9.885728 5 C s 68 -8.717935 3 C s
101 6.345890 4 C s 73 -6.122546 3 C px
103 -5.524490 4 C py 155 5.433746 6 C s
74 5.186506 3 C py 246 -4.965456 10 H s
Vector 86 Occ=0.000000D+00 E= 6.846678D-01
MO Center= 4.5D-01, 7.6D-01, -2.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.757108 6 C s 43 10.985980 2 C s
189 6.999805 7 C px 126 -5.228082 5 C s
188 5.224412 7 C s 72 -4.694176 3 C s
160 4.501055 6 C px 155 3.946459 6 C s
161 3.208716 6 C py 190 -3.056266 7 C py
Vector 87 Occ=0.000000D+00 E= 6.926012D-01
MO Center= 3.8D-01, 2.9D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.384065 2 C s 159 -11.773901 6 C s
189 6.216134 7 C px 101 -6.113031 4 C s
130 -5.986630 5 C s 184 -4.810119 7 C s
126 -4.682534 5 C s 73 4.534398 3 C px
103 -4.270132 4 C py 190 -4.091126 7 C py
Vector 88 Occ=0.000000D+00 E= 6.969119D-01
MO Center= 6.2D-01, 2.1D-01, 7.0D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.541377 2 C s 159 -14.591898 6 C s
189 9.033860 7 C px 160 7.037613 6 C px
101 -6.938060 4 C s 130 -6.391445 5 C s
188 5.855642 7 C s 126 -5.742104 5 C s
190 -5.259929 7 C py 161 4.797600 6 C py
Vector 89 Occ=0.000000D+00 E= 7.195029D-01
MO Center= 5.5D-01, 3.3D-01, -2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.321895 6 C s 101 -8.005252 4 C s
43 -7.055076 2 C s 188 6.811522 7 C s
132 6.417368 5 C py 68 -6.019297 3 C s
130 -5.583831 5 C s 155 -5.484854 6 C s
39 5.083605 2 C s 45 4.817478 2 C py
Vector 90 Occ=0.000000D+00 E= 7.283991D-01
MO Center= 4.4D-01, 6.8D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.566360 6 C s 101 22.082126 4 C s
132 -12.166421 5 C py 68 7.755838 3 C s
45 -7.653250 2 C py 160 -6.694693 6 C px
184 -6.268964 7 C s 72 5.991311 3 C s
155 5.862100 6 C s 103 -5.793490 4 C py
Vector 91 Occ=0.000000D+00 E= 7.299770D-01
MO Center= 1.3D-01, 4.9D-01, -4.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.643312 3 C s 130 -17.590012 5 C s
159 16.465786 6 C s 102 13.354098 4 C px
73 12.142403 3 C px 188 -11.845356 7 C s
160 -10.310027 6 C px 101 -9.807740 4 C s
132 -9.705602 5 C py 189 -7.592459 7 C px
Vector 92 Occ=0.000000D+00 E= 7.493409D-01
MO Center= 2.3D-01, 2.1D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.036216 7 C s 43 28.675907 2 C s
130 26.193937 5 C s 101 -22.141033 4 C s
39 -13.429224 2 C s 44 9.858814 2 C px
103 8.038230 4 C py 131 -7.962175 5 C px
126 -7.584293 5 C s 155 7.343585 6 C s
Vector 93 Occ=0.000000D+00 E= 7.702925D-01
MO Center= 1.4D-01, 4.2D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.854824 6 C s 188 -2.602567 7 C s
130 2.485783 5 C s 101 -1.989755 4 C s
75 1.805995 3 C pz 71 -1.522228 3 C pz
104 -1.486555 4 C pz 189 -1.415163 7 C px
97 1.381200 4 C s 184 1.369550 7 C s
Vector 94 Occ=0.000000D+00 E= 7.743067D-01
MO Center= 7.8D-01, 3.6D-01, 9.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.989973 7 C s 130 -15.396440 5 C s
43 -7.588006 2 C s 101 6.693497 4 C s
189 6.023093 7 C px 160 5.927157 6 C px
44 -5.331828 2 C px 132 4.736740 5 C py
103 -4.274171 4 C py 161 3.941824 6 C py
Vector 95 Occ=0.000000D+00 E= 7.821477D-01
MO Center= 1.1D+00, 3.3D-01, -2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.780472 5 C s 188 -22.088607 7 C s
159 14.361513 6 C s 97 13.194781 4 C s
101 -10.192714 4 C s 189 -10.220923 7 C px
160 -8.930128 6 C px 126 -8.352213 5 C s
103 8.069586 4 C py 39 6.349499 2 C s
Vector 96 Occ=0.000000D+00 E= 7.861406D-01
MO Center= 4.1D-01, 3.8D-01, -2.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.568415 6 C s 97 5.444958 4 C s
101 -5.282237 4 C s 126 -4.670078 5 C s
39 -3.716590 2 C s 131 3.270364 5 C px
132 3.016615 5 C py 102 -2.954438 4 C px
127 2.917912 5 C px 99 -2.756595 4 C py
Vector 97 Occ=0.000000D+00 E= 7.980377D-01
MO Center= 7.5D-01, 8.8D-01, -1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.485877 2 C s 188 -25.357182 7 C s
130 20.196242 5 C s 101 -20.037453 4 C s
97 13.617334 4 C s 131 -12.197740 5 C px
74 9.731023 3 C py 102 9.572593 4 C px
184 9.595601 7 C s 155 -9.272367 6 C s
Vector 98 Occ=0.000000D+00 E= 8.071696D-01
MO Center= 8.8D-01, 8.1D-01, -4.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.073473 4 C px 39 10.781774 2 C s
72 10.125462 3 C s 188 -9.742707 7 C s
132 -9.613486 5 C py 160 -7.043149 6 C px
126 6.449856 5 C s 43 6.199440 2 C s
255 -5.726635 11 H s 103 5.189006 4 C py
Vector 99 Occ=0.000000D+00 E= 8.148210D-01
MO Center= 1.2D+00, 7.3D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.868982 5 C s 159 -26.402587 6 C s
72 -23.137794 3 C s 43 19.105836 2 C s
73 -14.899373 3 C px 126 -14.844698 5 C s
131 -14.187354 5 C px 68 13.097133 3 C s
155 11.046416 6 C s 45 -10.269495 2 C py
Vector 100 Occ=0.000000D+00 E= 8.190427D-01
MO Center= 4.6D-01, -1.4D-01, 6.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.297843 6 C s 72 12.741360 3 C s
101 -10.056144 4 C s 188 -9.031051 7 C s
160 -8.782778 6 C px 73 7.714307 3 C px
102 6.585244 4 C px 189 -5.545073 7 C px
45 5.033485 2 C py 97 4.868560 4 C s
Vector 101 Occ=0.000000D+00 E= 8.262219D-01
MO Center= 5.4D-01, -3.3D-02, -1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.545084 2 C s 101 -15.252415 4 C s
184 -14.356371 7 C s 160 13.073852 6 C px
159 -12.313685 6 C s 39 10.516581 2 C s
68 -10.512975 3 C s 131 -7.538603 5 C px
97 6.968409 4 C s 132 6.954089 5 C py
Vector 102 Occ=0.000000D+00 E= 8.289977D-01
MO Center= 4.7D-01, -2.4D-01, 1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.807741 6 C s 184 -12.312857 7 C s
101 -8.866304 4 C s 188 -8.657275 7 C s
160 -7.432123 6 C px 126 -7.056919 5 C s
103 6.771529 4 C py 45 6.486919 2 C py
43 -6.205445 2 C s 161 6.207779 6 C py
Vector 103 Occ=0.000000D+00 E= 8.591721D-01
MO Center= 3.3D-01, 2.7D-01, 4.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.588662 7 C s 155 -5.632394 6 C s
130 3.764379 5 C s 43 -2.989171 2 C s
72 -2.673678 3 C s 185 2.607077 7 C px
102 -2.413121 4 C px 156 1.821184 6 C px
188 -1.720820 7 C s 14 1.405897 1 O s
Vector 104 Occ=0.000000D+00 E= 8.668007D-01
MO Center= 7.6D-01, 5.8D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.227696 7 C s 155 -5.241284 6 C s
72 -4.123929 3 C s 132 3.950772 5 C py
130 -3.359032 5 C s 160 3.105251 6 C px
102 -2.948980 4 C px 189 2.844296 7 C px
97 2.781870 4 C s 184 2.528920 7 C s
Vector 105 Occ=0.000000D+00 E= 8.792540D-01
MO Center= 4.6D-01, 1.6D-02, -9.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.714329 7 C s 130 -11.024032 5 C s
72 -10.585602 3 C s 43 -9.868779 2 C s
68 9.570849 3 C s 132 9.214647 5 C py
102 -8.005438 4 C px 160 7.801075 6 C px
184 -7.475525 7 C s 101 7.355348 4 C s
Vector 106 Occ=0.000000D+00 E= 8.951618D-01
MO Center= 4.6D-01, 2.6D-01, -1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.696321 7 C s 155 -7.950024 6 C s
72 -7.283580 3 C s 39 5.677714 2 C s
132 5.361850 5 C py 102 -4.454458 4 C px
160 4.255358 6 C px 189 3.686838 7 C px
185 3.081353 7 C px 68 -2.855818 3 C s
Vector 107 Occ=0.000000D+00 E= 9.261873D-01
MO Center= -2.7D-01, 3.5D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.583111 7 C s 155 -8.073847 6 C s
130 -7.807064 5 C s 132 4.957326 5 C py
39 4.833673 2 C s 160 4.644317 6 C px
161 4.177046 6 C py 72 -3.793585 3 C s
159 3.759523 6 C s 40 3.485167 2 C px
Vector 108 Occ=0.000000D+00 E= 9.370703D-01
MO Center= 8.5D-01, 3.1D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.402441 2 C s 101 10.044034 4 C s
68 -9.476219 3 C s 126 -9.445487 5 C s
155 8.976784 6 C s 159 -8.740463 6 C s
184 -8.170031 7 C s 72 8.113699 3 C s
103 -8.077936 4 C py 130 -8.076935 5 C s
Vector 109 Occ=0.000000D+00 E= 9.498967D-01
MO Center= 6.5D-01, 5.3D-01, -6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.521481 2 C s 72 -9.265312 3 C s
159 8.950485 6 C s 184 -8.339567 7 C s
132 7.498414 5 C py 101 -7.348360 4 C s
41 6.999926 2 C py 128 -6.902858 5 C py
156 -6.772068 6 C px 130 6.376198 5 C s
Vector 110 Occ=0.000000D+00 E= 9.569146D-01
MO Center= 3.0D-01, 1.4D-01, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.713963 4 C s 159 -4.470446 6 C s
97 -4.040507 4 C s 68 3.774493 3 C s
41 -3.035673 2 C py 132 -2.993230 5 C py
72 2.870540 3 C s 126 2.750425 5 C s
130 -2.546423 5 C s 103 -2.310068 4 C py
Vector 111 Occ=0.000000D+00 E= 9.983164D-01
MO Center= -1.5D-01, 6.6D-02, 3.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.199454 4 C s 159 -6.200272 6 C s
68 4.165581 3 C s 161 -3.759134 6 C py
41 -3.588050 2 C py 43 -3.518572 2 C s
155 3.433665 6 C s 45 -3.285274 2 C py
130 2.906469 5 C s 186 -2.834285 7 C py
Vector 112 Occ=0.000000D+00 E= 1.012720D+00
MO Center= 8.8D-02, 4.3D-01, 3.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.467803 4 C s 159 -15.115787 6 C s
39 10.514374 2 C s 72 -10.076429 3 C s
73 -9.535940 3 C px 184 9.449895 7 C s
130 8.374641 5 C s 45 -6.112481 2 C py
188 6.065430 7 C s 102 -5.977557 4 C px
Vector 113 Occ=0.000000D+00 E= 1.038921D+00
MO Center= 1.8D-01, 3.2D-01, -6.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.337341 4 C s 43 -2.841043 2 C s
68 -2.674025 3 C s 184 2.357444 7 C s
41 2.144109 2 C py 39 2.132187 2 C s
70 1.525981 3 C py 73 -1.515932 3 C px
71 -1.484416 3 C pz 187 -1.419922 7 C pz
Vector 114 Occ=0.000000D+00 E= 1.068871D+00
MO Center= -4.7D-01, 5.3D-01, 4.5D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.125002 2 C s 188 8.899613 7 C s
39 8.358384 2 C s 189 7.403966 7 C px
159 -6.592564 6 C s 72 -6.416447 3 C s
160 6.093416 6 C px 14 -5.098868 1 O s
69 -5.025458 3 C px 161 4.743189 6 C py
Vector 115 Occ=0.000000D+00 E= 1.091388D+00
MO Center= -2.3D-02, -5.0D-01, 5.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.653097 5 C s 43 -13.378716 2 C s
185 -13.373220 7 C px 41 12.936165 2 C py
188 11.703136 7 C s 159 9.847319 6 C s
155 7.643034 6 C s 39 -7.566285 2 C s
68 -7.533404 3 C s 184 6.135725 7 C s
Vector 116 Occ=0.000000D+00 E= 1.113460D+00
MO Center= 1.1D-01, 1.4D-01, 5.9D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.660018 4 C s 43 -9.621853 2 C s
186 -7.100896 7 C py 188 6.960453 7 C s
130 -6.922046 5 C s 217 -6.055455 8 O s
99 4.364912 4 C py 157 4.263441 6 C py
185 -4.021019 7 C px 97 -3.986869 4 C s
Vector 117 Occ=0.000000D+00 E= 1.129434D+00
MO Center= -8.3D-02, 1.9D-01, -1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.000212 2 C s 101 -10.746245 4 C s
40 -9.000311 2 C px 14 -8.804564 1 O s
130 8.326612 5 C s 68 8.108808 3 C s
72 -5.703198 3 C s 126 -5.642397 5 C s
103 5.226092 4 C py 157 5.065062 6 C py
Vector 118 Occ=0.000000D+00 E= 1.147174D+00
MO Center= 8.7D-01, 6.0D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 4.691956 7 C py 130 3.957053 5 C s
97 3.916849 4 C s 184 3.767326 7 C s
188 -3.619400 7 C s 39 -3.455052 2 C s
101 -3.407855 4 C s 41 2.808076 2 C py
68 -2.541105 3 C s 99 -2.059922 4 C py
Vector 119 Occ=0.000000D+00 E= 1.171800D+00
MO Center= 4.7D-01, 2.4D-01, 9.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.332823 2 C s 97 -4.978716 4 C s
186 -4.990496 7 C py 41 -4.458986 2 C py
184 -4.354011 7 C s 159 -3.722100 6 C s
101 3.223201 4 C s 68 3.177654 3 C s
155 -2.306839 6 C s 99 2.214022 4 C py
Vector 120 Occ=0.000000D+00 E= 1.186500D+00
MO Center= 8.9D-01, 2.5D-01, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.189510 2 C s 101 2.600216 4 C s
159 -2.301235 6 C s 186 -2.302004 7 C py
156 1.562940 6 C px 97 -1.547329 4 C s
41 -1.423289 2 C py 155 -1.368014 6 C s
69 1.226506 3 C px 73 -1.184942 3 C px
Vector 121 Occ=0.000000D+00 E= 1.194900D+00
MO Center= 4.1D-01, 6.8D-01, -6.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.578009 7 C s 101 4.511653 4 C s
72 -4.430862 3 C s 126 4.057818 5 C s
10 3.431810 1 O s 184 3.046972 7 C s
73 -2.957986 3 C px 102 -2.641739 4 C px
43 -2.130530 2 C s 68 2.128871 3 C s
Vector 122 Occ=0.000000D+00 E= 1.214405D+00
MO Center= 2.1D-01, 4.9D-01, -4.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.237596 7 C s 184 4.572424 7 C s
72 -4.014290 3 C s 10 3.971305 1 O s
101 3.850276 4 C s 14 -3.724246 1 O s
130 -3.732596 5 C s 189 3.365014 7 C px
44 -3.183123 2 C px 160 3.046430 6 C px
Vector 123 Occ=0.000000D+00 E= 1.236457D+00
MO Center= -1.9D+00, -1.8D-02, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.403922 4 C s 14 7.848558 1 O s
126 -7.831563 5 C s 155 7.610046 6 C s
44 6.710970 2 C px 68 -6.566063 3 C s
72 -5.842150 3 C s 130 5.756831 5 C s
159 4.557515 6 C s 184 -4.417156 7 C s
Vector 124 Occ=0.000000D+00 E= 1.258538D+00
MO Center= 1.1D-01, -3.3D-02, -7.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.581341 7 C s 43 -7.897318 2 C s
97 7.809964 4 C s 155 6.339379 6 C s
68 -5.520129 3 C s 72 -5.442380 3 C s
159 5.262099 6 C s 132 4.636295 5 C py
126 -4.124325 5 C s 102 -3.998363 4 C px
Vector 125 Occ=0.000000D+00 E= 1.270856D+00
MO Center= 3.5D-01, 6.0D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.035151 3 C s 97 -14.578874 4 C s
43 10.370380 2 C s 126 9.287358 5 C s
39 -8.778039 2 C s 188 -8.607117 7 C s
130 7.407778 5 C s 101 -6.246290 4 C s
70 -5.810827 3 C py 155 -5.767360 6 C s
Vector 126 Occ=0.000000D+00 E= 1.277617D+00
MO Center= -7.3D-01, -1.0D+00, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.865285 6 C s 126 -15.687695 5 C s
39 14.539342 2 C s 97 13.970693 4 C s
184 -13.922387 7 C s 68 -13.029780 3 C s
186 -8.460429 7 C py 40 8.220412 2 C px
157 6.650703 6 C py 99 -6.384985 4 C py
Vector 127 Occ=0.000000D+00 E= 1.281074D+00
MO Center= -3.7D-01, -1.0D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 26.550185 3 C s 39 -23.970158 2 C s
126 23.188651 5 C s 97 -22.722364 4 C s
155 -22.731442 6 C s 184 19.647396 7 C s
127 -11.629377 5 C px 40 -11.165293 2 C px
70 -10.147368 3 C py 99 9.456009 4 C py
Vector 128 Occ=0.000000D+00 E= 1.294554D+00
MO Center= 1.5D-01, 6.9D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.543900 2 C s 39 8.413179 2 C s
101 6.793553 4 C s 184 -6.649507 7 C s
10 -6.326741 1 O s 188 5.941475 7 C s
130 -4.381394 5 C s 155 3.980612 6 C s
69 3.301842 3 C px 186 -3.258851 7 C py
Vector 129 Occ=0.000000D+00 E= 1.306323D+00
MO Center= 1.0D-01, -3.3D-01, 2.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 23.886267 7 C s 126 22.778709 5 C s
155 -21.620842 6 C s 97 -21.415725 4 C s
39 -17.880460 2 C s 68 15.830783 3 C s
130 11.435730 5 C s 127 -10.985108 5 C px
99 10.281819 4 C py 101 -10.112754 4 C s
Vector 130 Occ=0.000000D+00 E= 1.335937D+00
MO Center= -6.0D-01, 3.9D-01, 9.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.912505 3 C s 188 13.008354 7 C s
72 -8.819875 3 C s 155 -8.186146 6 C s
126 8.120153 5 C s 160 7.985597 6 C px
39 -7.941856 2 C s 70 -7.080185 3 C py
97 -6.883426 4 C s 132 6.871529 5 C py
Vector 131 Occ=0.000000D+00 E= 1.348306D+00
MO Center= -4.4D-01, 2.0D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.629379 3 C s 155 -8.793502 6 C s
184 8.309820 7 C s 40 -7.407236 2 C px
10 -5.934272 1 O s 70 -4.785900 3 C py
185 4.788562 7 C px 156 4.375542 6 C px
64 -3.977398 3 C s 44 -3.864247 2 C px
Vector 132 Occ=0.000000D+00 E= 1.360553D+00
MO Center= -6.9D-01, -1.5D+00, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.484311 3 C s 155 -3.025901 6 C s
191 2.782068 7 C pz 43 2.551413 2 C s
101 -2.499778 4 C s 46 -2.248674 2 C pz
97 2.145929 4 C s 216 1.987373 8 O pz
189 1.821924 7 C px 41 -1.768599 2 C py
Vector 133 Occ=0.000000D+00 E= 1.376708D+00
MO Center= 5.2D-02, 3.3D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.992388 4 C s 184 -10.727542 7 C s
43 7.002975 2 C s 101 -7.035488 4 C s
10 6.594725 1 O s 69 -5.717199 3 C px
40 5.654025 2 C px 155 -5.106602 6 C s
68 -4.754910 3 C s 72 -4.633608 3 C s
Vector 134 Occ=0.000000D+00 E= 1.381022D+00
MO Center= 6.9D-01, 1.6D-01, -1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.690651 2 C s 126 16.040542 5 C s
159 -12.319688 6 C s 39 -9.987953 2 C s
101 -5.533739 4 C s 160 4.723313 6 C px
127 -4.335530 5 C px 189 4.083268 7 C px
98 -4.050372 4 C px 102 4.020928 4 C px
Vector 135 Occ=0.000000D+00 E= 1.401915D+00
MO Center= 5.3D-01, 1.0D-01, -3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.684134 6 C s 43 -2.066479 2 C s
155 -1.966370 6 C s 113 1.608444 4 C dxz
101 -1.557802 4 C s 173 1.462189 6 C dyz
171 1.373989 6 C dxz 200 1.358813 7 C dxz
84 1.279259 3 C dxz 39 -1.156868 2 C s
Vector 136 Occ=0.000000D+00 E= 1.421536D+00
MO Center= 2.7D-01, 1.5D-01, 9.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.273489 6 C s 126 7.435868 5 C s
130 -6.175313 5 C s 155 -6.127829 6 C s
39 -5.966532 2 C s 101 -5.200674 4 C s
68 5.129746 3 C s 188 3.877562 7 C s
43 -3.311146 2 C s 70 -3.176056 3 C py
Vector 137 Occ=0.000000D+00 E= 1.428070D+00
MO Center= 1.9D-01, -3.6D-03, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.957640 4 C s 101 -7.676929 4 C s
159 7.452426 6 C s 130 -5.838392 5 C s
128 -4.425267 5 C py 156 -4.058675 6 C px
10 -3.792565 1 O s 73 3.302262 3 C px
184 3.306023 7 C s 93 -3.277753 4 C s
Vector 138 Occ=0.000000D+00 E= 1.434166D+00
MO Center= -4.5D-01, -1.4D+00, 2.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.943245 6 C s 43 21.413787 2 C s
189 11.228633 7 C px 126 5.605655 5 C s
39 -5.462959 2 C s 160 5.177966 6 C px
97 -5.062940 4 C s 190 -4.882546 7 C py
45 -3.771791 2 C py 188 3.172721 7 C s
Vector 139 Occ=0.000000D+00 E= 1.438840D+00
MO Center= 9.1D-01, -2.7D-02, -8.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.406194 5 C s 43 15.939507 2 C s
155 14.476481 6 C s 97 12.723563 4 C s
159 -12.179180 6 C s 72 -11.975934 3 C s
130 9.404690 5 C s 68 -6.733911 3 C s
189 6.700024 7 C px 99 -6.523289 4 C py
Vector 140 Occ=0.000000D+00 E= 1.456951D+00
MO Center= 1.1D-01, 1.2D-01, -1.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.130136 6 C s 130 2.539837 5 C s
188 -2.155764 7 C s 68 -2.120951 3 C s
126 -1.913382 5 C s 39 1.757577 2 C s
142 1.534217 5 C dxz 159 -1.414147 6 C s
202 1.305596 7 C dyz 43 1.277846 2 C s
Vector 141 Occ=0.000000D+00 E= 1.471394D+00
MO Center= 8.4D-01, 7.7D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.104759 4 C s 68 -10.714115 3 C s
39 10.191638 2 C s 184 -8.253103 7 C s
40 6.000736 2 C px 186 -5.557801 7 C py
101 -3.708866 4 C s 69 -3.571720 3 C px
70 3.361740 3 C py 72 3.122573 3 C s
Vector 142 Occ=0.000000D+00 E= 1.496893D+00
MO Center= 4.4D-01, 7.3D-01, -3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.471684 4 C s 126 -18.877578 5 C s
155 18.211933 6 C s 68 -15.807802 3 C s
69 -15.098111 3 C px 188 -14.525279 7 C s
43 14.243734 2 C s 98 -13.607208 4 C px
72 13.133533 3 C s 186 -11.538161 7 C py
Vector 143 Occ=0.000000D+00 E= 1.500742D+00
MO Center= 1.1D+00, 6.3D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.885924 7 C s 68 -9.251439 3 C s
126 -8.921852 5 C s 188 -6.771231 7 C s
128 6.613642 5 C py 156 5.900980 6 C px
159 -5.865088 6 C s 155 5.263226 6 C s
157 4.997120 6 C py 41 3.819209 2 C py
Vector 144 Occ=0.000000D+00 E= 1.514906D+00
MO Center= 7.8D-01, 3.2D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.755594 2 C s 188 5.833712 7 C s
184 -5.330493 7 C s 43 -4.777653 2 C s
72 -4.476785 3 C s 98 3.811847 4 C px
101 3.636299 4 C s 186 -3.432316 7 C py
128 -3.231302 5 C py 70 3.110018 3 C py
Vector 145 Occ=0.000000D+00 E= 1.518731D+00
MO Center= 6.8D-01, -2.0D-01, -1.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.612736 7 C s 155 -14.205836 6 C s
126 12.609158 5 C s 186 10.103017 7 C py
39 -9.394255 2 C s 159 9.258395 6 C s
68 -8.875729 3 C s 41 7.750208 2 C py
157 -6.176290 6 C py 188 -6.106501 7 C s
Vector 146 Occ=0.000000D+00 E= 1.538708D+00
MO Center= 9.1D-01, 5.5D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.010417 3 C s 97 -17.015124 4 C s
126 15.616297 5 C s 39 -12.057224 2 C s
99 9.826195 4 C py 70 -8.183157 3 C py
40 -7.825295 2 C px 132 -6.400184 5 C py
128 6.289818 5 C py 159 -6.162113 6 C s
Vector 147 Occ=0.000000D+00 E= 1.544446D+00
MO Center= -3.4D-02, 6.8D-01, 1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.332853 6 C s 43 -9.666410 2 C s
39 -8.720264 2 C s 72 -6.212315 3 C s
185 -6.045733 7 C px 102 -5.602674 4 C px
159 5.457423 6 C s 156 -5.426832 6 C px
188 4.962788 7 C s 74 -4.557822 3 C py
Vector 148 Occ=0.000000D+00 E= 1.576311D+00
MO Center= 4.1D-01, 5.5D-02, -5.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.556067 7 C s 39 15.470709 2 C s
160 10.310118 6 C px 68 -9.726801 3 C s
130 -8.179751 5 C s 159 -7.151204 6 C s
189 7.043526 7 C px 72 -6.397142 3 C s
10 6.256104 1 O s 126 6.231929 5 C s
Vector 149 Occ=0.000000D+00 E= 1.593694D+00
MO Center= -7.9D-01, 8.7D-01, 4.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.870185 5 C s 155 -8.705243 6 C s
41 6.573371 2 C py 97 5.618657 4 C s
73 -5.443602 3 C px 186 5.013942 7 C py
70 4.305408 3 C py 184 4.238813 7 C s
72 -4.090744 3 C s 101 3.912710 4 C s
Vector 150 Occ=0.000000D+00 E= 1.609512D+00
MO Center= 9.1D-01, -1.3D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.669278 2 C s 186 -14.485039 7 C py
40 12.186454 2 C px 184 -11.575379 7 C s
213 -10.286324 8 O s 68 -9.742021 3 C s
43 -9.150969 2 C s 155 8.899392 6 C s
126 6.939270 5 C s 10 6.363962 1 O s
Vector 151 Occ=0.000000D+00 E= 1.638147D+00
MO Center= 4.8D-01, 2.9D-01, -5.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.104341 2 C s 68 -18.698058 3 C s
184 -17.956980 7 C s 43 -12.596022 2 C s
97 11.261645 4 C s 130 -10.931295 5 C s
155 10.669454 6 C s 188 10.119894 7 C s
131 7.630738 5 C px 101 6.470151 4 C s
Vector 152 Occ=0.000000D+00 E= 1.648114D+00
MO Center= -4.5D-02, 1.9D-01, 3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 -14.686748 7 C px 39 14.343607 2 C s
188 13.173354 7 C s 155 12.298399 6 C s
184 -11.856526 7 C s 156 -11.419408 6 C px
130 -10.260978 5 C s 41 10.151834 2 C py
101 8.995915 4 C s 70 8.324780 3 C py
Vector 153 Occ=0.000000D+00 E= 1.661064D+00
MO Center= 4.1D-01, 2.5D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.982030 6 C s 97 -7.705518 4 C s
101 6.925978 4 C s 159 -6.765928 6 C s
184 -6.759235 7 C s 68 6.005314 3 C s
72 -5.663064 3 C s 126 -5.362690 5 C s
102 -4.197961 4 C px 73 -3.854203 3 C px
Vector 154 Occ=0.000000D+00 E= 1.668626D+00
MO Center= 3.2D-01, 5.4D-01, -1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.501070 6 C s 155 -10.834121 6 C s
101 -10.648510 4 C s 184 8.906576 7 C s
188 -8.027029 7 C s 72 7.365142 3 C s
97 7.394065 4 C s 73 6.247414 3 C px
68 -6.174276 3 C s 160 -5.667771 6 C px
Vector 155 Occ=0.000000D+00 E= 1.698829D+00
MO Center= 9.6D-01, 4.0D-01, -8.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.807232 5 C dxz 115 -2.471362 4 C dyz
173 1.905485 6 C dyz 86 1.635582 3 C dyz
133 1.262804 5 C pz 162 -1.231505 6 C pz
191 1.220118 7 C pz 75 1.170519 3 C pz
129 -1.164041 5 C pz 42 1.156471 2 C pz
Vector 156 Occ=0.000000D+00 E= 1.708647D+00
MO Center= 7.1D-01, -4.5D-02, -7.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.452637 2 C s 130 17.212573 5 C s
159 -10.911792 6 C s 72 -8.648854 3 C s
188 -8.366122 7 C s 68 7.367825 3 C s
131 -7.285340 5 C px 184 7.121541 7 C s
161 -5.553571 6 C py 213 5.567292 8 O s
Vector 157 Occ=0.000000D+00 E= 1.728452D+00
MO Center= 5.5D-01, -5.5D-02, -6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 30.259890 6 C s 184 -30.060020 7 C s
68 -27.068688 3 C s 126 -26.707288 5 C s
39 26.036712 2 C s 97 22.945799 4 C s
101 -12.648146 4 C s 188 -12.155130 7 C s
130 11.802604 5 C s 43 11.431315 2 C s
Vector 158 Occ=0.000000D+00 E= 1.813644D+00
MO Center= 1.1D+00, 5.2D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.342071 6 C s 72 6.686844 3 C s
43 -6.345632 2 C s 160 -5.453259 6 C px
131 4.522023 5 C px 73 4.335770 3 C px
130 -3.963503 5 C s 45 3.939381 2 C py
126 3.564554 5 C s 189 -3.261764 7 C px
Vector 159 Occ=0.000000D+00 E= 1.843941D+00
MO Center= -2.0D-01, -1.4D-01, 3.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.801164 2 C s 184 -15.241241 7 C s
97 10.776982 4 C s 126 -10.793843 5 C s
68 -10.716688 3 C s 186 -10.548731 7 C py
155 8.521185 6 C s 188 -8.499961 7 C s
40 7.937685 2 C px 157 7.159584 6 C py
Vector 160 Occ=0.000000D+00 E= 1.898312D+00
MO Center= 4.1D-02, -8.4D-01, 7.6D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.856869 2 C s 68 -10.131018 3 C s
155 9.288943 6 C s 184 -5.669729 7 C s
213 -5.501154 8 O s 126 -5.405020 5 C s
186 -5.396954 7 C py 40 4.979962 2 C px
97 4.839492 4 C s 101 4.544561 4 C s
Vector 161 Occ=0.000000D+00 E= 1.931597D+00
MO Center= -3.8D-01, -3.7D-01, 5.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.431438 6 C s 43 -3.945693 2 C s
72 3.054584 3 C s 130 -2.641511 5 C s
83 2.603483 3 C dxy 73 1.963659 3 C px
244 1.946139 10 H s 39 1.919771 2 C s
172 1.880202 6 C dyy 184 -1.684889 7 C s
Vector 162 Occ=0.000000D+00 E= 1.950090D+00
MO Center= -4.7D-01, -2.3D-01, 9.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.578422 6 C s 39 6.256857 2 C s
68 -5.521194 3 C s 126 -4.399582 5 C s
184 -4.340068 7 C s 159 -4.211095 6 C s
40 3.762762 2 C px 185 -3.427959 7 C px
186 -3.300276 7 C py 213 -3.280205 8 O s
Vector 163 Occ=0.000000D+00 E= 2.031723D+00
MO Center= -6.4D-01, -5.0D-01, -1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.112270 7 C s 72 -3.601052 3 C s
68 -3.450179 3 C s 132 3.209482 5 C py
160 3.175806 6 C px 130 -3.134378 5 C s
56 2.639540 2 C dyy 82 -2.583722 3 C dxx
161 2.516224 6 C py 97 2.403548 4 C s
Vector 164 Occ=0.000000D+00 E= 2.081059D+00
MO Center= -1.3D+00, -2.0D-01, 1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.399591 2 C s 101 -1.846593 4 C s
26 1.685613 1 O dxz 55 1.606431 2 C dxz
68 1.243678 3 C s 188 -1.229102 7 C s
41 -1.120522 2 C py 97 -0.980991 4 C s
184 -0.961071 7 C s 141 0.955570 5 C dxy
Vector 165 Occ=0.000000D+00 E= 2.093813D+00
MO Center= 7.5D-01, 7.7D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.204677 3 C s 98 4.651344 4 C px
155 -4.235093 6 C s 39 -4.129840 2 C s
69 3.958575 3 C px 128 -3.881901 5 C py
186 3.894266 7 C py 141 -3.699009 5 C dxy
184 3.656631 7 C s 112 3.590561 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.114997D+00
MO Center= -9.7D-01, -1.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.589459 2 C py 130 -3.267608 5 C s
101 -3.078527 4 C s 43 2.952662 2 C s
188 2.739376 7 C s 128 -2.159143 5 C py
161 2.103639 6 C py 185 -2.096164 7 C px
69 2.040419 3 C px 156 -1.903722 6 C px
Vector 167 Occ=0.000000D+00 E= 2.149273D+00
MO Center= 1.0D+00, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.798026 4 C s 68 -7.398371 3 C s
112 -5.813415 4 C dxy 83 -5.486029 3 C dxy
126 -4.910917 5 C s 141 -3.767524 5 C dxy
69 -3.471221 3 C px 39 3.270517 2 C s
40 3.077089 2 C px 99 -3.074894 4 C py
Vector 168 Occ=0.000000D+00 E= 2.163812D+00
MO Center= 1.5D+00, -2.7D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.851254 5 C s 155 -8.332475 6 C s
97 -7.161762 4 C s 143 5.219601 5 C dyy
130 5.002461 5 C s 157 -5.001487 6 C py
68 4.560510 3 C s 39 -4.320202 2 C s
127 -4.099438 5 C px 186 3.915970 7 C py
Vector 169 Occ=0.000000D+00 E= 2.254580D+00
MO Center= -1.6D-01, -3.1D-01, 1.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.064821 4 C s 155 9.685200 6 C s
68 -9.062441 3 C s 126 -8.230901 5 C s
40 8.069548 2 C px 43 -7.949188 2 C s
97 7.327452 4 C s 188 6.505905 7 C s
186 -6.026980 7 C py 39 5.812205 2 C s
Vector 170 Occ=0.000000D+00 E= 2.364174D+00
MO Center= -4.2D-01, -1.1D-01, 5.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.964276 10 H s 254 -4.736007 11 H s
83 4.365170 3 C dxy 112 3.932554 4 C dxy
114 3.793101 4 C dyy 85 -3.603579 3 C dyy
97 -3.531552 4 C s 130 3.224448 5 C s
68 3.067480 3 C s 93 2.830644 4 C s
Vector 171 Occ=0.000000D+00 E= 2.370472D+00
MO Center= -1.8D-01, -2.5D-01, 1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.082841 11 H s 114 -6.244040 4 C dyy
112 -5.520159 4 C dxy 93 -5.208389 4 C s
244 -4.917614 10 H s 97 4.807185 4 C s
83 -4.302843 3 C dxy 140 4.093394 5 C dxx
85 3.802959 3 C dyy 64 3.601109 3 C s
Vector 172 Occ=0.000000D+00 E= 2.388827D+00
MO Center= -1.3D-01, 1.8D-02, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.778104 5 C dxx 264 -8.582029 12 H s
122 7.520105 5 C s 254 7.475673 11 H s
114 -7.333297 4 C dyy 93 -6.576301 4 C s
126 -6.242140 5 C s 130 6.019167 5 C s
172 -5.629421 6 C dyy 97 5.351538 4 C s
Vector 173 Occ=0.000000D+00 E= 2.481918D+00
MO Center= -1.2D+00, 1.5D-01, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.307620 1 O s 101 -8.855989 4 C s
43 7.632218 2 C s 140 7.594122 5 C dxx
234 -7.163246 9 H s 264 -6.754475 12 H s
274 5.931906 13 H s 172 -5.225744 6 C dyy
122 5.161743 5 C s 155 4.939548 6 C s
Vector 174 Occ=0.000000D+00 E= 2.537655D+00
MO Center= -8.7D-01, 4.1D-02, 7.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.245407 1 O s 126 5.874603 5 C s
140 -4.962298 5 C dxx 264 4.788054 12 H s
155 -3.995888 6 C s 130 3.835657 5 C s
254 -3.670153 11 H s 112 3.629351 4 C dxy
72 -3.429360 3 C s 97 -3.385836 4 C s
Vector 175 Occ=0.000000D+00 E= 2.635526D+00
MO Center= -6.7D-01, 3.8D-01, 7.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.822750 3 C s 83 11.389131 3 C dxy
97 -11.162471 4 C s 126 10.462162 5 C s
39 -9.924041 2 C s 130 -9.942715 5 C s
244 9.939898 10 H s 112 9.297837 4 C dxy
155 -8.799383 6 C s 254 -8.586609 11 H s
Vector 176 Occ=0.000000D+00 E= 2.696270D+00
MO Center= -6.4D-01, -6.5D-02, 6.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.680431 6 C dxy 10 -7.391120 1 O s
274 7.079096 13 H s 199 6.233389 7 C dxy
126 -5.647566 5 C s 264 -5.493456 12 H s
140 5.392484 5 C dxx 155 4.903352 6 C s
172 -3.928526 6 C dyy 54 3.649585 2 C dxy
Vector 177 Occ=0.000000D+00 E= 2.797947D+00
MO Center= 4.7D-01, 3.7D-01, -5.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.209724 5 C s 170 -1.043547 6 C dxy
155 -0.963412 6 C s 199 -0.951988 7 C dxy
10 0.881508 1 O s 72 -0.740721 3 C s
274 -0.721632 13 H s 73 -0.674278 3 C px
264 0.640972 12 H s 126 0.625870 5 C s
Vector 178 Occ=0.000000D+00 E= 2.808001D+00
MO Center= -9.3D-01, -8.6D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.765968 2 C s 188 -6.699905 7 C s
155 6.388616 6 C s 159 -4.996976 6 C s
199 4.485924 7 C dxy 72 4.258509 3 C s
170 4.176087 6 C dxy 126 -4.127770 5 C s
68 -3.419883 3 C s 132 -3.407142 5 C py
Vector 179 Occ=0.000000D+00 E= 2.831343D+00
MO Center= -7.4D-01, -1.5D+00, 6.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.064364 8 O s 186 7.051481 7 C py
39 -5.914518 2 C s 10 -5.307963 1 O s
155 -5.317693 6 C s 215 5.129220 8 O py
40 -4.886554 2 C px 185 4.652680 7 C px
180 -4.462532 7 C s 201 -4.351593 7 C dyy
Vector 180 Occ=0.000000D+00 E= 2.928928D+00
MO Center= -1.3D+00, 4.8D-02, 7.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.812560 6 C s 188 -5.021060 7 C s
101 -4.806651 4 C s 189 -4.403583 7 C px
54 2.989943 2 C dxy 201 2.479687 7 C dyy
130 2.082419 5 C s 72 2.071406 3 C s
44 2.055295 2 C px 213 -2.033806 8 O s
Vector 181 Occ=0.000000D+00 E= 2.977098D+00
MO Center= 1.0D+00, 5.9D-01, -9.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.952268 7 C s 101 1.474002 4 C s
159 -1.304582 6 C s 189 1.111057 7 C px
125 1.099877 5 C pz 67 -0.861343 3 C pz
130 -0.858254 5 C s 44 -0.821616 2 C px
72 -0.818291 3 C s 121 -0.817398 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.989379D+00
MO Center= 1.4D+00, 9.3D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.310952 5 C s 254 3.230387 11 H s
264 2.997016 12 H s 101 2.871366 4 C s
213 -2.814577 8 O s 184 2.583113 7 C s
244 2.349713 10 H s 188 -2.130426 7 C s
40 -2.087990 2 C px 10 -1.942424 1 O s
Vector 183 Occ=0.000000D+00 E= 2.992701D+00
MO Center= 1.1D+00, 7.2D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.110562 4 C s 188 1.341340 7 C s
96 1.162892 4 C pz 68 1.058295 3 C s
159 -1.062525 6 C s 244 0.866392 10 H s
92 -0.850892 4 C pz 154 -0.823338 6 C pz
10 -0.814330 1 O s 44 -0.791599 2 C px
Vector 184 Occ=0.000000D+00 E= 3.014457D+00
MO Center= 4.1D-02, 2.7D-02, -6.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.255262 2 C pz 154 -0.932750 6 C pz
34 -0.892345 2 C pz 43 0.717671 2 C s
150 0.693665 6 C pz 188 -0.533987 7 C s
67 -0.505841 3 C pz 183 0.460128 7 C pz
84 0.453287 3 C dxz 200 0.427476 7 C dxz
Vector 185 Occ=0.000000D+00 E= 3.081262D+00
MO Center= -1.9D-01, -2.7D-01, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.323317 4 C s 68 1.908717 3 C s
188 1.892516 7 C s 159 -1.519560 6 C s
183 1.356373 7 C pz 244 1.191736 10 H s
130 -1.108410 5 C s 44 -1.086644 2 C px
189 0.985732 7 C px 213 0.960074 8 O s
Vector 186 Occ=0.000000D+00 E= 3.134983D+00
MO Center= 1.0D+00, 5.1D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.854911 2 C s 186 -3.823532 7 C py
184 -3.750571 7 C s 264 3.622850 12 H s
244 -3.275729 10 H s 127 -3.047102 5 C px
274 2.857559 13 H s 40 2.824109 2 C px
254 -2.781724 11 H s 130 2.715578 5 C s
Vector 187 Occ=0.000000D+00 E= 3.158674D+00
MO Center= 3.0D-01, 2.2D-01, -3.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.345267 2 C s 159 -6.181745 6 C s
189 3.657957 7 C px 160 3.163674 6 C px
155 2.928932 6 C s 188 2.209194 7 C s
190 -2.164566 7 C py 72 -1.757549 3 C s
101 -1.762979 4 C s 186 -1.668058 7 C py
Vector 188 Occ=0.000000D+00 E= 3.198920D+00
MO Center= 1.1D+00, 4.5D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.918413 3 C s 155 5.814495 6 C s
70 -3.801615 3 C py 274 3.794011 13 H s
244 3.690616 10 H s 157 3.659261 6 C py
97 -3.020798 4 C s 254 -2.921808 11 H s
39 -2.706695 2 C s 127 2.664442 5 C px
Vector 189 Occ=0.000000D+00 E= 3.267048D+00
MO Center= 6.8D-01, 3.8D-01, -7.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.745176 5 C dxz 39 0.735633 2 C s
167 0.675718 6 C dyz 183 -0.629016 7 C pz
109 -0.578067 4 C dyz 49 0.561900 2 C dxz
107 -0.558183 4 C dxz 78 0.531659 3 C dxz
84 -0.531333 3 C dxz 159 -0.522118 6 C s
Vector 190 Occ=0.000000D+00 E= 3.269781D+00
MO Center= 5.5D-01, 3.9D-01, -5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.077157 2 C s 159 -1.501101 6 C s
39 1.234235 2 C s 14 -0.976764 1 O s
189 0.842280 7 C px 155 -0.825950 6 C s
138 -0.818327 5 C dyz 126 0.808074 5 C s
51 -0.706447 2 C dyz 234 0.675092 9 H s
Vector 191 Occ=0.000000D+00 E= 3.297714D+00
MO Center= 6.5D-01, 3.6D-01, -6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.913317 5 C pz 154 0.876407 6 C pz
38 0.869714 2 C pz 67 -0.869713 3 C pz
96 0.865212 4 C pz 115 -0.784953 4 C dyz
202 -0.762351 7 C dyz 142 0.723975 5 C dxz
173 0.715667 6 C dyz 55 0.695822 2 C dxz
Vector 192 Occ=0.000000D+00 E= 3.331106D+00
MO Center= -3.5D-01, 6.8D-02, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.819058 1 O s 43 4.624511 2 C s
159 -4.635469 6 C s 213 4.103131 8 O s
14 -2.722406 1 O s 68 -2.288070 3 C s
130 1.816535 5 C s 27 -1.664718 1 O dyy
29 -1.594028 1 O dzz 189 1.433031 7 C px
Vector 193 Occ=0.000000D+00 E= 3.409781D+00
MO Center= 5.3D-01, 3.5D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.924513 1 O s 159 -2.191018 6 C s
97 -2.138118 4 C s 43 1.819784 2 C s
213 1.778339 8 O s 184 -1.678932 7 C s
101 1.624443 4 C s 155 -1.140089 6 C s
72 1.074422 3 C s 130 1.077381 5 C s
Vector 194 Occ=0.000000D+00 E= 3.423432D+00
MO Center= 2.0D-01, 1.1D-01, -2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.473742 8 O s 10 4.377902 1 O s
43 3.795031 2 C s 126 3.692215 5 C s
159 -2.574053 6 C s 157 -2.243996 6 C py
14 -2.147376 1 O s 186 2.104066 7 C py
184 1.816395 7 C s 69 -1.782505 3 C px
Vector 195 Occ=0.000000D+00 E= 3.474453D+00
MO Center= 6.0D-01, 1.4D-01, -6.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.463898 7 C s 213 4.140728 8 O s
43 3.400987 2 C s 68 -3.329442 3 C s
186 2.761128 7 C py 155 -2.571345 6 C s
157 -2.219721 6 C py 160 2.188247 6 C px
70 1.946478 3 C py 159 -1.626034 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482042D+00
MO Center= 7.9D-01, 5.3D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.006523 3 C s 126 2.206572 5 C s
39 -2.038155 2 C s 43 -1.974899 2 C s
155 -1.943067 6 C s 213 1.681092 8 O s
188 1.566899 7 C s 97 -1.317607 4 C s
40 -1.296161 2 C px 70 -1.200242 3 C py
Vector 197 Occ=0.000000D+00 E= 3.491115D+00
MO Center= -1.5D-01, -4.5D-01, 1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.064122 8 O s 155 10.977159 6 C s
68 -9.829198 3 C s 43 8.960508 2 C s
39 8.850585 2 C s 188 -7.956522 7 C s
126 -7.770221 5 C s 184 -6.882973 7 C s
186 -6.594305 7 C py 10 6.037405 1 O s
Vector 198 Occ=0.000000D+00 E= 3.497320D+00
MO Center= 5.8D-01, 3.5D-01, -6.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.619594 8 O s 155 3.510836 6 C s
184 -3.215211 7 C s 10 3.123740 1 O s
68 -2.972174 3 C s 39 2.618718 2 C s
40 2.278266 2 C px 97 2.273704 4 C s
43 2.200409 2 C s 186 -2.153724 7 C py
Vector 199 Occ=0.000000D+00 E= 3.502961D+00
MO Center= 2.8D-01, 3.4D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.100381 1 O s 184 -5.898512 7 C s
97 5.503668 4 C s 43 5.162825 2 C s
40 4.020338 2 C px 159 -3.612886 6 C s
213 -3.264429 8 O s 68 -3.243390 3 C s
69 -2.780856 3 C px 126 2.733199 5 C s
Vector 200 Occ=0.000000D+00 E= 3.535083D+00
MO Center= 3.8D-01, 2.9D-03, -3.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.580957 2 C s 126 -3.133011 5 C s
213 -1.925487 8 O s 159 1.843196 6 C s
43 -1.694750 2 C s 155 -1.512376 6 C s
68 1.465390 3 C s 264 1.365350 12 H s
97 -1.334287 4 C s 186 -1.313118 7 C py
Vector 201 Occ=0.000000D+00 E= 3.559128D+00
MO Center= 2.2D-01, 3.3D-01, -3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.831472 2 C s 213 -5.315903 8 O s
126 -4.775475 5 C s 10 4.584007 1 O s
40 4.347894 2 C px 186 -3.916803 7 C py
184 -3.812327 7 C s 70 3.339102 3 C py
97 3.297589 4 C s 43 2.614893 2 C s
Vector 202 Occ=0.000000D+00 E= 3.563512D+00
MO Center= 1.1D+00, 5.5D-01, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.395381 6 C s 186 2.016113 7 C py
184 1.880010 7 C s 155 -1.693149 6 C s
101 -1.614930 4 C s 132 1.614928 5 C py
102 -1.539439 4 C px 99 -1.415851 4 C py
255 1.229172 11 H s 14 -1.212955 1 O s
Vector 203 Occ=0.000000D+00 E= 3.572844D+00
MO Center= 4.4D-01, 7.4D-01, -3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.589679 3 C s 159 3.755457 6 C s
103 3.672116 4 C py 70 -3.337558 3 C py
130 2.926927 5 C s 39 -2.852537 2 C s
99 2.709603 4 C py 101 -2.502605 4 C s
188 -2.464299 7 C s 74 -2.424399 3 C py
Vector 204 Occ=0.000000D+00 E= 3.574672D+00
MO Center= 3.3D-01, 2.3D-01, -2.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.253419 4 C s 68 -3.325483 3 C s
130 -3.037920 5 C s 155 2.906623 6 C s
159 -2.587049 6 C s 43 -2.313201 2 C s
97 -2.307582 4 C s 103 -2.133470 4 C py
184 2.060543 7 C s 72 1.938105 3 C s
Vector 205 Occ=0.000000D+00 E= 3.586860D+00
MO Center= 1.0D+00, -1.1D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.745423 2 C s 155 -5.557660 6 C s
159 -5.210338 6 C s 72 -4.693363 3 C s
130 4.499439 5 C s 160 4.374593 6 C px
131 -3.946445 5 C px 127 -3.244609 5 C px
213 3.234655 8 O s 157 -3.212491 6 C py
Vector 206 Occ=0.000000D+00 E= 3.669489D+00
MO Center= 4.7D-01, 2.5D-01, -4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.728216 3 C s 184 3.092073 7 C s
68 -3.074377 3 C s 213 -2.834480 8 O s
132 -2.724735 5 C py 188 -2.729784 7 C s
186 -2.619409 7 C py 40 2.189237 2 C px
160 -2.129421 6 C px 39 2.079914 2 C s
Vector 207 Occ=0.000000D+00 E= 3.681234D+00
MO Center= 6.8D-01, 1.8D-01, -6.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.989840 6 C s 43 -4.539642 2 C s
40 -4.241312 2 C px 186 3.383530 7 C py
155 -2.771852 6 C s 213 2.626381 8 O s
101 -2.484872 4 C s 132 2.096752 5 C py
188 2.105998 7 C s 14 -2.030202 1 O s
Vector 208 Occ=0.000000D+00 E= 3.710316D+00
MO Center= 8.4D-02, 2.8D-01, -2.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.350092 4 C s 159 5.327553 6 C s
126 -4.955110 5 C s 68 -4.667736 3 C s
184 -4.571273 7 C s 72 4.133400 3 C s
155 3.812879 6 C s 130 -3.585862 5 C s
101 -3.501545 4 C s 127 2.641242 5 C px
Vector 209 Occ=0.000000D+00 E= 3.724013D+00
MO Center= 6.2D-01, 6.3D-03, -4.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.577822 4 C s 159 1.890772 6 C s
184 -1.881759 7 C s 68 -1.782698 3 C s
126 -1.661044 5 C s 101 -1.580347 4 C s
72 1.527734 3 C s 130 -1.468846 5 C s
155 1.379873 6 C s 200 1.160841 7 C dxz
Vector 210 Occ=0.000000D+00 E= 3.739237D+00
MO Center= 8.5D-01, 3.9D-01, -8.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.118674 2 C dxz 142 -0.974434 5 C dxz
49 -0.950548 2 C dxz 173 -0.933779 6 C dyz
136 0.834779 5 C dxz 167 0.834753 6 C dyz
129 0.826122 5 C pz 97 0.769779 4 C s
115 0.740793 4 C dyz 109 -0.687068 4 C dyz
Vector 211 Occ=0.000000D+00 E= 3.750934D+00
MO Center= 8.3D-02, 1.5D-01, -6.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.484875 7 C s 97 -4.170311 4 C s
101 3.900877 4 C s 155 -3.355040 6 C s
274 -3.368127 13 H s 126 3.207647 5 C s
72 -3.025574 3 C s 130 3.011786 5 C s
159 -2.695923 6 C s 68 2.346587 3 C s
Vector 212 Occ=0.000000D+00 E= 3.752311D+00
MO Center= 4.5D-01, 3.9D-01, -6.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.761421 2 C s 68 -2.324176 3 C s
244 -2.212916 10 H s 97 2.196616 4 C s
64 1.486210 3 C s 274 -1.465927 13 H s
186 -1.420071 7 C py 83 -1.367848 3 C dxy
85 1.201256 3 C dyy 153 -1.178492 6 C py
Vector 213 Occ=0.000000D+00 E= 3.765786D+00
MO Center= 4.0D-01, 1.1D-01, -3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.276705 7 C s 97 -3.752697 4 C s
39 -3.525162 2 C s 68 3.456167 3 C s
155 -2.348581 6 C s 186 2.311263 7 C py
72 -2.291879 3 C s 130 2.138435 5 C s
159 -2.124483 6 C s 10 2.092308 1 O s
Vector 214 Occ=0.000000D+00 E= 3.799932D+00
MO Center= 4.7D-01, 4.4D-01, -5.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.327188 5 C s 97 13.641775 4 C s
155 9.150290 6 C s 68 -7.404559 3 C s
99 -5.784140 4 C py 127 5.575793 5 C px
184 -5.412098 7 C s 39 4.643623 2 C s
157 4.296499 6 C py 56 -4.076853 2 C dyy
Vector 215 Occ=0.000000D+00 E= 3.861375D+00
MO Center= 5.2D-01, 1.7D-01, -7.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.533505 6 C s 184 -8.642738 7 C s
39 7.115773 2 C s 126 -5.595263 5 C s
68 -4.958115 3 C s 254 4.414509 11 H s
185 -4.233169 7 C px 97 4.101023 4 C s
130 -3.867121 5 C s 156 -3.725710 6 C px
Vector 216 Occ=0.000000D+00 E= 3.869273D+00
MO Center= 5.1D-01, 2.3D-01, -4.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.002740 6 C s 55 1.744719 2 C dxz
202 -1.647276 7 C dyz 184 -1.532717 7 C s
142 1.490372 5 C dxz 86 1.398577 3 C dyz
115 -1.394212 4 C dyz 185 -1.375759 7 C px
173 1.240664 6 C dyz 43 -1.231647 2 C s
Vector 217 Occ=0.000000D+00 E= 3.876845D+00
MO Center= 3.9D-01, 2.5D-01, -5.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.895146 3 C s 39 -9.676697 2 C s
97 -9.262768 4 C s 126 6.457145 5 C s
184 5.138113 7 C s 155 -4.871249 6 C s
188 -4.604478 7 C s 70 -3.953897 3 C py
127 -3.768983 5 C px 264 3.661637 12 H s
Vector 218 Occ=0.000000D+00 E= 3.891675D+00
MO Center= 4.7D-01, 5.6D-01, -6.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.824819 5 C s 184 3.400536 7 C s
186 2.877211 7 C py 130 -2.793759 5 C s
40 -2.567033 2 C px 43 2.579436 2 C s
39 -2.396802 2 C s 155 -2.294046 6 C s
82 -2.086103 3 C dxx 99 2.063229 4 C py
Vector 219 Occ=0.000000D+00 E= 3.915155D+00
MO Center= 5.0D-01, 4.1D-01, -6.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.138279 3 C s 155 -5.527779 6 C s
126 5.485638 5 C s 97 -4.999900 4 C s
184 4.748390 7 C s 39 -4.634193 2 C s
188 4.312929 7 C s 70 -3.721122 3 C py
160 3.356179 6 C px 93 3.284183 4 C s
Vector 220 Occ=0.000000D+00 E= 3.927004D+00
MO Center= 3.7D-01, 2.9D-01, -3.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.523050 7 C s 39 3.866975 2 C s
186 -3.305239 7 C py 72 -2.821847 3 C s
112 -2.605711 4 C dxy 40 2.522216 2 C px
132 2.404349 5 C py 160 2.404556 6 C px
54 -2.391851 2 C dxy 10 2.309595 1 O s
Vector 221 Occ=0.000000D+00 E= 3.988237D+00
MO Center= -1.8D+00, 8.4D-01, 3.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.494651 2 C s 184 -6.235008 7 C s
68 -5.664999 3 C s 155 5.646709 6 C s
97 4.610886 4 C s 126 -4.303982 5 C s
40 3.746714 2 C px 186 -3.105272 7 C py
43 -3.004191 2 C s 101 2.688222 4 C s
Vector 222 Occ=0.000000D+00 E= 4.035448D+00
MO Center= 5.7D-01, 3.6D-01, -6.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.064977 7 C s 39 16.269784 2 C s
97 12.149833 4 C s 155 12.145650 6 C s
68 -12.053366 3 C s 126 -11.292742 5 C s
112 8.717193 4 C dxy 186 -7.375532 7 C py
83 7.130634 3 C dxy 170 -7.165265 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.057668D+00
MO Center= 4.6D-01, 3.3D-01, -5.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.508358 7 C s 72 5.224772 3 C s
159 -4.702079 6 C s 132 -4.393452 5 C py
43 4.159669 2 C s 54 -3.768825 2 C dxy
102 3.681872 4 C px 141 -3.275122 5 C dxy
128 2.686452 5 C py 185 2.578196 7 C px
Vector 224 Occ=0.000000D+00 E= 4.096724D+00
MO Center= 1.2D+00, 1.3D+00, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.677759 6 C s 249 -0.629663 10 H pz
259 -0.615725 11 H pz 269 -0.600979 12 H pz
85 -0.572795 3 C dyy 114 0.566187 4 C dyy
199 -0.550605 7 C dxy 244 0.539277 10 H s
254 -0.509177 11 H s 252 0.494085 10 H pz
Vector 225 Occ=0.000000D+00 E= 4.139086D+00
MO Center= 9.6D-01, 1.1D+00, -9.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.015760 5 C s 43 0.773444 2 C s
249 0.771816 10 H pz 188 -0.757563 7 C s
142 -0.748258 5 C dxz 269 -0.722132 12 H pz
136 0.687261 5 C dxz 252 -0.675604 10 H pz
272 0.631615 12 H pz 86 0.604498 3 C dyz
Vector 226 Occ=0.000000D+00 E= 4.162401D+00
MO Center= 1.5D+00, 1.1D+00, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -0.860388 11 H pz 43 0.811339 2 C s
115 -0.799659 4 C dyz 262 0.803435 11 H pz
109 0.709688 4 C dyz 279 0.612350 13 H pz
173 -0.567233 6 C dyz 167 0.557021 6 C dyz
282 -0.542644 13 H pz 130 0.458656 5 C s
Vector 227 Occ=0.000000D+00 E= 4.186280D+00
MO Center= -4.3D-01, 4.1D-01, 1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.514464 2 C s 68 6.498751 3 C s
130 6.143091 5 C s 155 -5.280125 6 C s
97 -4.906693 4 C s 126 4.710128 5 C s
39 -4.210632 2 C s 101 -3.533324 4 C s
188 -3.534274 7 C s 159 -3.263954 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189576D+00
MO Center= 1.7D+00, -2.6D-01, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.316325 3 C s 155 -1.986793 6 C s
126 1.918669 5 C s 97 -1.877014 4 C s
43 1.783008 2 C s 39 -1.729261 2 C s
130 1.517455 5 C s 184 1.330303 7 C s
101 -1.042775 4 C s 127 -0.885830 5 C px
Vector 229 Occ=0.000000D+00 E= 4.210791D+00
MO Center= 1.9D-01, 1.7D-01, -4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.506623 2 C s 126 -10.947019 5 C s
68 -10.253882 3 C s 155 9.481513 6 C s
97 9.008447 4 C s 184 -8.749794 7 C s
159 -5.556504 6 C s 43 4.552584 2 C s
70 4.205239 3 C py 40 3.978286 2 C px
Vector 230 Occ=0.000000D+00 E= 4.240628D+00
MO Center= 2.3D-01, 7.9D-01, -5.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.281663 4 C s 184 -4.951114 7 C s
254 4.764633 11 H s 68 -4.562435 3 C s
93 -3.873221 4 C s 112 -3.794345 4 C dxy
114 -3.544478 4 C dyy 39 3.043769 2 C s
244 -2.725243 10 H s 64 2.419540 3 C s
Vector 231 Occ=0.000000D+00 E= 4.266466D+00
MO Center= 7.3D-01, 4.2D-01, -8.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.181663 4 C s 254 3.165544 11 H s
264 -3.139177 12 H s 274 -3.052383 13 H s
140 2.893636 5 C dxx 114 -2.837339 4 C dyy
126 -2.773671 5 C s 244 2.585699 10 H s
151 2.399689 6 C s 172 2.110993 6 C dyy
Vector 232 Occ=0.000000D+00 E= 4.279859D+00
MO Center= 6.6D-01, 5.6D-01, -9.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.712145 6 C s 126 8.432833 5 C s
184 7.770870 7 C s 39 -5.175949 2 C s
97 -5.151409 4 C s 274 -4.739224 13 H s
188 4.672497 7 C s 140 -4.596166 5 C dxx
264 4.607222 12 H s 122 -4.391123 5 C s
Vector 233 Occ=0.000000D+00 E= 4.319373D+00
MO Center= 2.1D-01, 1.7D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.746595 4 C s 68 4.593691 3 C s
170 3.829254 6 C dxy 159 -3.263301 6 C s
184 3.253287 7 C s 39 -2.570756 2 C s
199 2.581502 7 C dxy 101 2.517977 4 C s
126 2.245449 5 C s 244 2.221467 10 H s
Vector 234 Occ=0.000000D+00 E= 4.370827D+00
MO Center= 7.5D-01, 7.1D-01, -9.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.768973 4 C s 68 -8.217843 3 C s
101 -5.330899 4 C s 126 -5.170286 5 C s
43 4.940657 2 C s 155 4.834844 6 C s
64 4.515416 3 C s 93 -4.374737 4 C s
184 -4.109685 7 C s 82 3.643190 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.400268D+00
MO Center= 1.4D-01, 7.8D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.736201 5 C s 68 7.053591 3 C s
39 -6.129254 2 C s 155 -5.855577 6 C s
97 -4.040653 4 C s 130 -3.359616 5 C s
188 2.797603 7 C s 41 -2.734489 2 C py
157 -2.710911 6 C py 93 2.446013 4 C s
Vector 236 Occ=0.000000D+00 E= 4.418711D+00
MO Center= 2.2D-01, 7.7D-01, -8.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.087805 4 C s 72 -4.024243 3 C s
126 -4.003059 5 C s 99 -3.705889 4 C py
128 -3.486393 5 C py 130 2.924469 5 C s
93 -2.829233 4 C s 70 2.627351 3 C py
73 -2.572111 3 C px 111 -2.490795 4 C dxx
Vector 237 Occ=0.000000D+00 E= 4.429132D+00
MO Center= 3.7D-01, 1.3D+00, -7.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.713388 3 C px 68 3.686410 3 C s
98 3.590112 4 C px 101 -3.363082 4 C s
184 3.365873 7 C s 39 -3.280296 2 C s
159 3.231245 6 C s 40 -3.186739 2 C px
128 -3.133934 5 C py 126 -2.778756 5 C s
Vector 238 Occ=0.000000D+00 E= 4.511309D+00
MO Center= 5.2D-01, 3.3D-01, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.532918 2 C s 159 -7.156849 6 C s
155 5.794450 6 C s 39 -5.276365 2 C s
130 5.197105 5 C s 126 -5.130936 5 C s
188 -5.111296 7 C s 170 -4.646286 6 C dxy
128 4.038357 5 C py 41 -3.914465 2 C py
Vector 239 Occ=0.000000D+00 E= 4.533740D+00
MO Center= 8.5D-01, 5.1D-02, -9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.304647 3 C s 41 -4.644885 2 C py
128 4.643354 5 C py 98 -4.443452 4 C px
185 4.290062 7 C px 69 -4.070762 3 C px
83 4.053965 3 C dxy 274 4.065161 13 H s
156 3.970637 6 C px 130 -3.780510 5 C s
Vector 240 Occ=0.000000D+00 E= 4.577121D+00
MO Center= 4.7D-01, 4.1D-02, -4.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.957482 11 H s 112 -5.173944 4 C dxy
114 -5.117491 4 C dyy 264 -4.449555 12 H s
140 4.292044 5 C dxx 184 -3.916889 7 C s
244 -3.832953 10 H s 83 -3.596838 3 C dxy
85 3.312007 3 C dyy 101 3.259142 4 C s
Vector 241 Occ=0.000000D+00 E= 4.725709D+00
MO Center= 3.5D-01, 2.4D-01, -3.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.834251 7 C s 39 7.708113 2 C s
56 -7.066726 2 C dyy 122 6.263961 5 C s
93 -6.213207 4 C s 199 -5.985786 7 C dxy
64 5.898563 3 C s 151 -5.660636 6 C s
126 -5.589979 5 C s 68 -5.548446 3 C s
Vector 242 Occ=0.000000D+00 E= 4.836768D+00
MO Center= 1.4D+00, 6.2D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.933639 5 C s 97 2.675902 4 C s
188 -2.619915 7 C s 159 2.455069 6 C s
244 2.420108 10 H s 264 -2.181821 12 H s
39 -2.143468 2 C s 160 -2.057049 6 C px
72 1.926988 3 C s 83 1.822499 3 C dxy
Vector 243 Occ=0.000000D+00 E= 4.887510D+00
MO Center= 3.8D-01, 6.6D-01, -3.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.561059 3 C s 155 -4.565242 6 C s
188 -4.222404 7 C s 43 3.960316 2 C s
130 3.768470 5 C s 170 3.581551 6 C dxy
83 -3.428664 3 C dxy 40 -2.547225 2 C px
101 -2.319986 4 C s 244 -2.301688 10 H s
Vector 244 Occ=0.000000D+00 E= 5.064273D+00
MO Center= 9.0D-01, -1.2D-01, -9.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.899851 6 C dxy 274 2.040192 13 H s
39 -2.015703 2 C s 264 -2.004508 12 H s
101 -1.941915 4 C s 130 -1.787070 5 C s
254 -1.666801 11 H s 35 1.650424 2 C s
199 1.625123 7 C dxy 184 -1.575263 7 C s
Vector 245 Occ=0.000000D+00 E= 5.201787D+00
MO Center= -1.6D+00, 1.6D-01, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.355552 2 C s 188 -2.989114 7 C s
159 -2.370058 6 C s 130 1.493338 5 C s
72 1.464619 3 C s 102 1.343642 4 C px
9 1.307370 1 O pz 74 1.255135 3 C py
132 -1.257998 5 C py 199 1.070648 7 C dxy
Vector 246 Occ=0.000000D+00 E= 5.236982D+00
MO Center= 6.1D-02, 4.5D-01, 2.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.404337 2 C s 159 -4.282928 6 C s
189 1.949181 7 C px 54 -1.828858 2 C dxy
37 -1.652283 2 C py 66 -1.478480 3 C py
41 -1.266527 2 C py 68 1.226868 3 C s
95 -1.182379 4 C py 190 -1.168342 7 C py
Vector 247 Occ=0.000000D+00 E= 5.257741D+00
MO Center= 1.0D+00, 9.0D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.049671 5 C s 73 -1.644319 3 C px
161 -1.645161 6 C py 83 -1.418414 3 C dxy
131 -1.409351 5 C px 65 1.397573 3 C px
94 1.320122 4 C px 112 -1.247936 4 C dxy
64 1.225962 3 C s 93 -1.204313 4 C s
Vector 248 Occ=0.000000D+00 E= 5.316310D+00
MO Center= -8.8D-01, -1.9D+00, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.525443 8 O pz 191 -1.383084 7 C pz
208 -1.218589 8 O pz 46 1.088999 2 C pz
216 -1.050827 8 O pz 220 0.709834 8 O pz
162 0.668809 6 C pz 75 -0.529164 3 C pz
159 -0.509679 6 C s 9 -0.469302 1 O pz
Vector 249 Occ=0.000000D+00 E= 5.361272D+00
MO Center= 1.2D+00, 6.0D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.299730 2 C s 114 -3.804568 4 C dyy
159 -3.756067 6 C s 140 3.426218 5 C dxx
254 2.948041 11 H s 83 -2.567076 3 C dxy
170 2.560401 6 C dxy 85 2.481629 3 C dyy
264 -2.441592 12 H s 112 -2.277273 4 C dxy
Vector 250 Occ=0.000000D+00 E= 5.385623D+00
MO Center= 1.1D+00, 1.5D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -3.861491 5 C dxx 112 3.768825 4 C dxy
264 3.157789 12 H s 43 2.994147 2 C s
254 -2.856224 11 H s 159 -2.690860 6 C s
172 2.698857 6 C dyy 141 -2.041262 5 C dxy
122 -2.015633 5 C s 124 1.984563 5 C py
Vector 251 Occ=0.000000D+00 E= 5.641233D+00
MO Center= -5.2D-01, -1.5D+00, 4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.716495 7 C s 43 4.178892 2 C s
185 -3.830526 7 C px 159 -3.803774 6 C s
41 3.574295 2 C py 72 -3.468349 3 C s
189 3.433208 7 C px 156 -3.213044 6 C px
160 3.204244 6 C px 54 2.368825 2 C dxy
Vector 252 Occ=0.000000D+00 E= 5.892320D+00
MO Center= -1.9D+00, 3.0D-01, 1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.239144 7 C s 186 3.178638 7 C py
40 -3.154499 2 C px 68 2.814752 3 C s
155 -2.823605 6 C s 39 -2.694904 2 C s
188 -2.649051 7 C s 83 -2.504910 3 C dxy
69 2.230182 3 C px 130 2.178666 5 C s
Vector 253 Occ=0.000000D+00 E= 6.248521D+00
MO Center= -1.9D+00, 1.4D-01, 1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.994332 3 C s 72 -2.002613 3 C s
83 -1.917669 3 C dxy 159 -1.821626 6 C s
56 1.648216 2 C dyy 188 1.606960 7 C s
101 1.463164 4 C s 7 1.454209 1 O px
97 -1.389982 4 C s 8 -1.342868 1 O py
Vector 254 Occ=0.000000D+00 E= 6.515227D+00
MO Center= -7.8D-01, -1.5D+00, 7.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.845716 3 C s 39 4.607283 2 C s
199 -4.551989 7 C dxy 155 4.186743 6 C s
101 4.041718 4 C s 43 -3.775505 2 C s
184 -3.589785 7 C s 40 3.477737 2 C px
126 -3.020794 5 C s 170 -2.991288 6 C dxy
Vector 255 Occ=0.000000D+00 E= 7.049257D+00
MO Center= -9.3D-01, -1.8D+00, 8.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.561822 8 O dxz 225 -0.891623 8 O dyz
229 -0.805444 8 O dxz 22 0.557426 1 O dyz
231 0.459747 8 O dyz 200 0.436549 7 C dxz
188 0.374448 7 C s 28 -0.322054 1 O dyz
10 0.299767 1 O s 83 -0.286000 3 C dxy
Vector 256 Occ=0.000000D+00 E= 7.085926D+00
MO Center= -2.0D+00, -6.9D-02, 2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.557379 1 O dyz 28 -0.959392 1 O dyz
41 0.784630 2 C py 83 -0.669309 3 C dxy
43 0.654379 2 C s 130 -0.657160 5 C s
185 -0.615075 7 C px 68 -0.594396 3 C s
101 -0.595937 4 C s 188 0.579638 7 C s
Vector 257 Occ=0.000000D+00 E= 7.104485D+00
MO Center= -2.1D+00, 5.6D-02, 2.3D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.805960 1 O dxz 26 -1.155205 1 O dxz
43 -1.081305 2 C s 159 0.598699 6 C s
55 -0.546954 2 C dxz 22 -0.445674 1 O dyz
223 0.443452 8 O dxz 101 0.400113 4 C s
184 0.385089 7 C s 188 0.349696 7 C s
Vector 258 Occ=0.000000D+00 E= 7.143590D+00
MO Center= -8.1D-01, -2.0D+00, 7.5D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.336914 7 C dxy 170 1.871536 6 C dxy
56 1.498871 2 C dyy 68 -1.334277 3 C s
83 -1.231193 3 C dxy 126 -1.159804 5 C s
130 1.133665 5 C s 198 -1.134386 7 C dxx
112 -1.086782 4 C dxy 41 0.999950 2 C py
Vector 259 Occ=0.000000D+00 E= 7.295176D+00
MO Center= -8.9D-01, -1.9D+00, 8.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.679415 8 O dyz 231 -1.208494 8 O dyz
223 0.939383 8 O dxz 202 -0.842559 7 C dyz
229 -0.674952 8 O dxz 55 0.544624 2 C dxz
20 -0.535006 1 O dxz 200 -0.490849 7 C dxz
216 -0.465819 8 O pz 26 0.427491 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.376272D+00
MO Center= -2.0D+00, -1.2D-01, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.065691 1 O s 184 -1.747251 7 C s
54 1.695131 2 C dxy 12 1.536573 1 O py
188 1.469008 7 C s 234 -1.347560 9 H s
19 -1.295712 1 O dxy 101 -1.293231 4 C s
25 1.147214 1 O dxy 132 1.029085 5 C py
Vector 261 Occ=0.000000D+00 E= 7.505840D+00
MO Center= -1.8D+00, -4.3D-01, 1.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.422119 1 O s 35 -2.114899 2 C s
40 2.112654 2 C px 68 -2.080363 3 C s
53 -1.782695 2 C dxx 11 1.691373 1 O px
244 -1.545704 10 H s 184 -1.506587 7 C s
85 1.423733 3 C dyy 130 1.373407 5 C s
Vector 262 Occ=0.000000D+00 E= 7.562787D+00
MO Center= -1.2D+00, -1.4D+00, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.426425 6 C s 54 2.296991 2 C dxy
43 -1.726325 2 C s 201 1.607271 7 C dyy
39 1.301177 2 C s 198 -1.144601 7 C dxx
222 1.133058 8 O dxy 10 -1.112007 1 O s
155 -1.102597 6 C s 228 -1.080189 8 O dxy
Vector 263 Occ=0.000000D+00 E= 7.638856D+00
MO Center= -1.7D+00, -5.2D-01, 1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.275425 8 O s 184 3.386386 7 C s
155 -3.271406 6 C s 39 -3.124181 2 C s
186 2.882811 7 C py 10 -2.669920 1 O s
43 -2.238606 2 C s 126 2.018907 5 C s
234 1.977692 9 H s 198 -1.875645 7 C dxx
Vector 264 Occ=0.000000D+00 E= 7.726212D+00
MO Center= -1.5D+00, -9.7D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.968144 8 O s 68 5.966858 3 C s
155 -5.859261 6 C s 39 -5.652475 2 C s
184 5.118307 7 C s 40 -4.513301 2 C px
186 4.407520 7 C py 130 -3.931491 5 C s
10 -3.859523 1 O s 188 3.697632 7 C s
Vector 265 Occ=0.000000D+00 E= 8.774924D+00
MO Center= 8.6D-01, 7.2D-01, -8.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.763720 4 C s 64 3.591767 3 C s
122 3.530853 5 C s 97 2.849046 4 C s
39 2.775845 2 C s 151 2.504118 6 C s
126 2.174625 5 C s 155 2.138389 6 C s
101 1.889719 4 C s 35 1.871140 2 C s
Vector 266 Occ=0.000000D+00 E= 8.885593D+00
MO Center= 4.7D-01, 3.7D-01, -4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.889632 3 C s 39 3.863932 2 C s
122 -3.372864 5 C s 151 -3.361898 6 C s
35 3.333960 2 C s 126 -2.940533 5 C s
68 2.019371 3 C s 155 -1.881607 6 C s
52 -1.692615 2 C dzz 47 -1.679799 2 C dxx
Vector 267 Occ=0.000000D+00 E= 8.922614D+00
MO Center= 2.8D-01, -1.8D-01, -2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.660499 7 C s 93 -3.230726 4 C s
184 2.958314 7 C s 151 2.873713 6 C s
39 2.817258 2 C s 35 2.537867 2 C s
155 2.450288 6 C s 101 2.179821 4 C s
188 2.188171 7 C s 192 -2.091126 7 C dxx
Vector 268 Occ=0.000000D+00 E= 9.092081D+00
MO Center= 5.6D-01, 2.0D-01, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.065308 7 C s 188 -5.517289 7 C s
97 5.193009 4 C s 101 -4.714453 4 C s
39 -3.802606 2 C s 180 3.357246 7 C s
93 3.303703 4 C s 43 3.163565 2 C s
130 3.073325 5 C s 155 -3.064698 6 C s
Vector 269 Occ=0.000000D+00 E= 9.130119D+00
MO Center= 5.5D-01, 3.0D-01, -5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.332798 6 C s 43 6.115589 2 C s
68 5.804246 3 C s 130 5.612759 5 C s
39 -5.427420 2 C s 155 4.898007 6 C s
126 -4.527440 5 C s 72 -4.143474 3 C s
151 2.939267 6 C s 64 2.823170 3 C s
Vector 270 Occ=0.000000D+00 E= 9.231086D+00
MO Center= 6.5D-01, 3.2D-01, -6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.886957 7 C s 97 6.822439 4 C s
68 -6.762333 3 C s 126 -6.753143 5 C s
39 6.561393 2 C s 155 6.446462 6 C s
130 2.944543 5 C s 101 -2.901026 4 C s
43 2.642101 2 C s 188 -2.574902 7 C s
Vector 271 Occ=0.000000D+00 E= 1.791258D+01
MO Center= -1.9D+00, -2.8D-01, 2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.851634 1 O s 10 5.431685 1 O s
209 3.628230 8 O s 43 3.389126 2 C s
159 -3.081556 6 C s 18 -2.932107 1 O dxx
23 -2.940855 1 O dzz 213 2.943838 8 O s
21 -2.922406 1 O dyy 14 -2.690229 1 O s
Vector 272 Occ=0.000000D+00 E= 1.807943D+01
MO Center= -1.1D+00, -1.6D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.520210 8 O s 209 6.529727 8 O s
39 -4.835403 2 C s 184 4.335747 7 C s
10 -4.271556 1 O s 155 -3.950677 6 C s
68 3.603085 3 C s 6 -3.395799 1 O s
186 3.346737 7 C py 126 3.034483 5 C s
Vector 273 Occ=0.000000D+00 E= 3.476576D+01
MO Center= 7.6D-01, 3.6D-01, -7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.133222 2 C s 155 3.059396 6 C s
151 2.943399 6 C s 93 2.867869 4 C s
97 2.827084 4 C s 64 2.732830 3 C s
122 2.697382 5 C s 126 2.456083 5 C s
68 2.391326 3 C s 101 2.344211 4 C s
Vector 274 Occ=0.000000D+00 E= 3.594671D+01
MO Center= 1.2D+00, 3.8D-01, -1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.636143 4 C s 155 -4.669452 6 C s
101 -4.090247 4 C s 151 -4.022098 6 C s
188 -3.999430 7 C s 93 3.580480 4 C s
147 2.947444 6 C s 89 -2.843629 4 C s
126 -2.779066 5 C s 43 2.504415 2 C s
Vector 275 Occ=0.000000D+00 E= 3.599826D+01
MO Center= 5.6D-01, 8.6D-01, -5.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.454951 6 C s 68 -6.469758 3 C s
155 -5.168855 6 C s 72 4.917833 3 C s
126 4.698031 5 C s 64 -4.028946 3 C s
184 4.019925 7 C s 43 -3.871448 2 C s
101 -3.351562 4 C s 60 3.322063 3 C s
Vector 276 Occ=0.000000D+00 E= 3.604108D+01
MO Center= 7.0D-01, -4.0D-01, -7.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.492107 7 C s 126 -4.884114 5 C s
43 4.699089 2 C s 130 4.528095 5 C s
180 4.231369 7 C s 188 -3.684048 7 C s
122 -3.651609 5 C s 176 -3.372380 7 C s
39 -2.945499 2 C s 118 2.810598 5 C s
Vector 277 Occ=0.000000D+00 E= 3.611730D+01
MO Center= -9.2D-02, 3.4D-01, 1.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.045252 2 C s 130 -5.875300 5 C s
43 -5.342338 2 C s 188 5.279961 7 C s
35 4.463476 2 C s 31 -3.635853 2 C s
101 3.458576 4 C s 97 -3.119127 4 C s
155 -3.060561 6 C s 53 -2.878245 2 C dxx
Vector 278 Occ=0.000000D+00 E= 3.666590D+01
MO Center= 2.4D-01, 2.1D-01, -2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.164648 2 C s 184 -5.078926 7 C s
68 -4.134662 3 C s 35 3.118890 2 C s
64 -3.068671 3 C s 155 3.025479 6 C s
180 -2.943806 7 C s 151 2.730518 6 C s
93 2.702541 4 C s 97 2.691451 4 C s
Vector 279 Occ=0.000000D+00 E= 6.724488D+01
MO Center= -1.4D+00, -1.1D+00, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.442128 8 O s 209 3.897173 8 O s
6 3.565494 1 O s 10 3.515378 1 O s
205 -3.272858 8 O s 2 -2.839330 1 O s
43 2.734394 2 C s 159 -2.683520 6 C s
188 2.438426 7 C s 14 -2.180682 1 O s
Vector 280 Occ=0.000000D+00 E= 6.809675D+01
MO Center= -1.6D+00, -7.7D-01, 1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.136610 1 O s 213 -6.138327 8 O s
39 5.501992 2 C s 184 -4.370260 7 C s
68 -4.009300 3 C s 155 4.028866 6 C s
6 3.894769 1 O s 43 3.588986 2 C s
2 -3.330102 1 O s 40 3.291655 2 C px
center of mass
--------------
x = -0.06369485 y = -0.07038932 z = 0.00861983
moments of inertia (a.u.)
------------------
602.428197740053 -104.128322273110 76.347933739831
-104.128322273110 734.006353740359 8.410014599221
76.347933739831 8.410014599221 1319.863215399573
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.341528 0.319171 0.319171 -0.296814
1 0 1 0 2.104438 0.849210 0.849210 0.406018
1 0 0 1 -0.167581 -0.051360 -0.051360 -0.064861
2 2 0 0 -42.519664 -222.879109 -222.879109 403.238553
2 1 1 0 -7.556428 -27.815878 -27.815878 48.075329
2 1 0 1 1.107942 21.245665 21.245665 -41.383389
2 0 2 0 -48.199047 -187.511457 -187.511457 326.823867
2 0 1 1 0.340777 2.208483 2.208483 -4.076189
2 0 0 2 -40.049625 -22.263198 -22.263198 4.476772
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.172586 0.464037 0.475657 -0.004112 0.002905 0.000927
2 C -1.547693 0.522319 0.177245 -0.000373 -0.010563 0.000086
3 C -0.251250 2.802895 0.047271 0.004984 0.004784 -0.000756
4 C 2.379842 2.905579 -0.241104 -0.003514 -0.001409 0.000684
5 C 3.694659 0.626651 -0.389112 0.004769 0.001571 -0.000746
6 C 2.406886 -1.662851 -0.259356 -0.003259 -0.001100 0.000104
7 C -0.283273 -1.878300 0.026258 0.003632 0.011423 -0.000263
8 O -1.467641 -3.971934 0.130468 -0.005123 -0.005152 0.000097
9 H -4.797520 2.106516 0.047785 0.000566 -0.003658 -0.000168
10 H -1.319403 4.552722 0.192768 0.000653 -0.000681 -0.000132
11 H 3.356767 4.704311 -0.334692 0.001248 0.000670 -0.000035
12 H 5.733694 0.623202 -0.605820 -0.000226 -0.000439 0.000120
13 H 3.456440 -3.415316 -0.381117 0.000756 0.001647 0.000084
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.17 |
----------------------------------------
| WALL | 0.00 | 6.91 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -382.25214843 -3.1D-03 0.00700 0.00174 0.03663 0.10864 274.4
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 1.39832 0.00362
2 Stretch 1 9 0.95712 -0.00348
3 Stretch 2 3 1.38990 0.00638
4 Stretch 2 7 1.43801 -0.00609
5 Stretch 3 4 1.40171 -0.00110
6 Stretch 3 10 1.08759 -0.00093
7 Stretch 4 5 1.39448 -0.00058
8 Stretch 4 11 1.08431 0.00118
9 Stretch 5 6 1.39175 0.00146
10 Stretch 5 12 1.08509 -0.00024
11 Stretch 6 7 1.43610 0.00090
12 Stretch 6 13 1.08288 -0.00103
13 Stretch 7 8 1.27409 0.00700
14 Bend 1 2 3 121.00113 0.00125
15 Bend 1 2 7 116.67931 -0.00028
16 Bend 2 1 9 107.24619 0.00053
17 Bend 2 3 4 121.96047 0.00010
18 Bend 2 3 10 118.63447 0.00006
19 Bend 2 7 6 113.38768 0.00120
20 Bend 2 7 8 122.47240 -0.00181
21 Bend 3 2 7 122.31898 -0.00097
22 Bend 3 4 5 117.91720 -0.00016
23 Bend 3 4 11 120.83579 0.00050
24 Bend 4 3 10 119.40246 -0.00017
25 Bend 4 5 6 120.38191 -0.00132
26 Bend 4 5 12 120.23473 0.00090
27 Bend 5 4 11 121.24611 -0.00034
28 Bend 5 6 7 124.03315 0.00115
29 Bend 5 6 13 119.43517 -0.00138
30 Bend 6 5 12 119.38335 0.00042
31 Bend 6 7 8 124.13950 0.00061
32 Bend 7 6 13 116.53153 0.00023
33 Torsion 1 2 3 4 179.73658 -0.00011
34 Torsion 1 2 3 10 0.32656 -0.00001
35 Torsion 1 2 7 6 -179.54853 0.00004
36 Torsion 1 2 7 8 0.68030 0.00011
37 Torsion 2 3 4 5 -0.21441 0.00010
38 Torsion 2 3 4 11 -179.87322 0.00009
39 Torsion 2 7 6 5 -0.20032 0.00002
40 Torsion 2 7 6 13 179.93899 -0.00003
41 Torsion 3 2 1 9 17.11771 0.00052
42 Torsion 3 2 7 6 0.17702 0.00005
43 Torsion 3 2 7 8 -179.59414 0.00013
44 Torsion 3 4 5 6 0.19181 -0.00003
45 Torsion 3 4 5 12 -179.77770 0.00000
46 Torsion 4 3 2 7 0.02267 -0.00012
47 Torsion 4 5 6 7 0.02042 -0.00004
48 Torsion 4 5 6 13 179.87731 0.00002
49 Torsion 5 4 3 10 179.19121 0.00001
50 Torsion 5 6 7 8 179.56642 -0.00006
51 Torsion 6 5 4 11 179.84916 -0.00001
52 Torsion 7 2 1 9 -163.15286 0.00053
53 Torsion 7 2 3 10 -179.38735 -0.00003
54 Torsion 7 6 5 12 179.99019 -0.00007
55 Torsion 8 7 6 13 -0.29427 -0.00011
56 Torsion 10 3 4 11 -0.46761 -0.00000
57 Torsion 11 4 5 12 -0.12036 0.00001
58 Torsion 12 5 6 13 -0.15292 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12792E-06
Largest S eigenvalue : 7.00734E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 7.01D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 76.5
Time prior to 1st pass: 76.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2522591022 -7.19D+02 8.98D-04 1.64D-03 78.1
d= 0,ls=0.0,diis 2 -382.2524529673 -1.94D-04 2.41D-04 2.25D-04 79.8
d= 0,ls=0.0,diis 3 -382.2524123599 4.06D-05 3.01D-04 6.73D-04 81.4
d= 0,ls=0.0,diis 4 -382.2524718077 -5.94D-05 5.68D-05 1.38D-05 83.1
d= 0,ls=0.0,diis 5 -382.2524729031 -1.10D-06 2.97D-05 3.59D-06 84.7
d= 0,ls=0.0,diis 6 -382.2524732952 -3.92D-07 5.87D-06 1.90D-07 86.3
Total DFT energy = -382.252473295198
One electron energy = -1198.363539073407
Coulomb energy = 530.870838873887
Exchange-Corr. energy = -51.869870601291
Nuclear repulsion energy = 337.110097505613
Numeric. integr. density = 57.999989482403
Total iterative time = 9.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899554D+01
MO Center= -2.2D+00, 2.5D-01, 2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552712 1 O s 2 0.463280 1 O s
10 0.038427 1 O s 43 0.026675 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887373D+01
MO Center= -7.7D-01, -2.1D+00, 6.9D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463345 8 O s
213 0.045547 8 O s 39 -0.025705 2 C s
Vector 3 Occ=2.000000D+00 E=-1.005218D+01
MO Center= -8.2D-01, 2.8D-01, 9.2D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565147 2 C s 31 0.452654 2 C s
39 0.058462 2 C s 35 0.034077 2 C s
188 0.025960 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004240D+01
MO Center= -1.5D-01, -1.0D+00, 1.3D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565165 7 C s 176 0.452840 7 C s
184 0.050686 7 C s 180 0.034675 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001391D+01
MO Center= -1.4D-01, 1.5D+00, 2.6D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565023 3 C s 60 0.452616 3 C s
159 -0.045595 6 C s 68 0.041613 3 C s
64 0.038645 3 C s 155 0.027774 6 C s
101 0.026592 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000884D+01
MO Center= 1.9D+00, 3.3D-01, -2.0D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564674 5 C s 118 0.452404 5 C s
126 0.046931 5 C s 43 -0.043680 2 C s
130 -0.042364 5 C s 122 0.036733 5 C s
188 0.029452 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000181D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564602 4 C s 89 0.452313 4 C s
97 0.044537 4 C s 93 0.037890 4 C s
188 -0.035197 7 C s 101 -0.033748 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987434D+00
MO Center= 1.3D+00, -8.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565108 6 C s 147 0.452771 6 C s
155 0.044647 6 C s 151 0.036793 6 C s
72 -0.025383 3 C s
Vector 9 Occ=2.000000D+00 E=-8.926026D-01
MO Center= -2.0D+00, 3.9D-01, 1.8D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508189 1 O s 10 0.349525 1 O s
2 -0.172138 1 O s 35 0.129345 2 C s
39 0.124854 2 C s 1 -0.111590 1 O s
233 0.093307 9 H s 40 0.069401 2 C px
68 -0.068989 3 C s 36 -0.066233 2 C px
Vector 10 Occ=2.000000D+00 E=-7.909859D-01
MO Center= -5.7D-01, -1.7D+00, 5.1D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459389 8 O s 213 0.358112 8 O s
180 0.208379 7 C s 184 0.168561 7 C s
205 -0.159206 8 O s 204 -0.103229 8 O s
176 -0.097322 7 C s 39 -0.092968 2 C s
211 0.090735 8 O py 151 0.084718 6 C s
Vector 11 Occ=2.000000D+00 E=-6.679272D-01
MO Center= 6.9D-01, 6.0D-01, -7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248444 4 C s 64 0.244963 3 C s
122 0.238518 5 C s 151 0.169408 6 C s
35 0.156575 2 C s 209 -0.108083 8 O s
213 -0.097781 8 O s 97 0.096373 4 C s
89 -0.093760 4 C s 60 -0.089889 3 C s
Vector 12 Occ=2.000000D+00 E=-5.708790D-01
MO Center= 6.1D-01, 3.9D-01, -6.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268894 3 C s 122 -0.263377 5 C s
151 -0.239919 6 C s 35 0.208930 2 C s
155 -0.109691 6 C s 68 0.108261 3 C s
60 -0.102008 3 C s 6 -0.100694 1 O s
118 0.097129 5 C s 126 -0.095320 5 C s
Vector 13 Occ=2.000000D+00 E=-5.431841D-01
MO Center= 3.8D-01, 2.8D-01, -4.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272747 4 C s 35 -0.219851 2 C s
180 -0.219160 7 C s 151 -0.178822 6 C s
209 0.161266 8 O s 213 0.144472 8 O s
39 -0.111882 2 C s 155 -0.107175 6 C s
89 -0.101020 4 C s 97 0.098612 4 C s
Vector 14 Occ=2.000000D+00 E=-4.524430D-01
MO Center= -2.8D-01, 3.1D-01, 2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.195762 6 C s 64 0.189364 3 C s
43 0.177935 2 C s 35 -0.156473 2 C s
68 0.153767 3 C s 188 0.147501 7 C s
189 0.140103 7 C px 7 -0.139065 1 O px
159 -0.133365 6 C s 8 0.125134 1 O py
Vector 15 Occ=2.000000D+00 E=-4.162846D-01
MO Center= 5.3D-01, 3.5D-01, -5.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226636 7 C s 93 0.201493 4 C s
122 -0.193342 5 C s 65 0.124715 3 C px
152 -0.124121 6 C px 37 -0.122226 2 C py
209 -0.122107 8 O s 213 -0.103991 8 O s
264 -0.104120 12 H s 35 -0.101082 2 C s
Vector 16 Occ=2.000000D+00 E=-3.712787D-01
MO Center= -2.4D-01, 4.8D-01, 1.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.164854 1 O px 36 -0.147988 2 C px
151 0.145042 6 C s 8 -0.141162 1 O py
66 0.130190 3 C py 234 -0.127210 9 H s
11 0.120618 1 O px 95 0.115688 4 C py
130 0.115144 5 C s 3 0.111921 1 O px
Vector 17 Occ=2.000000D+00 E=-3.203013D-01
MO Center= 8.1D-01, 6.9D-01, -8.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.154697 4 C px 123 0.152000 5 C px
180 0.139063 7 C s 65 -0.134378 3 C px
254 0.129126 11 H s 264 0.120696 12 H s
8 0.114774 1 O py 90 0.111116 4 C px
188 0.111128 7 C s 119 0.109698 5 C px
Vector 18 Occ=2.000000D+00 E=-3.005440D-01
MO Center= 1.8D-02, 3.5D-01, 3.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.163176 2 C py 66 -0.147101 3 C py
7 0.141924 1 O px 181 0.117835 7 C px
11 0.113098 1 O px 33 0.113467 2 C py
93 0.109731 4 C s 180 -0.108268 7 C s
124 0.105480 5 C py 62 -0.104243 3 C py
Vector 19 Occ=2.000000D+00 E=-2.647466D-01
MO Center= 4.7D-01, 3.5D-01, -5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.151685 6 C px 66 -0.137533 3 C py
244 -0.135425 10 H s 35 0.134373 2 C s
95 0.120263 4 C py 274 0.113370 13 H s
180 -0.111003 7 C s 243 -0.109068 10 H s
122 -0.105541 5 C s 148 0.105805 6 C px
Vector 20 Occ=2.000000D+00 E=-2.511096D-01
MO Center= -6.9D-01, 1.9D-01, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.225619 1 O pz 13 0.188572 1 O pz
10 0.156939 1 O s 5 0.155032 1 O pz
38 0.133799 2 C pz 153 -0.107612 6 C py
123 0.106328 5 C px 6 0.101649 1 O s
36 0.095208 2 C px 7 -0.094462 1 O px
Vector 21 Occ=2.000000D+00 E=-2.382890D-01
MO Center= 2.7D-01, 2.0D-01, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.185934 2 C s 159 -0.148483 6 C s
153 -0.136220 6 C py 9 -0.128894 1 O pz
95 -0.120597 4 C py 124 0.114553 5 C py
13 -0.113516 1 O pz 254 -0.113797 11 H s
8 -0.110399 1 O py 38 -0.110674 2 C pz
Vector 22 Occ=2.000000D+00 E=-2.191922D-01
MO Center= -8.7D-01, -6.2D-01, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.311621 2 C s 101 -0.298337 4 C s
188 -0.294550 7 C s 211 -0.199693 8 O py
8 -0.189514 1 O py 213 0.186222 8 O s
72 0.163444 3 C s 12 -0.147643 1 O py
215 -0.144589 8 O py 207 -0.140384 8 O py
Vector 23 Occ=2.000000D+00 E=-1.962123D-01
MO Center= 7.9D-01, -2.6D-02, -8.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.151507 4 C px 181 0.147020 7 C px
123 0.143434 5 C px 65 0.139887 3 C px
152 -0.130028 6 C px 156 -0.121532 6 C px
7 0.118549 1 O px 264 0.119097 12 H s
274 -0.113920 13 H s 211 -0.110591 8 O py
Vector 24 Occ=2.000000D+00 E=-1.848805D-01
MO Center= -7.0D-02, -3.9D-01, 5.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.166896 1 O pz 13 0.147827 1 O pz
211 0.144831 8 O py 182 -0.127846 7 C py
213 -0.122727 8 O s 5 0.114915 1 O pz
101 0.109828 4 C s 37 0.108057 2 C py
124 -0.107114 5 C py 215 0.104096 8 O py
Vector 25 Occ=2.000000D+00 E=-1.739333D-01
MO Center= -4.7D-01, -1.4D-01, 8.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.302375 2 C s 9 -0.205989 1 O pz
13 -0.188095 1 O pz 72 0.168384 3 C s
101 -0.158072 4 C s 8 -0.144286 1 O py
188 -0.144252 7 C s 5 -0.141203 1 O pz
12 -0.121404 1 O py 73 0.111236 3 C px
Vector 26 Occ=2.000000D+00 E=-1.433661D-01
MO Center= 2.0D-01, -2.8D-01, -2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241900 8 O pz 216 0.214001 8 O pz
96 -0.183720 4 C pz 183 0.171200 7 C pz
208 0.166265 8 O pz 67 -0.144409 3 C pz
100 -0.138469 4 C pz 125 -0.126877 5 C pz
92 -0.121456 4 C pz 179 0.115376 7 C pz
Vector 27 Occ=2.000000D+00 E=-7.452614D-02
MO Center= 3.9D-01, 3.6D-01, -3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.218078 3 C pz 71 0.194397 3 C pz
125 -0.193768 5 C pz 154 -0.185595 6 C pz
129 -0.173444 5 C pz 9 -0.161237 1 O pz
158 -0.156242 6 C pz 13 -0.154609 1 O pz
63 0.145531 3 C pz 43 0.143609 2 C s
Vector 28 Occ=2.000000D+00 E=-4.357600D-02
MO Center= -5.7D-01, -1.8D+00, 5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.994746 2 C s 159 -0.920797 6 C s
189 0.448577 7 C px 210 0.342470 8 O px
214 0.333413 8 O px 190 -0.273139 7 C py
72 -0.249706 3 C s 160 0.247198 6 C px
206 0.239611 8 O px 130 0.224164 5 C s
Vector 29 Occ=2.000000D+00 E=-6.786946D-03
MO Center= 8.0D-02, -3.8D-01, -8.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.348077 7 C s 43 0.345654 2 C s
212 -0.248793 8 O pz 216 -0.237770 8 O pz
130 0.234728 5 C s 100 -0.203014 4 C pz
42 0.194231 2 C pz 96 -0.192740 4 C pz
44 0.187303 2 C px 38 0.178750 2 C pz
Vector 30 Occ=0.000000D+00 E= 9.496985D-02
MO Center= -7.5D-01, 3.3D+00, -4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.456925 10 H s 43 3.418124 2 C s
130 3.261911 5 C s 256 -2.484422 11 H s
159 -2.247696 6 C s 101 2.182340 4 C s
74 1.912490 3 C py 73 -1.636883 3 C px
72 1.356257 3 C s 103 1.338665 4 C py
Vector 31 Occ=0.000000D+00 E= 1.049333D-01
MO Center= 1.7D+00, 1.8D+00, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.903731 7 C s 159 5.593772 6 C s
130 4.242498 5 C s 160 -3.911496 6 C px
266 -3.870294 12 H s 189 -3.606799 7 C px
256 -3.611058 11 H s 43 -3.175607 2 C s
72 3.026440 3 C s 131 2.961427 5 C px
Vector 32 Occ=0.000000D+00 E= 1.186609D-01
MO Center= 1.9D+00, 9.6D-01, -3.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.703218 7 C s 43 -7.520334 2 C s
256 5.778336 11 H s 101 5.596991 4 C s
102 -5.449814 4 C px 266 -5.333588 12 H s
131 5.306728 5 C px 130 -4.283186 5 C s
103 -4.141564 4 C py 72 -3.888130 3 C s
Vector 33 Occ=0.000000D+00 E= 1.345955D-01
MO Center= 1.0D+00, 7.7D-02, -4.4D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.504550 2 C s 159 -10.338692 6 C s
130 9.239255 5 C s 276 -7.491122 13 H s
246 -7.258291 10 H s 161 -6.368753 6 C py
131 -5.775675 5 C px 44 5.705551 2 C px
45 -5.672172 2 C py 73 -5.699833 3 C px
Vector 34 Occ=0.000000D+00 E= 1.485919D-01
MO Center= 1.2D+00, 5.8D-01, -2.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.168133 5 C s 72 -7.321806 3 C s
266 7.164292 12 H s 43 7.048857 2 C s
256 -6.757602 11 H s 131 -6.683198 5 C px
103 6.292307 4 C py 276 -6.051568 13 H s
246 5.704385 10 H s 160 4.052811 6 C px
Vector 35 Occ=0.000000D+00 E= 1.571655D-01
MO Center= 1.4D-01, 5.5D-01, -6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.505635 5 C s 72 -1.721340 3 C s
43 1.688276 2 C s 103 1.447761 4 C py
256 -1.398861 11 H s 246 1.182999 10 H s
188 -1.170961 7 C s 75 -1.153937 3 C pz
131 -1.005727 5 C px 159 -1.005971 6 C s
Vector 36 Occ=0.000000D+00 E= 1.780091D-01
MO Center= 1.0D+00, 6.2D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.017412 4 C pz 133 -1.553813 5 C pz
188 1.101472 7 C s 75 -0.911150 3 C pz
101 0.485779 4 C s 189 0.464491 7 C px
130 -0.460181 5 C s 160 0.438456 6 C px
72 -0.411967 3 C s 162 0.399243 6 C pz
Vector 37 Occ=0.000000D+00 E= 1.839263D-01
MO Center= -3.1D-01, 7.5D-02, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.146358 5 C s 159 -8.260298 6 C s
188 -6.699111 7 C s 44 6.091408 2 C px
101 5.576923 4 C s 73 -4.950128 3 C px
45 -4.001468 2 C py 161 -3.870337 6 C py
246 -3.054005 10 H s 236 2.884317 9 H s
Vector 38 Occ=0.000000D+00 E= 1.896203D-01
MO Center= 9.0D-01, 7.7D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.709528 4 C s 43 -6.738831 2 C s
188 4.098232 7 C s 159 -3.358576 6 C s
73 -2.769475 3 C px 190 2.500702 7 C py
131 2.165265 5 C px 72 -2.131408 3 C s
102 -1.820684 4 C px 130 -1.792909 5 C s
Vector 39 Occ=0.000000D+00 E= 2.009633D-01
MO Center= -1.5D+00, 3.9D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.624092 4 C s 188 28.351697 7 C s
43 -16.933562 2 C s 159 -15.068120 6 C s
73 -12.157087 3 C px 130 -10.665226 5 C s
72 -9.927696 3 C s 189 9.496874 7 C px
102 -8.845986 4 C px 44 -6.818071 2 C px
Vector 40 Occ=0.000000D+00 E= 2.102779D-01
MO Center= 3.5D-01, 4.8D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.007125 2 C s 130 16.279127 5 C s
188 -14.904512 7 C s 101 -8.702949 4 C s
44 6.344571 2 C px 131 -6.333236 5 C px
159 -5.228031 6 C s 103 5.046208 4 C py
190 -4.341378 7 C py 74 3.770145 3 C py
Vector 41 Occ=0.000000D+00 E= 2.138450D-01
MO Center= 3.1D-01, 5.9D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.575843 2 C s 188 -6.202855 7 C s
130 5.543955 5 C s 101 -5.271803 4 C s
131 -4.083724 5 C px 102 3.421379 4 C px
103 3.127421 4 C py 190 -2.902722 7 C py
73 -2.621703 3 C px 256 -2.390236 11 H s
Vector 42 Occ=0.000000D+00 E= 2.192174D-01
MO Center= 2.3D+00, 1.6D+00, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.906259 7 C s 159 11.621289 6 C s
72 9.994232 3 C s 160 -8.872222 6 C px
189 -7.151436 7 C px 102 6.785544 4 C px
256 -6.175900 11 H s 130 6.003135 5 C s
266 -5.776684 12 H s 131 5.518923 5 C px
Vector 43 Occ=0.000000D+00 E= 2.220109D-01
MO Center= 4.6D-01, 2.7D+00, 1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.428993 5 C s 43 20.755781 2 C s
188 -19.459207 7 C s 159 -10.323805 6 C s
131 -8.654901 5 C px 103 7.048543 4 C py
246 -6.851610 10 H s 74 5.926070 3 C py
45 -5.488134 2 C py 44 5.391096 2 C px
Vector 44 Occ=0.000000D+00 E= 2.288288D-01
MO Center= 1.6D-01, 1.8D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.223032 6 C s 72 6.458389 3 C s
43 -6.167548 2 C s 160 -5.804511 6 C px
188 -4.814301 7 C s 189 -4.445407 7 C px
73 3.770963 3 C px 132 -3.323952 5 C py
102 3.283290 4 C px 45 3.106453 2 C py
Vector 45 Occ=0.000000D+00 E= 2.369131D-01
MO Center= 1.5D+00, -1.1D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.357592 2 C s 159 -13.349635 6 C s
131 -10.998208 5 C px 101 -10.924461 4 C s
188 -9.663317 7 C s 130 8.072379 5 C s
266 7.783822 12 H s 74 5.573979 3 C py
189 5.471356 7 C px 44 5.069108 2 C px
Vector 46 Occ=0.000000D+00 E= 2.426407D-01
MO Center= 9.2D-01, -6.9D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.244889 5 C s 72 26.134462 3 C s
159 25.118997 6 C s 73 18.210180 3 C px
102 14.572961 4 C px 101 -14.378286 4 C s
43 -12.799811 2 C s 160 -12.810640 6 C px
45 11.385082 2 C py 44 -10.087665 2 C px
Vector 47 Occ=0.000000D+00 E= 2.550282D-01
MO Center= 7.4D-01, 3.9D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.425370 4 C s 159 -4.511405 6 C s
73 -3.549454 3 C px 133 2.730878 5 C pz
104 -2.609725 4 C pz 246 -2.517252 10 H s
191 -2.436625 7 C pz 161 -2.319328 6 C py
45 -2.297083 2 C py 103 -2.251803 4 C py
Vector 48 Occ=0.000000D+00 E= 2.596058D-01
MO Center= 4.1D-01, 1.1D+00, -9.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.171816 3 C s 130 -15.550012 5 C s
103 -13.791160 4 C py 74 12.330418 3 C py
102 9.793799 4 C px 101 -7.562255 4 C s
246 -6.327372 10 H s 161 -5.900921 6 C py
73 5.592758 3 C px 256 5.430246 11 H s
Vector 49 Occ=0.000000D+00 E= 2.601305D-01
MO Center= 7.9D-01, -2.7D-01, 3.7D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.063526 2 C s 101 -18.726396 4 C s
189 15.835323 7 C px 72 -14.906543 3 C s
132 14.350478 5 C py 130 12.309484 5 C s
159 -11.954242 6 C s 102 -11.140815 4 C px
160 10.466441 6 C px 45 -5.841676 2 C py
Vector 50 Occ=0.000000D+00 E= 2.630773D-01
MO Center= 1.7D-01, 2.6D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.496305 3 C s 130 -6.523676 5 C s
102 4.892657 4 C px 43 -4.676907 2 C s
159 4.074277 6 C s 189 -3.834655 7 C px
132 -3.737499 5 C py 46 -3.501265 2 C pz
75 3.489985 3 C pz 73 2.851969 3 C px
Vector 51 Occ=0.000000D+00 E= 2.706825D-01
MO Center= 1.4D+00, 2.5D-02, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.678541 2 C s 160 10.007344 6 C px
131 -8.436309 5 C px 276 -8.061358 13 H s
266 7.344061 12 H s 103 6.401652 4 C py
44 5.285758 2 C px 159 -5.278931 6 C s
256 -5.243445 11 H s 161 -5.176503 6 C py
Vector 52 Occ=0.000000D+00 E= 2.748614D-01
MO Center= 4.9D-01, 4.1D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.915110 4 C s 159 -13.724663 6 C s
130 -12.395387 5 C s 103 -10.031499 4 C py
72 9.943238 3 C s 43 -8.836322 2 C s
132 -7.418495 5 C py 131 6.383570 5 C px
188 5.880795 7 C s 256 5.615607 11 H s
Vector 53 Occ=0.000000D+00 E= 2.808040D-01
MO Center= 5.2D-01, -4.7D-01, 7.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.982964 7 C pz 46 -7.237602 2 C pz
162 -6.631277 6 C pz 101 -5.768060 4 C s
133 5.713679 5 C pz 104 -5.465232 4 C pz
75 5.390375 3 C pz 72 4.246825 3 C s
130 -3.319850 5 C s 73 3.293735 3 C px
Vector 54 Occ=0.000000D+00 E= 2.842905D-01
MO Center= 2.6D-01, 2.2D-02, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.364901 5 C s 72 -16.645529 3 C s
188 -9.096733 7 C s 102 -8.546422 4 C px
161 -8.262988 6 C py 131 -7.885499 5 C px
159 7.781790 6 C s 103 7.461305 4 C py
132 7.188048 5 C py 43 -6.607155 2 C s
Vector 55 Occ=0.000000D+00 E= 3.057260D-01
MO Center= 6.0D-01, -2.5D-01, -2.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -65.900759 6 C s 43 62.870680 2 C s
72 36.116767 3 C s 130 -33.863068 5 C s
102 30.676723 4 C px 189 27.103043 7 C px
132 -25.630536 5 C py 73 17.309853 3 C px
103 -15.723839 4 C py 190 -15.230111 7 C py
Vector 56 Occ=0.000000D+00 E= 3.148103D-01
MO Center= 1.1D+00, -6.3D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.950745 4 C s 188 -48.242191 7 C s
159 -44.492462 6 C s 132 -40.873306 5 C py
130 38.801670 5 C s 160 -36.061975 6 C px
43 -31.113288 2 C s 161 -26.245174 6 C py
73 -16.013101 3 C px 45 -14.808438 2 C py
Vector 57 Occ=0.000000D+00 E= 3.266431D-01
MO Center= 3.4D-02, 2.3D-01, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.182491 4 C s 130 -40.938817 5 C s
188 36.031961 7 C s 159 -26.227196 6 C s
43 -24.793198 2 C s 103 -14.584571 4 C py
72 12.276373 3 C s 132 -10.376888 5 C py
131 8.981785 5 C px 189 7.525615 7 C px
Vector 58 Occ=0.000000D+00 E= 3.376157D-01
MO Center= 1.1D-01, 3.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 70.703356 7 C s 72 -48.791973 3 C s
160 34.762801 6 C px 132 30.070830 5 C py
102 -28.721782 4 C px 189 26.382641 7 C px
101 23.663213 4 C s 159 -23.506073 6 C s
130 -19.276253 5 C s 73 -15.739877 3 C px
Vector 59 Occ=0.000000D+00 E= 3.437014D-01
MO Center= 1.3D-01, 5.2D-02, -9.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 59.470977 5 C s 43 51.660967 2 C s
159 -38.772580 6 C s 72 -30.864551 3 C s
188 -26.498623 7 C s 44 19.079183 2 C px
73 -19.170884 3 C px 45 -18.985205 2 C py
131 -13.000198 5 C px 103 10.831150 4 C py
Vector 60 Occ=0.000000D+00 E= 3.490753D-01
MO Center= 2.5D-01, 4.6D-02, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.673314 2 C s 188 -22.977622 7 C s
130 14.526311 5 C s 159 -12.205610 6 C s
101 -10.784825 4 C s 44 6.474585 2 C px
102 5.408941 4 C px 132 -5.392439 5 C py
72 5.307124 3 C s 45 -5.068434 2 C py
Vector 61 Occ=0.000000D+00 E= 3.558655D-01
MO Center= -4.8D-01, 9.4D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.743581 7 C s 43 -26.832109 2 C s
72 -26.229849 3 C s 101 24.184498 4 C s
73 -18.825635 3 C px 102 -17.483072 4 C px
132 12.623925 5 C py 160 7.436993 6 C px
130 6.496934 5 C s 103 6.221155 4 C py
Vector 62 Occ=0.000000D+00 E= 3.792153D-01
MO Center= -7.3D-01, 1.6D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.818766 2 C s 130 14.977880 5 C s
101 -14.696337 4 C s 72 -12.974879 3 C s
44 8.785777 2 C px 131 -8.492346 5 C px
132 7.557861 5 C py 188 -7.432691 7 C s
160 6.433058 6 C px 73 -5.160101 3 C px
Vector 63 Occ=0.000000D+00 E= 3.990009D-01
MO Center= -5.9D-01, 2.9D-01, 6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.003171 7 C s 72 -24.370449 3 C s
73 -17.715457 3 C px 101 17.227480 4 C s
102 -12.959333 4 C px 43 -12.853954 2 C s
160 12.222847 6 C px 132 11.402348 5 C py
159 -9.192203 6 C s 161 8.618183 6 C py
Vector 64 Occ=0.000000D+00 E= 4.133737D-01
MO Center= 2.3D-01, 8.7D-02, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.790051 7 C s 72 -27.620024 3 C s
43 -26.382526 2 C s 132 24.157595 5 C py
102 -22.408867 4 C px 159 18.803027 6 C s
160 18.004408 6 C px 130 -12.991527 5 C s
74 -10.685823 3 C py 131 6.290961 5 C px
Vector 65 Occ=0.000000D+00 E= 4.164226D-01
MO Center= 1.0D+00, 1.2D+00, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.088264 4 C s 159 -14.165104 6 C s
102 -12.910409 4 C px 73 -12.516137 3 C px
43 -11.691172 2 C s 131 11.043920 5 C px
188 9.259875 7 C s 72 -9.017649 3 C s
103 -8.717493 4 C py 256 8.576845 11 H s
Vector 66 Occ=0.000000D+00 E= 4.217999D-01
MO Center= -2.0D-01, 1.2D+00, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.783115 5 C s 188 -24.342833 7 C s
103 19.158864 4 C py 74 -15.818051 3 C py
159 13.405498 6 C s 189 -11.866639 7 C px
160 -11.600226 6 C px 72 -10.307680 3 C s
256 -9.009130 11 H s 246 7.923972 10 H s
Vector 67 Occ=0.000000D+00 E= 4.358311D-01
MO Center= 6.0D-01, 2.6D-01, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.744237 5 C s 72 -25.102679 3 C s
43 24.807028 2 C s 159 -21.120701 6 C s
73 -17.576807 3 C px 131 -15.417754 5 C px
45 -11.959465 2 C py 188 -10.896343 7 C s
102 -9.961665 4 C px 44 8.966152 2 C px
Vector 68 Occ=0.000000D+00 E= 4.442595D-01
MO Center= 1.0D+00, -2.9D-01, -1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.924553 5 C s 159 -11.523968 6 C s
43 11.288328 2 C s 131 -10.547699 5 C px
161 -10.248451 6 C py 188 -9.808659 7 C s
276 -7.701742 13 H s 160 6.447363 6 C px
45 -5.886070 2 C py 72 -5.788018 3 C s
Vector 69 Occ=0.000000D+00 E= 4.492015D-01
MO Center= -6.5D-01, -1.2D+00, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.778234 5 C s 188 -22.482372 7 C s
43 14.928643 2 C s 101 -12.170825 4 C s
44 10.172387 2 C px 161 -9.754939 6 C py
131 -8.844644 5 C px 189 -7.744064 7 C px
72 -6.429255 3 C s 276 -6.073169 13 H s
Vector 70 Occ=0.000000D+00 E= 4.687331D-01
MO Center= -1.1D+00, -4.9D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.039376 3 C s 43 -25.208964 2 C s
132 -22.521194 5 C py 160 -21.637577 6 C px
101 17.844344 4 C s 188 -16.079240 7 C s
102 15.058007 4 C px 130 -14.209240 5 C s
14 11.009842 1 O s 189 -9.448427 7 C px
Vector 71 Occ=0.000000D+00 E= 4.833130D-01
MO Center= -1.4D+00, -9.5D-01, 8.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.846114 2 C s 160 8.240472 6 C px
14 7.097472 1 O s 188 6.867326 7 C s
101 -6.532662 4 C s 159 -6.535690 6 C s
190 -6.539897 7 C py 189 5.965083 7 C px
72 -5.032567 3 C s 132 4.909394 5 C py
Vector 72 Occ=0.000000D+00 E= 4.873782D-01
MO Center= -1.2D+00, -1.4D+00, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.002234 2 C s 101 -17.605236 4 C s
160 13.684463 6 C px 132 10.999329 5 C py
189 9.635214 7 C px 72 -9.285024 3 C s
188 8.796534 7 C s 190 -7.931009 7 C py
46 -5.793086 2 C pz 161 5.315244 6 C py
Vector 73 Occ=0.000000D+00 E= 4.973784D-01
MO Center= -1.3D-02, -9.4D-01, 6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.069769 4 C s 159 -39.717637 6 C s
103 -18.585807 4 C py 130 -16.010235 5 C s
188 14.312214 7 C s 189 14.120348 7 C px
45 -13.568236 2 C py 132 -13.532216 5 C py
161 -9.231056 6 C py 43 -9.036936 2 C s
Vector 74 Occ=0.000000D+00 E= 5.066652D-01
MO Center= 3.8D-01, 1.2D-01, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.996106 2 C s 188 -25.653490 7 C s
101 -24.063717 4 C s 130 22.569862 5 C s
131 -12.521205 5 C px 103 8.396365 4 C py
102 6.902415 4 C px 44 5.768602 2 C px
190 -5.645382 7 C py 266 5.333123 12 H s
Vector 75 Occ=0.000000D+00 E= 5.215203D-01
MO Center= 2.9D-01, 1.1D-01, 9.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.664105 5 C s 188 -13.303490 7 C s
161 -12.142159 6 C py 44 10.210870 2 C px
43 7.604349 2 C s 73 -7.138120 3 C px
45 -6.432722 2 C py 189 -6.229878 7 C px
276 -5.456646 13 H s 131 -4.679711 5 C px
Vector 76 Occ=0.000000D+00 E= 5.444761D-01
MO Center= 2.9D-01, -2.1D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.736810 7 C s 159 -19.294073 6 C s
101 18.602288 4 C s 189 12.227027 7 C px
73 -9.237234 3 C px 72 -8.978457 3 C s
45 -7.265236 2 C py 160 7.110440 6 C px
217 -5.207670 8 O s 131 4.845795 5 C px
Vector 77 Occ=0.000000D+00 E= 5.572085D-01
MO Center= 2.4D-01, 1.9D-01, 2.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.109882 7 C s 43 -36.397392 2 C s
130 -26.922366 5 C s 101 16.807389 4 C s
159 14.053608 6 C s 72 -10.666549 3 C s
102 -10.283067 4 C px 132 10.049270 5 C py
44 -9.010782 2 C px 161 9.008437 6 C py
Vector 78 Occ=0.000000D+00 E= 5.683580D-01
MO Center= -1.6D-01, -6.6D-01, 6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.234308 2 C s 159 -34.708060 6 C s
189 15.841503 7 C px 188 -11.056132 7 C s
190 -10.695349 7 C py 45 -6.921673 2 C py
101 -6.817644 4 C s 130 6.679194 5 C s
14 -5.825302 1 O s 102 5.812475 4 C px
Vector 79 Occ=0.000000D+00 E= 5.948963D-01
MO Center= -1.6D-01, -1.3D-01, 1.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.127887 3 C s 14 -5.694964 1 O s
39 4.878603 2 C s 159 -4.688582 6 C s
131 4.540445 5 C px 217 4.560601 8 O s
103 -4.320399 4 C py 74 3.931599 3 C py
44 -3.823910 2 C px 43 3.754232 2 C s
Vector 80 Occ=0.000000D+00 E= 5.997692D-01
MO Center= 5.5D-01, 2.2D-01, -8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.412108 4 C s 43 -13.624188 2 C s
155 7.657334 6 C s 130 -7.463186 5 C s
68 -6.558119 3 C s 188 6.588871 7 C s
184 5.733427 7 C s 159 -5.078303 6 C s
217 -4.927640 8 O s 72 4.508427 3 C s
Vector 81 Occ=0.000000D+00 E= 6.098604D-01
MO Center= 3.9D-01, 2.3D-01, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.754523 2 C s 130 9.121473 5 C s
72 -8.599287 3 C s 159 -8.022961 6 C s
184 7.918645 7 C s 68 6.721292 3 C s
189 5.929770 7 C px 14 -5.871995 1 O s
39 5.784049 2 C s 160 4.859686 6 C px
Vector 82 Occ=0.000000D+00 E= 6.313110D-01
MO Center= 9.6D-01, 6.0D-01, -7.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.394632 2 C s 72 6.736925 3 C s
101 -6.637535 4 C s 159 -5.884567 6 C s
130 -4.943943 5 C s 102 4.591643 4 C px
160 4.427122 6 C px 131 -4.089680 5 C px
74 3.878803 3 C py 73 3.671492 3 C px
Vector 83 Occ=0.000000D+00 E= 6.411963D-01
MO Center= 9.9D-01, 8.0D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.768642 3 C s 101 -3.200956 4 C s
43 2.565908 2 C s 188 -2.339145 7 C s
159 1.999660 6 C s 102 1.707398 4 C px
68 -1.466940 3 C s 73 1.423763 3 C px
132 -1.286577 5 C py 74 1.260853 3 C py
Vector 84 Occ=0.000000D+00 E= 6.485341D-01
MO Center= -4.5D-01, 7.3D-01, 6.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.233369 3 C s 188 -14.350481 7 C s
159 13.601157 6 C s 160 -9.437676 6 C px
101 -9.073182 4 C s 189 -8.194822 7 C px
132 -7.056873 5 C py 73 6.800221 3 C px
102 6.565867 4 C px 97 6.325414 4 C s
Vector 85 Occ=0.000000D+00 E= 6.737640D-01
MO Center= 3.2D-01, 6.5D-01, -5.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.325979 4 C s 126 -10.259052 5 C s
159 -9.092707 6 C s 68 -8.935601 3 C s
101 6.376760 4 C s 73 -6.043679 3 C px
103 -5.714508 4 C py 155 5.638327 6 C s
74 5.172171 3 C py 246 -4.982171 10 H s
Vector 86 Occ=0.000000D+00 E= 6.845000D-01
MO Center= 3.5D-01, 8.3D-01, -3.4D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.855712 6 C s 43 9.643070 2 C s
189 6.264942 7 C px 126 -4.607543 5 C s
160 4.044784 6 C px 188 3.799413 7 C s
72 -3.651919 3 C s 155 3.619522 6 C s
161 2.946383 6 C py 190 -2.868111 7 C py
Vector 87 Occ=0.000000D+00 E= 6.932688D-01
MO Center= 5.8D-01, 2.7D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.533501 2 C s 159 -11.589516 6 C s
189 6.352492 7 C px 130 -5.986373 5 C s
101 -5.291963 4 C s 126 -4.485327 5 C s
184 -4.396130 7 C s 103 -4.170711 4 C py
190 -4.047440 7 C py 160 4.018493 6 C px
Vector 88 Occ=0.000000D+00 E= 6.975716D-01
MO Center= 5.0D-01, 2.0D-01, 8.4D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.985582 2 C s 159 -15.273069 6 C s
189 9.903751 7 C px 101 -7.888838 4 C s
130 -7.578996 5 C s 160 7.591381 6 C px
126 -6.166747 5 C s 190 -5.923730 7 C py
161 5.388620 6 C py 188 5.321652 7 C s
Vector 89 Occ=0.000000D+00 E= 7.199881D-01
MO Center= 5.9D-01, 3.4D-01, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.537510 6 C s 188 8.113981 7 C s
101 -6.782715 4 C s 43 -6.740901 2 C s
132 6.432606 5 C py 68 -5.700262 3 C s
130 -5.233304 5 C s 39 5.120380 2 C s
155 -5.075584 6 C s 45 4.697509 2 C py
Vector 90 Occ=0.000000D+00 E= 7.288047D-01
MO Center= 4.3D-01, 7.2D-01, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.291534 6 C s 101 19.053171 4 C s
132 -14.622848 5 C py 72 12.820988 3 C s
160 -9.024422 6 C px 188 -7.981077 7 C s
102 7.804878 4 C px 103 -7.066773 4 C py
68 6.535780 3 C s 45 -6.141981 2 C py
Vector 91 Occ=0.000000D+00 E= 7.312511D-01
MO Center= 1.5D-01, 4.2D-01, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.237115 3 C s 159 23.037481 6 C s
130 -16.805299 5 C s 101 -15.803735 4 C s
73 13.626566 3 C px 102 12.147005 4 C px
188 -10.115347 7 C s 160 -8.925165 6 C px
45 8.869274 2 C py 189 -8.884616 7 C px
Vector 92 Occ=0.000000D+00 E= 7.487727D-01
MO Center= 2.1D-01, 2.0D-01, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.715591 7 C s 43 28.160329 2 C s
130 26.319708 5 C s 101 -22.008010 4 C s
39 -13.664071 2 C s 44 9.910967 2 C px
103 8.372754 4 C py 126 -7.636954 5 C s
131 -7.613530 5 C px 155 7.593815 6 C s
Vector 93 Occ=0.000000D+00 E= 7.704336D-01
MO Center= 1.3D-01, 4.0D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.625192 7 C s 130 -5.037294 5 C s
159 -3.424541 6 C s 101 3.166822 4 C s
189 2.436611 7 C px 97 -2.067919 4 C s
75 -1.778140 3 C pz 103 -1.732308 4 C py
68 1.557855 3 C s 104 1.527852 4 C pz
Vector 94 Occ=0.000000D+00 E= 7.751267D-01
MO Center= 7.7D-01, 3.4D-01, 8.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.569066 7 C s 130 -14.986580 5 C s
43 -7.231067 2 C s 101 6.376653 4 C s
160 5.737332 6 C px 189 5.727145 7 C px
44 -5.177562 2 C px 132 4.457870 5 C py
103 -4.303295 4 C py 161 3.681559 6 C py
Vector 95 Occ=0.000000D+00 E= 7.825147D-01
MO Center= 1.0D+00, 3.4D-01, -2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.255186 5 C s 188 -21.385525 7 C s
159 13.359248 6 C s 97 12.368404 4 C s
189 -9.896948 7 C px 101 -9.046345 4 C s
160 -8.717753 6 C px 126 -7.875733 5 C s
103 7.796555 4 C py 39 6.416872 2 C s
Vector 96 Occ=0.000000D+00 E= 7.861642D-01
MO Center= 4.9D-01, 4.1D-01, -2.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.590088 6 C s 97 5.557577 4 C s
126 -4.760485 5 C s 101 -4.471028 4 C s
102 -3.585561 4 C px 131 3.445528 5 C px
132 3.127246 5 C py 127 3.068478 5 C px
130 2.906341 5 C s 99 -2.737864 4 C py
Vector 97 Occ=0.000000D+00 E= 7.990458D-01
MO Center= 7.1D-01, 8.5D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.168033 2 C s 188 -25.288806 7 C s
130 20.814623 5 C s 101 -18.825487 4 C s
97 13.296459 4 C s 131 -12.292096 5 C px
184 9.808084 7 C s 39 -9.515100 2 C s
74 9.294962 3 C py 155 -8.867590 6 C s
Vector 98 Occ=0.000000D+00 E= 8.081844D-01
MO Center= 9.7D-01, 8.6D-01, -5.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.778855 4 C px 188 -11.231954 7 C s
39 10.944862 2 C s 72 10.569145 3 C s
132 -9.651408 5 C py 43 8.378290 2 C s
160 -7.071580 6 C px 126 6.353458 5 C s
255 -6.121060 11 H s 103 6.039240 4 C py
Vector 99 Occ=0.000000D+00 E= 8.148948D-01
MO Center= 1.2D+00, 6.7D-01, -3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.874583 5 C s 159 -25.966776 6 C s
72 -21.403319 3 C s 43 19.158623 2 C s
73 -15.606674 3 C px 126 -14.217161 5 C s
131 -14.142201 5 C px 68 12.211910 3 C s
45 -11.551152 2 C py 155 11.187084 6 C s
Vector 100 Occ=0.000000D+00 E= 8.191105D-01
MO Center= 4.7D-01, -1.3D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.815499 6 C s 72 12.432566 3 C s
160 -9.454798 6 C px 101 -8.615442 4 C s
73 8.300227 3 C px 188 -7.369161 7 C s
39 -6.403932 2 C s 43 -6.341818 2 C s
102 6.279032 4 C px 130 -5.911116 5 C s
Vector 101 Occ=0.000000D+00 E= 8.271103D-01
MO Center= 8.0D-01, 1.5D-01, -2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.957333 2 C s 159 -14.420941 6 C s
160 13.899396 6 C px 101 -11.559259 4 C s
68 -10.151982 3 C s 184 -8.079614 7 C s
39 7.537417 2 C s 189 7.195204 7 C px
132 6.936488 5 C py 44 6.647375 2 C px
Vector 102 Occ=0.000000D+00 E= 8.310074D-01
MO Center= 1.7D-01, -3.9D-01, 2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.787749 7 C s 101 14.649422 4 C s
159 -9.969234 6 C s 188 7.114740 7 C s
126 6.622073 5 C s 39 -6.545751 2 C s
97 -6.455333 4 C s 103 -5.998720 4 C py
161 -5.737434 6 C py 217 -5.534286 8 O s
Vector 103 Occ=0.000000D+00 E= 8.585681D-01
MO Center= 3.7D-01, 2.7D-01, 4.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.709517 7 C s 155 -5.204460 6 C s
130 3.976468 5 C s 185 2.511131 7 C px
188 -2.426700 7 C s 72 -2.278909 3 C s
43 -2.149365 2 C s 102 -1.998025 4 C px
156 1.891620 6 C px 161 -1.534985 6 C py
Vector 104 Occ=0.000000D+00 E= 8.683138D-01
MO Center= 7.2D-01, 6.0D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.387255 7 C s 155 -5.310732 6 C s
72 -3.902542 3 C s 132 3.717733 5 C py
184 3.035251 7 C s 160 2.906438 6 C px
102 -2.795129 4 C px 130 -2.787167 5 C s
189 2.742353 7 C px 97 2.703396 4 C s
Vector 105 Occ=0.000000D+00 E= 8.796522D-01
MO Center= 4.7D-01, 8.7D-03, -5.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.487822 7 C s 72 -10.576923 3 C s
130 -10.534742 5 C s 43 -9.687052 2 C s
68 9.618467 3 C s 132 9.161123 5 C py
102 -7.941960 4 C px 160 7.601304 6 C px
184 -7.179671 7 C s 101 7.054427 4 C s
Vector 106 Occ=0.000000D+00 E= 8.964551D-01
MO Center= 4.4D-01, 2.3D-01, -1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.197997 7 C s 155 -8.136506 6 C s
72 -7.076776 3 C s 39 5.775119 2 C s
132 5.448777 5 C py 102 -4.459137 4 C px
160 4.427343 6 C px 189 4.010064 7 C px
185 3.234101 7 C px 68 -2.870766 3 C s
Vector 107 Occ=0.000000D+00 E= 9.268929D-01
MO Center= -3.2D-01, 3.3D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.694567 7 C s 130 -8.328408 5 C s
155 -7.699752 6 C s 39 5.583589 2 C s
132 4.308220 5 C py 160 4.142405 6 C px
161 4.156364 6 C py 40 3.610274 2 C px
68 -3.112390 3 C s 72 -3.103510 3 C s
Vector 108 Occ=0.000000D+00 E= 9.373236D-01
MO Center= 9.2D-01, 2.8D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.493522 4 C s 159 -9.710758 6 C s
155 9.476372 6 C s 39 9.258415 2 C s
126 -9.221278 5 C s 72 9.108635 3 C s
68 -8.730599 3 C s 103 -8.565094 4 C py
130 -8.153321 5 C s 184 -7.319023 7 C s
Vector 109 Occ=0.000000D+00 E= 9.508878D-01
MO Center= 6.3D-01, 5.6D-01, -5.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.309932 2 C s 72 -8.796661 3 C s
184 -8.536190 7 C s 159 8.356532 6 C s
101 -7.604229 4 C s 132 7.294289 5 C py
41 6.944840 2 C py 68 -6.959618 3 C s
128 -6.722996 5 C py 156 -6.489321 6 C px
Vector 110 Occ=0.000000D+00 E= 9.572404D-01
MO Center= 3.1D-01, 1.5D-01, 1.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.451228 4 C s 97 -4.438404 4 C s
159 -4.313636 6 C s 68 4.173792 3 C s
126 3.181205 5 C s 132 -3.005660 5 C py
41 -2.952462 2 C py 72 2.902088 3 C s
39 -2.858582 2 C s 130 -2.492864 5 C s
Vector 111 Occ=0.000000D+00 E= 9.982667D-01
MO Center= -1.2D-01, 6.0D-02, 1.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.696861 4 C s 159 -6.642482 6 C s
68 4.172044 3 C s 161 -3.889754 6 C py
43 -3.548263 2 C s 41 -3.472503 2 C py
45 -3.471462 2 C py 155 3.171740 6 C s
186 -2.911139 7 C py 217 -2.884785 8 O s
Vector 112 Occ=0.000000D+00 E= 1.013113D+00
MO Center= 8.8D-02, 4.3D-01, 3.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.375565 4 C s 159 -14.548788 6 C s
39 11.187144 2 C s 73 -9.754816 3 C px
72 -9.632543 3 C s 184 9.408526 7 C s
130 8.162712 5 C s 45 -6.332037 2 C py
102 -6.115623 4 C px 188 5.881442 7 C s
Vector 113 Occ=0.000000D+00 E= 1.040403D+00
MO Center= 1.8D-01, 3.3D-01, -5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.932085 4 C s 43 -2.861028 2 C s
68 -2.828549 3 C s 41 2.178274 2 C py
39 2.149747 2 C s 184 2.088194 7 C s
70 1.540642 3 C py 71 -1.499084 3 C pz
187 -1.399257 7 C pz 42 1.384020 2 C pz
Vector 114 Occ=0.000000D+00 E= 1.069443D+00
MO Center= -4.8D-01, 5.5D-01, 2.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.840658 2 C s 188 8.581634 7 C s
39 7.862878 2 C s 189 7.369255 7 C px
160 6.233458 6 C px 72 -5.919789 3 C s
159 -5.708775 6 C s 69 -5.296345 3 C px
14 -5.062114 1 O s 161 4.991909 6 C py
Vector 115 Occ=0.000000D+00 E= 1.092093D+00
MO Center= -6.1D-02, -4.7D-01, 6.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.914505 5 C s 43 -13.567464 2 C s
185 -13.435759 7 C px 41 13.170504 2 C py
188 12.376194 7 C s 159 9.873549 6 C s
68 -8.267130 3 C s 155 7.929597 6 C s
39 -6.749643 2 C s 156 -5.930298 6 C px
Vector 116 Occ=0.000000D+00 E= 1.112876D+00
MO Center= 1.8D-01, 1.0D-01, -5.6D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.942232 4 C s 43 -8.533860 2 C s
186 -7.419967 7 C py 188 6.511272 7 C s
130 -6.028561 5 C s 217 -5.957439 8 O s
157 4.743948 6 C py 99 4.444930 4 C py
155 3.780648 6 C s 97 -3.656179 4 C s
Vector 117 Occ=0.000000D+00 E= 1.128960D+00
MO Center= -9.5D-02, 2.2D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.055269 2 C s 101 -11.018144 4 C s
40 -9.159739 2 C px 14 -8.787327 1 O s
68 8.621078 3 C s 130 8.339634 5 C s
126 -5.586446 5 C s 103 5.421600 4 C py
72 -5.390156 3 C s 157 5.007317 6 C py
Vector 118 Occ=0.000000D+00 E= 1.147182D+00
MO Center= 8.3D-01, 5.8D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 4.770296 7 C py 130 4.003109 5 C s
97 3.904353 4 C s 101 -3.892913 4 C s
188 -3.880230 7 C s 184 3.802373 7 C s
39 -3.728703 2 C s 41 2.687406 2 C py
43 2.378212 2 C s 159 2.128351 6 C s
Vector 119 Occ=0.000000D+00 E= 1.170482D+00
MO Center= 4.6D-01, 2.5D-01, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.502218 2 C s 97 -5.383435 4 C s
186 -5.066284 7 C py 41 -4.275126 2 C py
184 -4.216606 7 C s 101 3.803364 4 C s
159 -3.813392 6 C s 68 3.129490 3 C s
155 -2.429311 6 C s 99 2.230300 4 C py
Vector 120 Occ=0.000000D+00 E= 1.186802D+00
MO Center= 9.4D-01, 2.2D-01, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.524349 2 C s 101 3.052668 4 C s
159 -2.080698 6 C s 186 -1.798585 7 C py
73 -1.520463 3 C px 72 -1.464854 3 C s
156 1.458191 6 C px 97 -1.424480 4 C s
40 1.272625 2 C px 127 -1.264928 5 C px
Vector 121 Occ=0.000000D+00 E= 1.195992D+00
MO Center= 4.0D-01, 7.0D-01, -7.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.678104 7 C s 72 -4.254620 3 C s
101 3.980178 4 C s 126 3.737722 5 C s
10 3.426297 1 O s 184 3.099484 7 C s
73 -2.745403 3 C px 102 -2.689685 4 C px
43 -2.563274 2 C s 132 2.208230 5 C py
Vector 122 Occ=0.000000D+00 E= 1.214709D+00
MO Center= 2.0D-01, 4.4D-01, -4.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.399858 7 C s 184 4.530249 7 C s
72 -4.168966 3 C s 10 4.103548 1 O s
130 -3.676226 5 C s 14 -3.592276 1 O s
101 3.546921 4 C s 43 -3.312668 2 C s
132 3.217630 5 C py 44 -3.092585 2 C px
Vector 123 Occ=0.000000D+00 E= 1.236636D+00
MO Center= -1.9D+00, -1.8D-02, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.714947 4 C s 126 -8.262090 5 C s
14 8.070060 1 O s 155 7.949800 6 C s
68 -7.062923 3 C s 44 6.752363 2 C px
130 5.516279 5 C s 72 -5.471476 3 C s
184 -4.956730 7 C s 186 -4.726185 7 C py
Vector 124 Occ=0.000000D+00 E= 1.258158D+00
MO Center= 1.4D-01, -6.9D-02, -6.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.715507 7 C s 43 -7.826430 2 C s
97 7.507072 4 C s 155 6.139013 6 C s
159 5.645287 6 C s 72 -5.526159 3 C s
68 -4.879639 3 C s 132 4.672413 5 C py
102 -3.910653 4 C px 126 -3.866913 5 C s
Vector 125 Occ=0.000000D+00 E= 1.270558D+00
MO Center= 4.8D-01, 5.1D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.617860 3 C s 97 -11.900513 4 C s
43 9.408321 2 C s 188 -8.155983 7 C s
130 6.910784 5 C s 126 6.236346 5 C s
39 -5.070620 2 C s 101 -4.799036 4 C s
98 4.378795 4 C px 70 -4.223376 3 C py
Vector 126 Occ=0.000000D+00 E= 1.276274D+00
MO Center= -8.1D-01, -1.0D+00, 2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.576503 6 C s 126 -16.805290 5 C s
39 15.452504 2 C s 97 15.272246 4 C s
68 -14.903564 3 C s 184 -14.049386 7 C s
40 8.634193 2 C px 186 -8.300869 7 C py
127 6.981339 5 C px 99 -6.893730 4 C py
Vector 127 Occ=0.000000D+00 E= 1.281148D+00
MO Center= -3.2D-01, -1.5D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.255925 3 C s 39 -23.668731 2 C s
97 -23.075374 4 C s 126 23.088561 5 C s
155 -22.204391 6 C s 184 18.588558 7 C s
127 -11.626336 5 C px 40 -11.024617 2 C px
70 -10.254534 3 C py 99 9.475994 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295716D+00
MO Center= -3.5D-02, 5.4D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.553374 2 C s 43 -10.823016 2 C s
184 -9.999002 7 C s 188 9.226775 7 C s
101 8.621252 4 C s 155 7.711091 6 C s
130 -6.712321 5 C s 10 -6.339288 1 O s
68 -5.863804 3 C s 97 5.726570 4 C s
Vector 129 Occ=0.000000D+00 E= 1.306200D+00
MO Center= 1.8D-01, -1.4D-01, 2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -23.105274 5 C s 184 -22.999499 7 C s
97 21.194162 4 C s 155 21.179787 6 C s
39 17.142428 2 C s 68 -15.906612 3 C s
127 10.834824 5 C px 130 -10.458939 5 C s
99 -10.273074 4 C py 157 10.070779 6 C py
Vector 130 Occ=0.000000D+00 E= 1.334524D+00
MO Center= -5.9D-01, 3.1D-01, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.350880 3 C s 188 12.041378 7 C s
39 -8.731288 2 C s 126 8.760466 5 C s
72 -8.231610 3 C s 155 -8.072694 6 C s
97 -7.758125 4 C s 160 7.698139 6 C px
70 -6.854259 3 C py 132 6.817715 5 C py
Vector 131 Occ=0.000000D+00 E= 1.347911D+00
MO Center= -4.3D-01, 2.6D-01, 9.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.321069 3 C s 155 -8.860198 6 C s
184 7.870534 7 C s 40 -7.265902 2 C px
10 -5.597630 1 O s 70 -5.017930 3 C py
185 4.726616 7 C px 64 -4.210483 3 C s
156 4.187211 6 C px 44 -4.041660 2 C px
Vector 132 Occ=0.000000D+00 E= 1.358770D+00
MO Center= -7.0D-01, -1.5D+00, 7.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.069080 3 C s 155 -3.080943 6 C s
191 2.768549 7 C pz 43 2.385922 2 C s
101 -2.388417 4 C s 46 -2.239618 2 C pz
216 1.994860 8 O pz 189 1.919183 7 C px
14 -1.888520 1 O s 70 -1.763041 3 C py
Vector 133 Occ=0.000000D+00 E= 1.377034D+00
MO Center= 2.0D-02, 3.6D-01, -3.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.116070 4 C s 184 -11.078454 7 C s
43 7.497895 2 C s 101 -7.444789 4 C s
10 7.005613 1 O s 40 5.904180 2 C px
69 -5.891288 3 C px 155 -4.936386 6 C s
39 -4.412826 2 C s 68 -4.354533 3 C s
Vector 134 Occ=0.000000D+00 E= 1.381569D+00
MO Center= 6.7D-01, 2.0D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.123709 2 C s 126 15.941396 5 C s
159 -11.952765 6 C s 39 -10.009645 2 C s
101 -5.313621 4 C s 160 4.811117 6 C px
189 4.293187 7 C px 127 -4.242720 5 C px
98 -4.086412 4 C px 102 3.735388 4 C px
Vector 135 Occ=0.000000D+00 E= 1.402725D+00
MO Center= 5.3D-01, 1.1D-01, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.859647 6 C s 155 -2.055459 6 C s
43 -1.946580 2 C s 101 -1.874883 4 C s
113 1.592628 4 C dxz 173 1.435909 6 C dyz
171 1.370294 6 C dxz 200 1.376477 7 C dxz
39 -1.274969 2 C s 84 1.233141 3 C dxz
Vector 136 Occ=0.000000D+00 E= 1.421911D+00
MO Center= 2.5D-01, 1.5D-01, 7.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.063953 6 C s 126 6.702958 5 C s
155 -5.837277 6 C s 39 -5.528193 2 C s
130 -5.456068 5 C s 101 -4.907584 4 C s
68 4.838926 3 C s 188 3.804261 7 C s
43 -3.428592 2 C s 186 2.879876 7 C py
Vector 137 Occ=0.000000D+00 E= 1.427723D+00
MO Center= 2.1D-01, -4.6D-02, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.376015 4 C s 101 -7.813240 4 C s
159 6.526523 6 C s 130 -6.157464 5 C s
126 4.185925 5 C s 128 -4.166225 5 C py
184 3.935757 7 C s 10 -3.894765 1 O s
156 -3.727257 6 C px 73 3.598145 3 C px
Vector 138 Occ=0.000000D+00 E= 1.433543D+00
MO Center= -5.3D-01, -1.4D+00, 2.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.760609 6 C s 43 22.245060 2 C s
189 12.252925 7 C px 160 6.030228 6 C px
190 -5.541523 7 C py 45 -5.103475 2 C py
39 -4.976091 2 C s 97 -4.585286 4 C s
126 4.010668 5 C s 72 -3.313632 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440740D+00
MO Center= 1.0D+00, 1.4D-02, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.405531 5 C s 43 -14.403234 2 C s
155 -14.024573 6 C s 97 -12.741196 4 C s
72 10.940004 3 C s 159 10.167057 6 C s
130 -9.396753 5 C s 68 6.814073 3 C s
99 6.464595 4 C py 156 6.430282 6 C px
Vector 140 Occ=0.000000D+00 E= 1.458307D+00
MO Center= 1.2D-01, 1.3D-01, -1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.912568 6 C s 130 2.620592 5 C s
68 -2.317535 3 C s 188 -2.320180 7 C s
159 -1.847560 6 C s 126 -1.703551 5 C s
43 1.578284 2 C s 39 1.547159 2 C s
142 1.531580 5 C dxz 202 1.314419 7 C dyz
Vector 141 Occ=0.000000D+00 E= 1.472649D+00
MO Center= 7.9D-01, 7.7D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.095761 4 C s 68 -10.240189 3 C s
39 10.117208 2 C s 184 -8.181201 7 C s
40 5.656271 2 C px 186 -5.144692 7 C py
101 -3.483887 4 C s 70 3.359765 3 C py
69 -3.278329 3 C px 74 2.986068 3 C py
Vector 142 Occ=0.000000D+00 E= 1.497277D+00
MO Center= 5.7D-01, 6.0D-01, -4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 22.051478 4 C s 126 -18.973326 5 C s
155 17.957524 6 C s 68 -17.096871 3 C s
188 -15.715811 7 C s 69 -14.633434 3 C px
43 13.896931 2 C s 72 13.928015 3 C s
98 -13.920573 4 C px 159 -11.133582 6 C s
Vector 143 Occ=0.000000D+00 E= 1.500524D+00
MO Center= 9.7D-01, 7.3D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.671738 7 C s 68 -6.436712 3 C s
156 5.795483 6 C px 41 5.631723 2 C py
97 -5.423876 4 C s 128 5.248191 5 C py
188 -4.909813 7 C s 126 -3.941409 5 C s
186 3.304357 7 C py 159 -2.941194 6 C s
Vector 144 Occ=0.000000D+00 E= 1.514466D+00
MO Center= 8.4D-01, 3.2D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.278053 2 C s 188 6.262345 7 C s
184 -5.304586 7 C s 43 -4.842275 2 C s
72 -4.658328 3 C s 101 4.263380 4 C s
126 -3.877565 5 C s 186 -3.882824 7 C py
98 3.780907 4 C px 69 3.150810 3 C px
Vector 145 Occ=0.000000D+00 E= 1.518810D+00
MO Center= 6.6D-01, -1.6D-01, -1.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.809961 7 C s 155 15.258123 6 C s
126 -12.957133 5 C s 186 -10.056833 7 C py
159 -9.705867 6 C s 39 8.445447 2 C s
68 8.239776 3 C s 41 -8.113282 2 C py
157 6.779954 6 C py 189 5.521591 7 C px
Vector 146 Occ=0.000000D+00 E= 1.538107D+00
MO Center= 9.1D-01, 5.0D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.355292 3 C s 97 -18.386366 4 C s
126 17.144686 5 C s 39 -12.172677 2 C s
99 10.061567 4 C py 40 -8.211532 2 C px
70 -8.190156 3 C py 213 6.449645 8 O s
127 -6.008547 5 C px 128 6.018716 5 C py
Vector 147 Occ=0.000000D+00 E= 1.545944D+00
MO Center= -1.9D-02, 6.7D-01, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.455043 6 C s 43 -10.130825 2 C s
39 -8.026073 2 C s 185 -5.918285 7 C px
159 5.801626 6 C s 72 -5.530014 3 C s
156 -5.264130 6 C px 102 -5.088914 4 C px
188 4.775384 7 C s 74 -4.400881 3 C py
Vector 148 Occ=0.000000D+00 E= 1.575547D+00
MO Center= 3.7D-01, 5.4D-02, -5.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.681300 2 C s 188 15.129041 7 C s
160 10.255910 6 C px 68 -10.163372 3 C s
130 -7.475161 5 C s 189 6.981004 7 C px
159 -6.739330 6 C s 72 -6.533178 3 C s
10 6.374917 1 O s 40 6.222027 2 C px
Vector 149 Occ=0.000000D+00 E= 1.593704D+00
MO Center= -7.2D-01, 8.7D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.983060 5 C s 155 -9.021365 6 C s
41 6.823697 2 C py 73 -5.595952 3 C px
97 5.477073 4 C s 186 5.403667 7 C py
70 4.385381 3 C py 72 -4.156430 3 C s
101 4.144811 4 C s 184 4.142330 7 C s
Vector 150 Occ=0.000000D+00 E= 1.609114D+00
MO Center= 9.1D-01, -1.3D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.983814 2 C s 186 -14.442471 7 C py
40 12.145306 2 C px 184 -11.332999 7 C s
213 -10.362434 8 O s 68 -9.938229 3 C s
43 -8.931110 2 C s 155 8.835115 6 C s
126 7.082061 5 C s 10 6.447623 1 O s
Vector 151 Occ=0.000000D+00 E= 1.637514D+00
MO Center= 4.5D-01, 3.0D-01, -4.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.520575 2 C s 68 -18.395940 3 C s
184 -17.296050 7 C s 43 -11.790313 2 C s
97 10.818867 4 C s 155 10.525791 6 C s
130 -10.392887 5 C s 188 10.113064 7 C s
131 7.308485 5 C px 101 5.830455 4 C s
Vector 152 Occ=0.000000D+00 E= 1.649034D+00
MO Center= 1.1D-02, 2.2D-01, 3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.777989 2 C s 185 -14.273134 7 C px
188 13.877477 7 C s 155 12.326763 6 C s
184 -11.857686 7 C s 156 -11.157202 6 C px
130 -10.489630 5 C s 41 9.856610 2 C py
101 9.391042 4 C s 70 8.262824 3 C py
Vector 153 Occ=0.000000D+00 E= 1.661158D+00
MO Center= 3.7D-01, 1.9D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.606864 4 C s 155 -6.405097 6 C s
68 -5.907358 3 C s 126 4.839810 5 C s
101 -4.670164 4 C s 72 4.566431 3 C s
159 4.476249 6 C s 39 4.230968 2 C s
184 3.942214 7 C s 102 3.443200 4 C px
Vector 154 Occ=0.000000D+00 E= 1.668433D+00
MO Center= 3.6D-01, 6.1D-01, -8.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.497041 6 C s 155 -12.002881 6 C s
101 -11.316369 4 C s 184 9.090123 7 C s
97 8.623579 4 C s 68 -7.949189 3 C s
72 7.844382 3 C s 188 -7.407750 7 C s
73 7.224299 3 C px 45 6.389669 2 C py
Vector 155 Occ=0.000000D+00 E= 1.701109D+00
MO Center= 9.7D-01, 3.9D-01, -8.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.811232 5 C dxz 115 -2.447964 4 C dyz
173 1.959802 6 C dyz 86 1.592482 3 C dyz
133 1.287648 5 C pz 184 1.256196 7 C s
162 -1.248587 6 C pz 113 -1.212350 4 C dxz
75 1.194975 3 C pz 191 1.200130 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.710015D+00
MO Center= 7.2D-01, 4.6D-03, -8.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.263473 5 C s 43 17.140086 2 C s
159 -9.817313 6 C s 188 -9.561491 7 C s
72 -7.756072 3 C s 131 -7.255796 5 C px
184 6.848134 7 C s 68 6.664613 3 C s
45 -6.047340 2 C py 73 -5.730055 3 C px
Vector 157 Occ=0.000000D+00 E= 1.730476D+00
MO Center= 5.3D-01, -1.0D-01, -5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 30.326755 6 C s 184 -30.136176 7 C s
68 -27.473394 3 C s 126 -26.869582 5 C s
39 26.404726 2 C s 97 22.785223 4 C s
101 -12.146583 4 C s 188 -11.796409 7 C s
130 11.322895 5 C s 185 -11.354889 7 C px
Vector 158 Occ=0.000000D+00 E= 1.817036D+00
MO Center= 1.0D+00, 5.2D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.687533 6 C s 72 5.955438 3 C s
43 -5.332177 2 C s 160 -5.317698 6 C px
73 4.452299 3 C px 131 4.246208 5 C px
45 4.221238 2 C py 130 -3.483892 5 C s
189 -3.262116 7 C px 102 3.149804 4 C px
Vector 159 Occ=0.000000D+00 E= 1.846165D+00
MO Center= -1.7D-01, -1.6D-01, 2.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.876175 2 C s 184 -15.131576 7 C s
126 -10.832668 5 C s 68 -10.614028 3 C s
97 10.623722 4 C s 186 -10.603332 7 C py
155 8.636812 6 C s 188 -8.523982 7 C s
40 7.929490 2 C px 157 7.179518 6 C py
Vector 160 Occ=0.000000D+00 E= 1.896794D+00
MO Center= 6.0D-02, -7.4D-01, -3.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.080957 2 C s 68 -10.019229 3 C s
155 9.030230 6 C s 184 -5.634422 7 C s
213 -5.546326 8 O s 186 -5.472891 7 C py
126 -5.124601 5 C s 40 4.981532 2 C px
97 4.586663 4 C s 101 4.562034 4 C s
Vector 161 Occ=0.000000D+00 E= 1.933068D+00
MO Center= -5.0D-01, -4.5D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.595427 6 C s 43 -3.580068 2 C s
72 3.133851 3 C s 130 -2.508305 5 C s
83 2.442935 3 C dxy 73 2.197890 3 C px
160 -1.831339 6 C px 45 1.804861 2 C py
172 1.762394 6 C dyy 244 1.766171 10 H s
Vector 162 Occ=0.000000D+00 E= 1.951931D+00
MO Center= -3.7D-01, -2.6D-01, 8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.325861 6 C s 39 5.556402 2 C s
68 -5.163069 3 C s 159 -4.421353 6 C s
126 -4.060091 5 C s 184 -3.751591 7 C s
40 3.470462 2 C px 185 -3.279151 7 C px
213 -3.090425 8 O s 186 -3.022656 7 C py
Vector 163 Occ=0.000000D+00 E= 2.032915D+00
MO Center= -6.4D-01, -4.3D-01, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.224500 7 C s 68 -3.734999 3 C s
72 -3.621923 3 C s 132 3.301290 5 C py
160 3.239689 6 C px 130 -3.185490 5 C s
56 2.710398 2 C dyy 82 -2.679577 3 C dxx
97 2.581435 4 C s 161 2.574256 6 C py
Vector 164 Occ=0.000000D+00 E= 2.081558D+00
MO Center= -1.3D+00, -2.0D-01, 1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.405815 2 C s 26 1.697013 1 O dxz
101 -1.703499 4 C s 55 1.618077 2 C dxz
68 1.449738 3 C s 188 -1.438205 7 C s
97 -1.148003 4 C s 41 -1.001947 2 C py
231 0.921231 8 O dyz 141 0.846886 5 C dxy
Vector 165 Occ=0.000000D+00 E= 2.092362D+00
MO Center= 8.3D-01, 7.5D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.341915 3 C s 155 -5.046572 6 C s
39 -4.688535 2 C s 98 4.710037 4 C px
186 4.378262 7 C py 184 4.195585 7 C s
128 -4.155824 5 C py 69 4.101601 3 C px
141 -3.865941 5 C dxy 112 3.713560 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.114777D+00
MO Center= -9.7D-01, -1.9D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.336377 2 C py 130 -3.094833 5 C s
101 -3.021122 4 C s 43 2.878256 2 C s
188 2.661810 7 C s 161 2.054316 6 C py
128 -1.965873 5 C py 57 1.863386 2 C dyz
185 -1.853369 7 C px 69 1.806343 3 C px
Vector 167 Occ=0.000000D+00 E= 2.150140D+00
MO Center= 9.9D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.651453 4 C s 68 -7.392455 3 C s
112 -5.824182 4 C dxy 83 -5.479926 3 C dxy
126 -4.746041 5 C s 141 -3.742663 5 C dxy
69 -3.479907 3 C px 39 3.321883 2 C s
40 3.023101 2 C px 99 -3.002366 4 C py
Vector 168 Occ=0.000000D+00 E= 2.164409D+00
MO Center= 1.5D+00, 1.6D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.020413 5 C s 155 -8.492090 6 C s
97 -7.383874 4 C s 143 5.283330 5 C dyy
130 5.078730 5 C s 157 -4.987130 6 C py
68 4.841778 3 C s 39 -4.358463 2 C s
127 -4.152985 5 C px 99 3.960416 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257525D+00
MO Center= -1.7D-01, -3.4D-01, 1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.122450 4 C s 155 9.192740 6 C s
68 -8.811273 3 C s 43 -8.250423 2 C s
40 7.840490 2 C px 126 -7.772973 5 C s
97 6.948714 4 C s 188 6.730589 7 C s
186 -5.795626 7 C py 39 5.614714 2 C s
Vector 170 Occ=0.000000D+00 E= 2.365695D+00
MO Center= -1.3D-01, 1.9D-01, -3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.043104 11 H s 244 -6.311915 10 H s
114 -5.972424 4 C dyy 112 -5.546349 4 C dxy
83 -5.458277 3 C dxy 97 4.920136 4 C s
85 4.762494 3 C dyy 93 -4.742322 4 C s
68 -3.951983 3 C s 64 3.745652 3 C s
Vector 171 Occ=0.000000D+00 E= 2.371325D+00
MO Center= -3.7D-01, -4.6D-01, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.163131 11 H s 114 -5.556581 4 C dyy
93 -4.730378 4 C s 112 -4.677262 4 C dxy
140 4.439644 5 C dxx 97 4.109701 4 C s
264 -3.794105 12 H s 244 -3.738339 10 H s
126 -3.506390 5 C s 122 3.299822 5 C s
Vector 172 Occ=0.000000D+00 E= 2.393008D+00
MO Center= -2.9D-01, -3.2D-02, -4.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.057427 5 C dxx 264 -7.929803 12 H s
122 7.065017 5 C s 114 -6.226078 4 C dyy
254 6.247467 11 H s 130 6.077310 5 C s
126 -5.785241 5 C s 93 -5.648772 4 C s
172 -5.605662 6 C dyy 274 4.703369 13 H s
Vector 173 Occ=0.000000D+00 E= 2.486056D+00
MO Center= -1.2D+00, 1.5D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.425108 1 O s 101 -8.942415 4 C s
140 8.097432 5 C dxx 43 7.550799 2 C s
264 -7.182713 12 H s 234 -6.992943 9 H s
274 6.286847 13 H s 172 -5.602752 6 C dyy
122 5.555733 5 C s 126 -5.515494 5 C s
Vector 174 Occ=0.000000D+00 E= 2.535827D+00
MO Center= -8.5D-01, 2.5D-02, 7.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.489347 1 O s 126 5.915778 5 C s
140 -5.010135 5 C dxx 264 4.820687 12 H s
155 -3.952951 6 C s 130 3.831627 5 C s
254 -3.830445 11 H s 112 3.696613 4 C dxy
72 -3.331380 3 C s 39 -3.276305 2 C s
Vector 175 Occ=0.000000D+00 E= 2.639659D+00
MO Center= -7.5D-01, 4.3D-01, 7.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.807593 3 C s 83 11.439904 3 C dxy
97 -10.749375 4 C s 126 10.116486 5 C s
39 -10.026928 2 C s 130 -9.974467 5 C s
244 9.900694 10 H s 112 9.144074 4 C dxy
155 -8.524366 6 C s 254 -8.462468 11 H s
Vector 176 Occ=0.000000D+00 E= 2.699480D+00
MO Center= -5.4D-01, -1.2D-01, 5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.306815 6 C dxy 274 7.540720 13 H s
199 6.858531 7 C dxy 10 -6.799879 1 O s
126 -6.588698 5 C s 264 -6.051249 12 H s
140 5.980993 5 C dxx 155 5.748372 6 C s
172 -4.246165 6 C dyy 72 -3.699045 3 C s
Vector 177 Occ=0.000000D+00 E= 2.798838D+00
MO Center= 4.9D-01, 3.8D-01, -5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.205769 5 C s 170 -0.889185 6 C dxy
199 -0.811543 7 C dxy 155 -0.789927 6 C s
10 0.782418 1 O s 67 0.625689 3 C pz
274 -0.614044 13 H s 73 -0.603835 3 C px
125 0.601115 5 C pz 38 0.590421 2 C pz
Vector 178 Occ=0.000000D+00 E= 2.809449D+00
MO Center= -9.6D-01, -8.6D-01, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.038832 2 C s 188 -6.772789 7 C s
155 6.338845 6 C s 159 -5.369883 6 C s
72 4.423299 3 C s 199 4.443004 7 C dxy
126 -4.093540 5 C s 170 4.100724 6 C dxy
68 -3.421639 3 C s 132 -3.366646 5 C py
Vector 179 Occ=0.000000D+00 E= 2.832900D+00
MO Center= -7.2D-01, -1.5D+00, 6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.050594 8 O s 186 7.017146 7 C py
39 -5.735993 2 C s 10 -5.200722 1 O s
215 5.099318 8 O py 40 -4.785775 2 C px
155 -4.772726 6 C s 185 4.548050 7 C px
180 -4.456404 7 C s 201 -4.164735 7 C dyy
Vector 180 Occ=0.000000D+00 E= 2.929536D+00
MO Center= -1.3D+00, 2.8D-02, 6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.590267 6 C s 101 -4.968853 4 C s
188 -4.808660 7 C s 189 -4.351614 7 C px
54 3.068917 2 C dxy 201 2.652254 7 C dyy
213 -2.381372 8 O s 130 2.150514 5 C s
44 2.120430 2 C px 198 -1.837081 7 C dxx
Vector 181 Occ=0.000000D+00 E= 2.977947D+00
MO Center= 1.0D+00, 5.7D-01, -9.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.972284 7 C s 101 1.569998 4 C s
159 -1.228133 6 C s 125 1.133425 5 C pz
189 1.094102 7 C px 130 -0.904091 5 C s
44 -0.884522 2 C px 67 -0.878169 3 C pz
121 -0.842355 5 C pz 68 0.823640 3 C s
Vector 182 Occ=0.000000D+00 E= 2.990491D+00
MO Center= 1.4D+00, 9.5D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.272444 5 C s 254 3.231097 11 H s
264 3.016717 12 H s 101 2.956807 4 C s
213 -2.862857 8 O s 184 2.622655 7 C s
244 2.421335 10 H s 40 -2.168066 2 C px
188 -2.059726 7 C s 10 -1.987110 1 O s
Vector 183 Occ=0.000000D+00 E= 2.994326D+00
MO Center= 1.1D+00, 7.3D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.051607 4 C s 188 1.285197 7 C s
96 1.204027 4 C pz 68 1.033863 3 C s
159 -1.020675 6 C s 92 -0.881023 4 C pz
154 -0.849198 6 C pz 10 -0.822306 1 O s
244 0.824521 10 H s 40 -0.781831 2 C px
Vector 184 Occ=0.000000D+00 E= 3.016358D+00
MO Center= 3.6D-02, 4.6D-02, -1.7D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.266138 2 C pz 154 -0.936438 6 C pz
34 -0.897742 2 C pz 150 0.696167 6 C pz
43 0.649048 2 C s 188 -0.532184 7 C s
67 -0.517332 3 C pz 84 0.470220 3 C dxz
183 0.433495 7 C pz 200 0.421312 7 C dxz
Vector 185 Occ=0.000000D+00 E= 3.080390D+00
MO Center= -1.9D-01, -2.9D-01, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.228156 4 C s 68 1.888511 3 C s
188 1.752537 7 C s 183 1.374894 7 C pz
159 -1.329596 6 C s 244 1.131645 10 H s
44 -1.072387 2 C px 130 -1.068065 5 C s
213 0.982149 8 O s 43 -0.973382 2 C s
Vector 186 Occ=0.000000D+00 E= 3.135331D+00
MO Center= 1.0D+00, 4.9D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.941080 2 C s 186 -3.995596 7 C py
184 -3.751166 7 C s 264 3.629177 12 H s
244 -3.245527 10 H s 127 -2.988334 5 C px
274 2.902796 13 H s 130 2.879307 5 C s
40 2.864569 2 C px 254 -2.827149 11 H s
Vector 187 Occ=0.000000D+00 E= 3.162014D+00
MO Center= 2.9D-01, 2.3D-01, -3.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.433140 2 C s 159 -6.477286 6 C s
189 3.955049 7 C px 160 3.256428 6 C px
155 2.771307 6 C s 190 -2.295406 7 C py
188 1.884520 7 C s 45 -1.608778 2 C py
186 -1.577915 7 C py 184 -1.536932 7 C s
Vector 188 Occ=0.000000D+00 E= 3.199198D+00
MO Center= 1.1D+00, 4.5D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.936183 3 C s 155 5.795099 6 C s
70 -3.853087 3 C py 274 3.793641 13 H s
244 3.770515 10 H s 157 3.690294 6 C py
97 -3.010769 4 C s 254 -2.887184 11 H s
39 -2.791628 2 C s 127 2.697592 5 C px
Vector 189 Occ=0.000000D+00 E= 3.268565D+00
MO Center= 5.8D-01, 3.5D-01, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.279510 2 C s 109 0.789841 4 C dyz
80 0.747895 3 C dyz 183 0.709011 7 C pz
136 0.647970 5 C dxz 159 -0.608698 6 C s
165 0.557224 6 C dxz 49 -0.545451 2 C dxz
101 -0.521407 4 C s 57 0.476093 2 C dyz
Vector 190 Occ=0.000000D+00 E= 3.270384D+00
MO Center= 6.4D-01, 4.1D-01, -6.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.731820 2 C s 159 -1.490116 6 C s
39 1.385510 2 C s 14 -1.016652 1 O s
126 0.959043 5 C s 155 -0.950061 6 C s
189 0.916337 7 C px 107 -0.809874 4 C dxz
78 0.795367 3 C dxz 138 -0.744094 5 C dyz
Vector 191 Occ=0.000000D+00 E= 3.298686D+00
MO Center= 6.5D-01, 3.6D-01, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.917707 5 C pz 38 0.881087 2 C pz
67 -0.880116 3 C pz 154 0.873330 6 C pz
96 0.843358 4 C pz 115 -0.800051 4 C dyz
202 -0.768358 7 C dyz 173 0.738175 6 C dyz
55 0.703009 2 C dxz 142 0.693713 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.329501D+00
MO Center= -3.8D-01, 6.9D-02, 4.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.946867 1 O s 43 4.525239 2 C s
159 -4.435032 6 C s 213 4.147259 8 O s
14 -2.750046 1 O s 68 -2.487172 3 C s
27 -1.689638 1 O dyy 130 1.689255 5 C s
29 -1.619620 1 O dzz 45 -1.554519 2 C py
Vector 193 Occ=0.000000D+00 E= 3.407002D+00
MO Center= 5.1D-01, 2.7D-01, -5.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.373686 4 C s 10 -1.958866 1 O s
101 -1.784586 4 C s 184 1.788806 7 C s
159 1.721986 6 C s 155 1.244836 6 C s
213 -1.140687 8 O s 132 1.109044 5 C py
72 -1.093792 3 C s 130 -1.032762 5 C s
Vector 194 Occ=0.000000D+00 E= 3.423058D+00
MO Center= 1.6D-01, 1.6D-01, -1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.869273 1 O s 213 4.730999 8 O s
43 4.031225 2 C s 126 3.619598 5 C s
159 -2.729483 6 C s 14 -2.267352 1 O s
157 -2.240544 6 C py 186 2.032281 7 C py
155 -1.866871 6 C s 189 1.831039 7 C px
Vector 195 Occ=0.000000D+00 E= 3.477049D+00
MO Center= 6.4D-01, 1.9D-01, -7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.782069 7 C s 213 3.721672 8 O s
43 3.697392 2 C s 68 -3.373554 3 C s
186 2.448640 7 C py 155 -2.239204 6 C s
160 2.093704 6 C px 157 -2.069676 6 C py
70 1.860502 3 C py 159 -1.730181 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482077D+00
MO Center= 8.1D-01, 4.9D-01, -7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.554446 3 C s 126 2.619784 5 C s
43 -2.304436 2 C s 39 -2.208535 2 C s
155 -1.869179 6 C s 188 1.722633 7 C s
70 -1.500670 3 C py 97 -1.343369 4 C s
130 -1.348408 5 C s 213 1.274577 8 O s
Vector 197 Occ=0.000000D+00 E= 3.489153D+00
MO Center= 2.3D-02, -3.4D-01, 9.3D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.753028 8 O s 155 10.514198 6 C s
68 -9.293661 3 C s 39 8.819363 2 C s
43 8.280349 2 C s 126 -8.252939 5 C s
188 -8.030578 7 C s 186 -6.462173 7 C py
184 -6.215350 7 C s 40 5.236112 2 C px
Vector 198 Occ=0.000000D+00 E= 3.495970D+00
MO Center= 6.5D-01, 5.4D-01, -6.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.722365 6 C s 126 -2.495986 5 C s
213 -2.438985 8 O s 39 2.286725 2 C s
68 -1.844402 3 C s 186 -1.395462 7 C py
188 -1.361035 7 C s 184 -1.279811 7 C s
157 1.166822 6 C py 40 0.913149 2 C px
Vector 199 Occ=0.000000D+00 E= 3.500204D+00
MO Center= 8.2D-02, 9.4D-02, -6.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.420217 1 O s 184 -7.120183 7 C s
43 6.724390 2 C s 97 6.322618 4 C s
213 -5.746110 8 O s 68 -5.144976 3 C s
40 5.105074 2 C px 155 4.833879 6 C s
159 -4.170583 6 C s 186 -3.584354 7 C py
Vector 200 Occ=0.000000D+00 E= 3.535955D+00
MO Center= 4.1D-01, -5.8D-02, -4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.187855 2 C s 126 -2.998153 5 C s
213 -1.692835 8 O s 159 1.534449 6 C s
155 -1.401273 6 C s 186 -1.195335 7 C py
43 -1.188744 2 C s 68 1.171063 3 C s
264 1.163183 12 H s 98 1.102132 4 C px
Vector 201 Occ=0.000000D+00 E= 3.560163D+00
MO Center= 1.6D-01, 3.0D-01, -3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.295568 2 C s 126 -5.446438 5 C s
213 -5.329874 8 O s 10 4.827740 1 O s
40 4.403712 2 C px 97 4.080985 4 C s
184 -3.950216 7 C s 186 -3.846963 7 C py
70 3.515389 3 C py 43 2.998301 2 C s
Vector 202 Occ=0.000000D+00 E= 3.564292D+00
MO Center= 9.6D-01, 6.2D-01, -9.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.663213 6 C s 101 -2.599135 4 C s
155 -2.376326 6 C s 186 2.245138 7 C py
68 2.063354 3 C s 132 1.815848 5 C py
213 1.798160 8 O s 39 -1.735299 2 C s
40 -1.711973 2 C px 184 1.597143 7 C s
Vector 203 Occ=0.000000D+00 E= 3.572841D+00
MO Center= 6.4D-01, 7.8D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.216586 3 C s 130 4.403815 5 C s
103 4.306657 4 C py 101 -4.033958 4 C s
184 -3.356763 7 C s 188 -3.074269 7 C s
159 2.995045 6 C s 41 -2.954713 2 C py
70 -2.896549 3 C py 99 2.717250 4 C py
Vector 204 Occ=0.000000D+00 E= 3.578396D+00
MO Center= 2.5D-01, 7.1D-02, -1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.562227 4 C s 43 2.326946 2 C s
101 -2.187230 4 C s 155 -1.674876 6 C s
10 1.665612 1 O s 39 1.310384 2 C s
132 1.195756 5 C py 69 -1.176408 3 C px
130 1.144570 5 C s 70 1.132140 3 C py
Vector 205 Occ=0.000000D+00 E= 3.588595D+00
MO Center= 1.0D+00, -5.5D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.246676 2 C s 159 -5.478381 6 C s
155 -5.351754 6 C s 160 4.409682 6 C px
72 -4.050202 3 C s 130 3.991830 5 C s
131 -3.627699 5 C px 126 3.510974 5 C s
157 -3.513824 6 C py 213 3.481604 8 O s
Vector 206 Occ=0.000000D+00 E= 3.670555D+00
MO Center= 4.6D-01, 2.5D-01, -4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.916119 3 C s 213 -3.658287 8 O s
186 -3.486343 7 C py 68 -3.344707 3 C s
132 -3.216316 5 C py 40 3.149610 2 C px
188 -3.046754 7 C s 39 2.710228 2 C s
184 2.439984 7 C s 185 -2.370084 7 C px
Vector 207 Occ=0.000000D+00 E= 3.683220D+00
MO Center= 6.7D-01, 1.7D-01, -6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.152608 6 C s 43 -4.647534 2 C s
40 -3.505407 2 C px 101 -2.539115 4 C s
45 2.405901 2 C py 186 2.410856 7 C py
130 -2.224914 5 C s 155 -2.090895 6 C s
127 2.016302 5 C px 184 1.983265 7 C s
Vector 208 Occ=0.000000D+00 E= 3.707491D+00
MO Center= 1.1D-01, 2.9D-01, -2.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.005207 4 C s 126 -4.677463 5 C s
159 4.524597 6 C s 68 -4.402587 3 C s
184 -4.364895 7 C s 155 3.690199 6 C s
72 3.518489 3 C s 101 -3.264361 4 C s
130 -3.203035 5 C s 127 2.442113 5 C px
Vector 209 Occ=0.000000D+00 E= 3.722766D+00
MO Center= 6.6D-01, -1.6D-02, -5.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.041074 4 C s 184 -1.484312 7 C s
68 -1.404586 3 C s 159 1.346443 6 C s
126 -1.289115 5 C s 101 -1.253340 4 C s
200 1.228912 7 C dxz 194 -1.165788 7 C dxz
130 -1.105464 5 C s 155 1.080112 6 C s
Vector 210 Occ=0.000000D+00 E= 3.740066D+00
MO Center= 8.2D-01, 4.0D-01, -7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.185430 4 C s 55 1.101979 2 C dxz
173 -0.970531 6 C dyz 142 -0.954113 5 C dxz
49 -0.937731 2 C dxz 167 0.873318 6 C dyz
68 -0.814589 3 C s 136 0.810216 5 C dxz
129 0.785336 5 C pz 126 -0.766231 5 C s
Vector 211 Occ=0.000000D+00 E= 3.752514D+00
MO Center= 3.9D-02, 1.4D-01, -1.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.912997 7 C s 97 -6.129179 4 C s
155 -4.616740 6 C s 126 4.497807 5 C s
101 4.054872 4 C s 68 3.862516 3 C s
274 -3.374111 13 H s 130 3.318059 5 C s
72 -3.239551 3 C s 159 -2.731077 6 C s
Vector 212 Occ=0.000000D+00 E= 3.754485D+00
MO Center= 4.5D-01, 3.1D-01, -5.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.436253 2 C s 244 -2.381522 10 H s
274 -1.876944 13 H s 83 -1.796009 3 C dxy
153 -1.449169 6 C py 68 -1.411914 3 C s
64 1.363030 3 C s 66 1.341980 3 C py
101 1.310964 4 C s 151 1.231065 6 C s
Vector 213 Occ=0.000000D+00 E= 3.768140D+00
MO Center= 4.4D-01, 1.6D-01, -3.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.293276 7 C s 39 -2.574756 2 C s
97 -2.496251 4 C s 68 2.395792 3 C s
10 1.793714 1 O s 101 1.771307 4 C s
186 1.698026 7 C py 130 1.635498 5 C s
72 -1.552334 3 C s 264 1.555359 12 H s
Vector 214 Occ=0.000000D+00 E= 3.802582D+00
MO Center= 4.4D-01, 4.6D-01, -4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.214932 5 C s 97 13.707322 4 C s
155 9.306763 6 C s 68 -7.590487 3 C s
99 -5.817557 4 C py 127 5.648477 5 C px
184 -5.373689 7 C s 39 4.669878 2 C s
157 4.264016 6 C py 69 -4.116069 3 C px
Vector 215 Occ=0.000000D+00 E= 3.862106D+00
MO Center= 5.5D-01, 5.2D-02, -7.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.700093 6 C s 184 -7.666225 7 C s
39 5.846146 2 C s 126 -4.300600 5 C s
185 -4.271557 7 C px 254 4.085590 11 H s
130 -3.843301 5 C s 68 -3.693266 3 C s
156 -3.566040 6 C px 244 -3.218954 10 H s
Vector 216 Occ=0.000000D+00 E= 3.868993D+00
MO Center= 5.2D-01, 2.5D-01, -4.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.742036 2 C dxz 202 -1.644389 7 C dyz
155 1.608924 6 C s 142 1.515954 5 C dxz
86 1.433218 3 C dyz 115 -1.419690 4 C dyz
173 1.299321 6 C dyz 185 -1.224868 7 C px
184 -1.197021 7 C s 43 -1.091597 2 C s
Vector 217 Occ=0.000000D+00 E= 3.879695D+00
MO Center= 4.6D-01, 3.3D-01, -6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.682284 3 C s 39 -9.189037 2 C s
97 -8.734327 4 C s 126 5.850315 5 C s
188 -4.985547 7 C s 155 -4.757607 6 C s
184 4.452084 7 C s 122 -3.723695 5 C s
70 -3.703442 3 C py 130 3.705043 5 C s
Vector 218 Occ=0.000000D+00 E= 3.891837D+00
MO Center= 3.0D-01, 5.7D-01, -6.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.271000 5 C s 184 4.008250 7 C s
39 -3.632900 2 C s 186 3.430761 7 C py
40 -2.890387 2 C px 155 -2.871657 6 C s
97 -2.684078 4 C s 99 2.411853 4 C py
43 2.110666 2 C s 41 2.062156 2 C py
Vector 219 Occ=0.000000D+00 E= 3.917650D+00
MO Center= 5.1D-01, 4.2D-01, -5.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.057167 3 C s 126 5.768454 5 C s
155 -5.510642 6 C s 97 -5.163127 4 C s
184 4.789470 7 C s 39 -4.588891 2 C s
188 4.492139 7 C s 70 -3.805582 3 C py
160 3.540984 6 C px 93 3.391593 4 C s
Vector 220 Occ=0.000000D+00 E= 3.928109D+00
MO Center= 3.6D-01, 3.1D-01, -3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.558035 7 C s 39 4.184244 2 C s
186 -3.234505 7 C py 112 -2.608051 4 C dxy
72 -2.569208 3 C s 40 2.456213 2 C px
68 -2.443104 3 C s 160 2.420564 6 C px
132 2.345508 5 C py 54 -2.321337 2 C dxy
Vector 221 Occ=0.000000D+00 E= 3.986488D+00
MO Center= -1.7D+00, 8.5D-01, 3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.472206 2 C s 184 -6.106866 7 C s
155 5.662878 6 C s 68 -5.583869 3 C s
97 4.513478 4 C s 126 -4.263654 5 C s
40 3.708386 2 C px 186 -3.153871 7 C py
43 -2.758029 2 C s 101 2.657509 4 C s
Vector 222 Occ=0.000000D+00 E= 4.030188D+00
MO Center= 5.8D-01, 3.4D-01, -6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -16.990749 7 C s 39 16.173198 2 C s
97 12.474539 4 C s 68 -12.263681 3 C s
155 12.262324 6 C s 126 -11.428024 5 C s
112 8.617790 4 C dxy 186 -7.364124 7 C py
170 -7.096909 6 C dxy 40 6.974930 2 C px
Vector 223 Occ=0.000000D+00 E= 4.056258D+00
MO Center= 4.7D-01, 3.3D-01, -5.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.553424 7 C s 72 5.334141 3 C s
132 -4.383405 5 C py 159 -4.396944 6 C s
43 3.853429 2 C s 54 -3.725352 2 C dxy
102 3.671138 4 C px 141 -3.278877 5 C dxy
128 2.706627 5 C py 160 -2.550846 6 C px
Vector 224 Occ=0.000000D+00 E= 4.097284D+00
MO Center= 1.1D+00, 1.3D+00, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.710147 6 C s 249 -0.652484 10 H pz
269 -0.599934 12 H pz 259 -0.590249 11 H pz
85 -0.559676 3 C dyy 114 0.544645 4 C dyy
244 0.534938 10 H s 252 0.515241 10 H pz
199 -0.497895 7 C dxy 86 -0.483318 3 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138145D+00
MO Center= 9.5D-01, 1.1D+00, -9.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.059708 5 C s 43 0.812722 2 C s
188 -0.815271 7 C s 249 0.768990 10 H pz
142 -0.725617 5 C dxz 269 -0.718099 12 H pz
136 0.682107 5 C dxz 252 -0.674429 10 H pz
272 0.626548 12 H pz 86 0.594723 3 C dyz
Vector 226 Occ=0.000000D+00 E= 4.163287D+00
MO Center= 1.5D+00, 9.9D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.861681 11 H pz 115 0.802557 4 C dyz
262 -0.801451 11 H pz 43 -0.774686 2 C s
109 -0.717667 4 C dyz 279 -0.631663 13 H pz
173 0.576482 6 C dyz 167 -0.569291 6 C dyz
282 0.559992 13 H pz 130 -0.449424 5 C s
Vector 227 Occ=0.000000D+00 E= 4.184166D+00
MO Center= -5.5D-01, 4.7D-01, 2.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.383235 2 C s 68 6.295427 3 C s
130 6.078791 5 C s 155 -5.041707 6 C s
97 -4.520508 4 C s 126 4.433695 5 C s
39 -3.804317 2 C s 188 -3.785844 7 C s
101 -3.352969 4 C s 159 -3.253692 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189819D+00
MO Center= 1.8D+00, -2.3D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.610955 3 C s 155 -1.408755 6 C s
126 1.364707 5 C s 97 -1.290550 4 C s
39 -1.214741 2 C s 43 1.041041 2 C s
184 0.931154 7 C s 130 0.923183 5 C s
279 0.815769 13 H pz 282 -0.757555 13 H pz
Vector 229 Occ=0.000000D+00 E= 4.212043D+00
MO Center= 1.3D-01, 1.9D-01, -4.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.211166 2 C s 126 -11.717856 5 C s
68 -10.987702 3 C s 155 10.351689 6 C s
97 9.755845 4 C s 184 -9.603986 7 C s
159 -5.253260 6 C s 70 4.429041 3 C py
40 4.223561 2 C px 43 4.236328 2 C s
Vector 230 Occ=0.000000D+00 E= 4.244726D+00
MO Center= 3.3D-01, 7.8D-01, -6.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.104131 4 C s 254 4.981363 11 H s
184 -4.479972 7 C s 112 -4.057371 4 C dxy
68 -3.982995 3 C s 93 -3.890031 4 C s
114 -3.707573 4 C dyy 101 -2.667149 4 C s
39 2.469626 2 C s 244 -2.427653 10 H s
Vector 231 Occ=0.000000D+00 E= 4.265218D+00
MO Center= 6.7D-01, 4.2D-01, -8.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -3.363052 12 H s 97 3.127885 4 C s
140 3.089393 5 C dxx 126 -2.965490 5 C s
254 2.881278 11 H s 274 -2.848085 13 H s
114 -2.672932 4 C dyy 244 2.653691 10 H s
151 2.194823 6 C s 122 2.166656 5 C s
Vector 232 Occ=0.000000D+00 E= 4.284169D+00
MO Center= 7.0D-01, 5.6D-01, -9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.560451 6 C s 126 8.460366 5 C s
184 7.435866 7 C s 97 -5.214983 4 C s
39 -5.142862 2 C s 274 -4.878341 13 H s
188 4.747819 7 C s 140 -4.634095 5 C dxx
264 4.589511 12 H s 122 -4.394196 5 C s
Vector 233 Occ=0.000000D+00 E= 4.320376D+00
MO Center= 1.6D-01, 2.0D-01, -2.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.166621 4 C s 68 5.002061 3 C s
170 3.802334 6 C dxy 184 3.380338 7 C s
159 -3.109872 6 C s 39 -2.693937 2 C s
101 2.667165 4 C s 199 2.559115 7 C dxy
126 2.405437 5 C s 244 2.412218 10 H s
Vector 234 Occ=0.000000D+00 E= 4.371606D+00
MO Center= 7.4D-01, 6.8D-01, -8.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.672689 4 C s 68 -6.853207 3 C s
101 -5.213980 4 C s 43 5.105074 2 C s
64 4.192860 3 C s 155 3.931918 6 C s
126 -3.877828 5 C s 93 -3.842544 4 C s
184 -3.778855 7 C s 82 3.377431 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.402752D+00
MO Center= -2.3D-01, 7.1D-01, -3.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.526605 5 C s 68 8.425585 3 C s
39 -6.261286 2 C s 155 -6.256089 6 C s
97 -6.050349 4 C s 130 -4.180503 5 C s
93 3.377657 4 C s 188 2.944581 7 C s
122 -2.900059 5 C s 41 -2.797873 2 C py
Vector 236 Occ=0.000000D+00 E= 4.417552D+00
MO Center= 3.8D-02, 8.0D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.448443 4 C s 72 -3.291153 3 C s
99 -3.083014 4 C py 128 -3.072693 5 C py
73 -2.579364 3 C px 130 2.409176 5 C s
93 -2.315187 4 C s 70 2.297625 3 C py
126 -2.086951 5 C s 254 2.069074 11 H s
Vector 237 Occ=0.000000D+00 E= 4.428819D+00
MO Center= 1.0D+00, 1.3D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.640752 3 C px 126 -3.634996 5 C s
128 -3.609321 5 C py 98 3.567682 4 C px
184 3.554035 7 C s 39 -3.289533 2 C s
101 -3.251700 4 C s 68 3.235073 3 C s
143 3.116186 5 C dyy 40 -3.018059 2 C px
Vector 238 Occ=0.000000D+00 E= 4.510179D+00
MO Center= 4.9D-01, 3.8D-01, -4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.401657 2 C s 159 -7.130491 6 C s
155 5.731319 6 C s 39 -5.507196 2 C s
188 -5.442911 7 C s 126 -4.886303 5 C s
130 4.669521 5 C s 170 -4.452004 6 C dxy
128 4.369326 5 C py 41 -4.311229 2 C py
Vector 239 Occ=0.000000D+00 E= 4.533219D+00
MO Center= 8.5D-01, 5.5D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.165060 3 C s 128 4.560186 5 C py
41 -4.530705 2 C py 98 -4.302903 4 C px
274 4.262482 13 H s 130 -4.181273 5 C s
185 4.113229 7 C px 83 3.982654 3 C dxy
69 -3.916216 3 C px 264 -3.900290 12 H s
Vector 240 Occ=0.000000D+00 E= 4.575637D+00
MO Center= 4.5D-01, 3.0D-02, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.030080 11 H s 112 -5.325547 4 C dxy
114 -5.141870 4 C dyy 264 -4.181868 12 H s
140 4.103900 5 C dxx 244 -4.017193 10 H s
83 -3.946738 3 C dxy 184 -3.825832 7 C s
85 3.304652 3 C dyy 101 3.254004 4 C s
Vector 241 Occ=0.000000D+00 E= 4.727038D+00
MO Center= 3.5D-01, 2.5D-01, -3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.790600 7 C s 39 7.699473 2 C s
56 -7.100039 2 C dyy 93 -6.276415 4 C s
122 6.263452 5 C s 199 -6.021703 7 C dxy
64 5.898455 3 C s 151 -5.625652 6 C s
68 -5.545819 3 C s 126 -5.547883 5 C s
Vector 242 Occ=0.000000D+00 E= 4.837369D+00
MO Center= 1.4D+00, 4.9D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.792310 5 C s 244 2.655918 10 H s
97 2.628770 4 C s 159 2.369139 6 C s
264 -2.370982 12 H s 83 2.153800 3 C dxy
188 -2.058284 7 C s 39 -1.920725 2 C s
160 -1.901380 6 C px 68 -1.752292 3 C s
Vector 243 Occ=0.000000D+00 E= 4.882301D+00
MO Center= 4.2D-01, 8.0D-01, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.472843 3 C s 188 -4.631825 7 C s
155 -4.410815 6 C s 130 4.115532 5 C s
43 3.804716 2 C s 170 3.653469 6 C dxy
83 -3.240971 3 C dxy 40 -2.402941 2 C px
274 2.244703 13 H s 101 -2.195352 4 C s
Vector 244 Occ=0.000000D+00 E= 5.067188D+00
MO Center= 9.1D-01, -1.9D-01, -9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.894154 6 C dxy 39 -2.159139 2 C s
274 2.026718 13 H s 264 -1.986377 12 H s
101 -1.878708 4 C s 130 -1.770961 5 C s
35 1.696876 2 C s 199 1.662929 7 C dxy
254 -1.666973 11 H s 85 -1.528333 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.200698D+00
MO Center= -1.6D+00, 1.7D-01, 1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.441464 2 C s 188 -2.970633 7 C s
159 -2.411160 6 C s 72 1.461077 3 C s
130 1.459005 5 C s 9 1.321504 1 O pz
102 1.257504 4 C px 74 1.208415 3 C py
132 -1.153877 5 C py 5 -1.060904 1 O pz
Vector 246 Occ=0.000000D+00 E= 5.236504D+00
MO Center= 8.4D-02, 4.7D-01, -6.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.397886 2 C s 159 -4.331980 6 C s
189 2.082289 7 C px 54 -1.836964 2 C dxy
37 -1.670715 2 C py 66 -1.499697 3 C py
68 1.274921 3 C s 41 -1.258081 2 C py
190 -1.250092 7 C py 95 -1.200139 4 C py
Vector 247 Occ=0.000000D+00 E= 5.258006D+00
MO Center= 1.0D+00, 9.6D-01, -9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.006795 5 C s 73 -1.685656 3 C px
161 -1.589834 6 C py 65 1.458234 3 C px
83 -1.430453 3 C dxy 131 -1.403365 5 C px
94 1.387889 4 C px 112 -1.288757 4 C dxy
64 1.202677 3 C s 74 1.170040 3 C py
Vector 248 Occ=0.000000D+00 E= 5.315729D+00
MO Center= -8.7D-01, -1.9D+00, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.526999 8 O pz 191 -1.369337 7 C pz
208 -1.219380 8 O pz 46 1.084945 2 C pz
216 -1.050548 8 O pz 220 0.709293 8 O pz
162 0.666057 6 C pz 75 -0.530343 3 C pz
9 -0.465518 1 O pz 159 -0.424809 6 C s
Vector 249 Occ=0.000000D+00 E= 5.362048D+00
MO Center= 1.1D+00, 6.2D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.252438 2 C s 114 -3.855832 4 C dyy
159 -3.740738 6 C s 140 3.359278 5 C dxx
254 2.994698 11 H s 83 -2.633325 3 C dxy
85 2.526843 3 C dyy 170 2.495177 6 C dxy
264 -2.376012 12 H s 112 -2.275833 4 C dxy
Vector 250 Occ=0.000000D+00 E= 5.385901D+00
MO Center= 1.1D+00, 1.1D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -3.947685 5 C dxx 112 3.758473 4 C dxy
264 3.208157 12 H s 254 -2.892479 11 H s
43 2.818971 2 C s 172 2.815326 6 C dyy
159 -2.582729 6 C s 122 -2.101471 5 C s
141 -2.059762 5 C dxy 151 2.003963 6 C s
Vector 251 Occ=0.000000D+00 E= 5.643732D+00
MO Center= -5.1D-01, -1.5D+00, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.481256 7 C s 43 4.126935 2 C s
185 -3.835155 7 C px 159 -3.675790 6 C s
41 3.611963 2 C py 189 3.487620 7 C px
72 -3.311272 3 C s 160 3.263587 6 C px
156 -3.214824 6 C px 54 2.343364 2 C dxy
Vector 252 Occ=0.000000D+00 E= 5.897805D+00
MO Center= -1.9D+00, 3.2D-01, 1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.049132 7 C s 186 3.172998 7 C py
40 -3.045949 2 C px 155 -2.769917 6 C s
188 -2.754042 7 C s 68 2.668832 3 C s
39 -2.547415 2 C s 83 -2.377704 3 C dxy
69 2.238229 3 C px 130 2.248117 5 C s
Vector 253 Occ=0.000000D+00 E= 6.249246D+00
MO Center= -1.9D+00, 1.8D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.212238 3 C s 83 -2.034582 3 C dxy
72 -1.958340 3 C s 56 1.761548 2 C dyy
159 -1.726544 6 C s 188 1.556098 7 C s
97 -1.506620 4 C s 7 1.481295 1 O px
101 1.379082 4 C s 8 -1.326838 1 O py
Vector 254 Occ=0.000000D+00 E= 6.532877D+00
MO Center= -7.5D-01, -1.6D+00, 7.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.686825 3 C s 199 -4.498796 7 C dxy
39 4.406718 2 C s 101 4.064912 4 C s
155 3.967268 6 C s 43 -3.762318 2 C s
40 3.367680 2 C px 184 -3.347415 7 C s
170 -2.970092 6 C dxy 126 -2.878507 5 C s
Vector 255 Occ=0.000000D+00 E= 7.047626D+00
MO Center= -9.4D-01, -1.8D+00, 8.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.553410 8 O dxz 225 -0.881146 8 O dyz
229 -0.802331 8 O dxz 22 0.598225 1 O dyz
231 0.454831 8 O dyz 200 0.432177 7 C dxz
188 0.372315 7 C s 28 -0.346212 1 O dyz
10 0.313897 1 O s 83 -0.295296 3 C dxy
Vector 256 Occ=0.000000D+00 E= 7.085225D+00
MO Center= -2.0D+00, -8.7D-02, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.578229 1 O dyz 28 -0.973118 1 O dyz
41 0.737128 2 C py 43 0.664816 2 C s
83 -0.662810 3 C dxy 130 -0.627529 5 C s
185 -0.597247 7 C px 101 -0.593011 4 C s
68 -0.563018 3 C s 56 0.559656 2 C dyy
Vector 257 Occ=0.000000D+00 E= 7.104304D+00
MO Center= -2.1D+00, 6.0D-02, 2.3D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.823869 1 O dxz 26 -1.167843 1 O dxz
43 -1.019651 2 C s 159 0.574150 6 C s
55 -0.555857 2 C dxz 223 0.437388 8 O dxz
188 0.405441 7 C s 22 -0.386899 1 O dyz
184 0.386323 7 C s 101 0.357973 4 C s
Vector 258 Occ=0.000000D+00 E= 7.143899D+00
MO Center= -7.9D-01, -2.0D+00, 7.4D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.385091 7 C dxy 170 1.909743 6 C dxy
56 1.536128 2 C dyy 68 -1.309711 3 C s
83 -1.268680 3 C dxy 126 -1.175788 5 C s
130 1.161595 5 C s 198 -1.128979 7 C dxx
112 -1.111026 4 C dxy 41 0.965575 2 C py
Vector 259 Occ=0.000000D+00 E= 7.296103D+00
MO Center= -8.8D-01, -1.9D+00, 8.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.682696 8 O dyz 231 -1.217466 8 O dyz
223 0.935068 8 O dxz 202 -0.852894 7 C dyz
229 -0.675536 8 O dxz 55 0.546640 2 C dxz
20 -0.535747 1 O dxz 200 -0.489815 7 C dxz
216 -0.475064 8 O pz 26 0.428723 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.379434D+00
MO Center= -2.0D+00, -1.3D-01, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.105684 1 O s 184 -1.765512 7 C s
54 1.683175 2 C dxy 12 1.543621 1 O py
188 1.490021 7 C s 234 -1.347258 9 H s
101 -1.317214 4 C s 19 -1.300852 1 O dxy
25 1.150896 1 O dxy 132 1.044434 5 C py
Vector 261 Occ=0.000000D+00 E= 7.502742D+00
MO Center= -1.8D+00, -3.7D-01, 1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.416075 1 O s 40 2.063848 2 C px
35 -2.053509 2 C s 68 -2.004753 3 C s
53 -1.758505 2 C dxx 11 1.678768 1 O px
244 -1.539180 10 H s 85 1.436149 3 C dyy
64 1.382199 3 C s 184 -1.370558 7 C s
Vector 262 Occ=0.000000D+00 E= 7.564272D+00
MO Center= -1.2D+00, -1.5D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.488800 6 C s 54 2.321230 2 C dxy
43 -1.727660 2 C s 201 1.608313 7 C dyy
39 1.269524 2 C s 155 -1.162227 6 C s
198 -1.148434 7 C dxx 222 1.113895 8 O dxy
199 -1.097379 7 C dxy 228 -1.062539 8 O dxy
Vector 263 Occ=0.000000D+00 E= 7.629589D+00
MO Center= -1.7D+00, -6.2D-01, 1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.600711 8 O s 184 3.521340 7 C s
155 -3.418261 6 C s 39 -3.273548 2 C s
186 3.030665 7 C py 10 -2.701606 1 O s
126 2.100758 5 C s 43 -2.083959 2 C s
198 -1.955403 7 C dxx 234 1.928202 9 H s
Vector 264 Occ=0.000000D+00 E= 7.719950D+00
MO Center= -1.5D+00, -8.8D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.873749 8 O s 68 5.971626 3 C s
155 -5.676639 6 C s 39 -5.593522 2 C s
184 4.958208 7 C s 40 -4.504944 2 C px
186 4.323997 7 C py 10 -3.861253 1 O s
130 -3.874613 5 C s 188 3.709384 7 C s
Vector 265 Occ=0.000000D+00 E= 8.776480D+00
MO Center= 8.4D-01, 7.4D-01, -8.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.795964 4 C s 64 3.644610 3 C s
122 3.509274 5 C s 39 2.820420 2 C s
97 2.804059 4 C s 151 2.456460 6 C s
126 2.180981 5 C s 155 2.122786 6 C s
101 1.955970 4 C s 35 1.895310 2 C s
Vector 266 Occ=0.000000D+00 E= 8.882484D+00
MO Center= 4.9D-01, 3.5D-01, -4.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.893124 3 C s 39 3.819003 2 C s
151 -3.489554 6 C s 122 -3.348532 5 C s
35 3.240092 2 C s 126 -2.925172 5 C s
68 2.008314 3 C s 155 -1.918611 6 C s
81 -1.677327 3 C dzz 76 -1.663399 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.931831D+00
MO Center= 2.8D-01, -1.9D-01, -2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.658516 7 C s 93 -3.251195 4 C s
39 3.021769 2 C s 184 2.869377 7 C s
151 2.807284 6 C s 35 2.657536 2 C s
155 2.569391 6 C s 101 2.305450 4 C s
188 2.218761 7 C s 192 -2.077099 7 C dxx
Vector 268 Occ=0.000000D+00 E= 9.090111D+00
MO Center= 5.6D-01, 1.6D-01, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.079586 7 C s 188 -5.378809 7 C s
97 5.150057 4 C s 101 -4.524537 4 C s
39 -3.660257 2 C s 180 3.452071 7 C s
93 3.284209 4 C s 43 3.112233 2 C s
155 -3.049930 6 C s 130 2.974675 5 C s
Vector 269 Occ=0.000000D+00 E= 9.133797D+00
MO Center= 5.3D-01, 3.1D-01, -5.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.102701 6 C s 43 -5.898778 2 C s
68 -5.844387 3 C s 130 -5.519872 5 C s
39 5.488370 2 C s 155 -4.855996 6 C s
126 4.541151 5 C s 72 3.811199 3 C s
151 -2.875455 6 C s 64 -2.843245 3 C s
Vector 270 Occ=0.000000D+00 E= 9.231503D+00
MO Center= 6.6D-01, 3.4D-01, -6.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.837123 3 C s 97 6.841050 4 C s
126 -6.745002 5 C s 184 -6.772579 7 C s
39 6.498946 2 C s 155 6.404729 6 C s
101 -2.923467 4 C s 130 2.912349 5 C s
188 -2.665808 7 C s 43 2.629538 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791092D+01
MO Center= -1.9D+00, -2.7D-01, 2.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.850701 1 O s 10 5.432936 1 O s
209 3.620048 8 O s 43 3.350027 2 C s
159 -2.981738 6 C s 213 2.989168 8 O s
18 -2.932394 1 O dxx 23 -2.940581 1 O dzz
21 -2.922964 1 O dyy 14 -2.697323 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808296D+01
MO Center= -1.1D+00, -1.6D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.601896 8 O s 209 6.524370 8 O s
39 -4.873899 2 C s 10 -4.304422 1 O s
184 4.282353 7 C s 155 -3.979068 6 C s
68 3.626053 3 C s 6 -3.392331 1 O s
186 3.400058 7 C py 126 3.064169 5 C s
Vector 273 Occ=0.000000D+00 E= 3.477247D+01
MO Center= 7.6D-01, 3.5D-01, -7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.109189 2 C s 155 3.043780 6 C s
151 2.966077 6 C s 93 2.894589 4 C s
97 2.772890 4 C s 64 2.700590 3 C s
122 2.675529 5 C s 126 2.477616 5 C s
68 2.418379 3 C s 101 2.381950 4 C s
Vector 274 Occ=0.000000D+00 E= 3.594481D+01
MO Center= 1.2D+00, 3.3D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.601132 4 C s 155 -4.956134 6 C s
151 -4.159995 6 C s 101 -3.919756 4 C s
188 -3.697189 7 C s 93 3.677278 4 C s
147 3.080609 6 C s 89 -2.877742 4 C s
159 2.549789 6 C s 64 2.289384 3 C s
Vector 275 Occ=0.000000D+00 E= 3.600176D+01
MO Center= 3.5D-01, 8.4D-01, -3.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.825695 6 C s 68 6.233587 3 C s
184 -4.997833 7 C s 155 4.770526 6 C s
64 4.274932 3 C s 72 -4.282759 3 C s
126 -3.978253 5 C s 101 3.716690 4 C s
60 -3.414667 3 C s 97 -3.225878 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603605D+01
MO Center= 9.3D-01, -3.4D-01, -9.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.927513 7 C s 126 -5.854462 5 C s
43 5.465843 2 C s 130 5.276063 5 C s
122 -4.075133 5 C s 188 -4.064847 7 C s
180 3.886415 7 C s 39 -3.341397 2 C s
118 3.199313 5 C s 176 -3.108943 7 C s
Vector 277 Occ=0.000000D+00 E= 3.612609D+01
MO Center= -9.1D-02, 3.1D-01, 1.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.789983 2 C s 130 -5.647525 5 C s
43 -5.176660 2 C s 188 5.081832 7 C s
35 4.411307 2 C s 31 -3.566378 2 C s
155 -3.143314 6 C s 101 3.123658 4 C s
97 -2.957186 4 C s 93 -2.926130 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666452D+01
MO Center= 2.3D-01, 2.5D-01, -2.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.207576 2 C s 184 -4.927445 7 C s
68 -4.335916 3 C s 35 3.159041 2 C s
64 -3.171628 3 C s 155 2.922491 6 C s
180 -2.824168 7 C s 151 2.755826 6 C s
97 2.726753 4 C s 122 -2.709023 5 C s
Vector 279 Occ=0.000000D+00 E= 6.724285D+01
MO Center= -1.4D+00, -1.1D+00, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.408778 8 O s 209 3.829115 8 O s
6 3.632504 1 O s 10 3.612774 1 O s
205 -3.221231 8 O s 2 -2.897982 1 O s
43 2.700865 2 C s 159 -2.569515 6 C s
188 2.285798 7 C s 14 -2.227730 1 O s
Vector 280 Occ=0.000000D+00 E= 6.811167D+01
MO Center= -1.6D+00, -8.1D-01, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.304185 8 O s 10 6.107211 1 O s
39 5.546029 2 C s 184 -4.350919 7 C s
155 4.078891 6 C s 68 -4.037160 3 C s
6 3.827148 1 O s 43 3.703387 2 C s
186 -3.368101 7 C py 40 3.313939 2 C px
center of mass
--------------
x = -0.06047385 y = -0.07160894 z = 0.00751646
moments of inertia (a.u.)
------------------
604.157608216802 -100.659374896303 75.577557266761
-100.659374896303 729.980793897711 8.276840492007
75.577557266761 8.276840492007 1317.836514434607
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.310567 0.221060 0.221060 -0.131552
1 0 1 0 2.070075 0.861491 0.861491 0.347092
1 0 0 1 -0.160638 -0.019888 -0.019888 -0.120862
2 2 0 0 -42.633270 -221.853516 -221.853516 401.073761
2 1 1 0 -7.474512 -26.836517 -26.836517 46.198521
2 1 0 1 1.084365 21.041259 21.041259 -40.998153
2 0 2 0 -48.080561 -187.975499 -187.975499 327.870436
2 0 1 1 0.343756 2.170848 2.170848 -3.997940
2 0 0 2 -40.046264 -22.227286 -22.227286 4.408308
Line search:
step= 1.00 grad=-5.9D-04 hess= 2.7D-04 energy= -382.252473 mode=downhill
new step= 1.11 predicted energy= -382.252476
--------
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 O 8.0000 -2.20143377 0.25317190 0.24744554
2 C 6.0000 -0.81556106 0.28076950 0.09202509
3 C 6.0000 -0.13818014 1.48105112 0.02572897
4 C 6.0000 1.25590621 1.53826843 -0.12770537
5 C 6.0000 1.94811401 0.32899835 -0.20497731
6 C 6.0000 1.27811885 -0.88577821 -0.13706405
7 C 6.0000 -0.14749696 -1.00229017 0.01313946
8 O 8.0000 -0.76557537 -2.10447309 0.06919533
9 H 1.0000 -2.52478952 1.13260291 0.02816647
10 H 1.0000 -0.70967934 2.40554482 0.10318342
11 H 1.0000 1.76806730 2.49054547 -0.17741124
12 H 1.0000 3.02761580 0.33300825 -0.32015437
13 H 1.0000 1.82910818 -1.81700314 -0.20094247
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.1338861994
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1140358193 0.3409119471 -0.1268959708
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12824E-06
Largest S eigenvalue : 6.98372E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 6.98D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 86.7
Time prior to 1st pass: 86.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2524736418 -7.19D+02 1.17D-04 1.88D-05 88.3
d= 0,ls=0.0,diis 2 -382.2524758412 -2.20D-06 4.08D-05 2.78D-06 89.9
d= 0,ls=0.0,diis 3 -382.2524752990 5.42D-07 4.78D-05 8.88D-06 91.6
d= 0,ls=0.0,diis 4 -382.2524760539 -7.55D-07 8.27D-06 2.41D-07 93.2
Total DFT energy = -382.252476053901
One electron energy = -1198.409078139439
Coulomb energy = 530.893025300098
Exchange-Corr. energy = -51.870309413942
Nuclear repulsion energy = 337.133886199382
Numeric. integr. density = 57.999989698994
Total iterative time = 6.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899553D+01
MO Center= -2.2D+00, 2.5D-01, 2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552712 1 O s 2 0.463280 1 O s
10 0.038437 1 O s 43 0.026691 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887392D+01
MO Center= -7.7D-01, -2.1D+00, 6.9D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045610 8 O s 39 -0.025742 2 C s
Vector 3 Occ=2.000000D+00 E=-1.005209D+01
MO Center= -8.2D-01, 2.8D-01, 9.2D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565144 2 C s 31 0.452651 2 C s
39 0.058508 2 C s 35 0.034082 2 C s
188 0.025962 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004246D+01
MO Center= -1.5D-01, -1.0D+00, 1.3D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565162 7 C s 176 0.452840 7 C s
184 0.050717 7 C s 180 0.034655 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001380D+01
MO Center= -1.4D-01, 1.5D+00, 2.6D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565023 3 C s 60 0.452615 3 C s
159 -0.045539 6 C s 68 0.041650 3 C s
64 0.038652 3 C s 155 0.027784 6 C s
101 0.026647 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000875D+01
MO Center= 1.9D+00, 3.3D-01, -2.0D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564681 5 C s 118 0.452410 5 C s
126 0.046958 5 C s 43 -0.043535 2 C s
130 -0.042315 5 C s 122 0.036735 5 C s
188 0.029599 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000167D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564610 4 C s 89 0.452320 4 C s
97 0.044481 4 C s 93 0.037922 4 C s
188 -0.035145 7 C s 101 -0.033665 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987359D+00
MO Center= 1.3D+00, -8.9D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565108 6 C s 147 0.452771 6 C s
155 0.044618 6 C s 151 0.036798 6 C s
72 -0.025249 3 C s
Vector 9 Occ=2.000000D+00 E=-8.926250D-01
MO Center= -2.0D+00, 3.9D-01, 1.8D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508131 1 O s 10 0.349402 1 O s
2 -0.172110 1 O s 35 0.129526 2 C s
39 0.124753 2 C s 1 -0.111571 1 O s
233 0.093170 9 H s 40 0.069316 2 C px
68 -0.068842 3 C s 36 -0.066282 2 C px
Vector 10 Occ=2.000000D+00 E=-7.915246D-01
MO Center= -5.7D-01, -1.7D+00, 5.1D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459529 8 O s 213 0.358132 8 O s
180 0.208225 7 C s 184 0.168187 7 C s
205 -0.159260 8 O s 204 -0.103266 8 O s
176 -0.097302 7 C s 39 -0.092961 2 C s
211 0.090874 8 O py 151 0.084472 6 C s
Vector 11 Occ=2.000000D+00 E=-6.678761D-01
MO Center= 6.9D-01, 6.0D-01, -7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248304 4 C s 64 0.245109 3 C s
122 0.238484 5 C s 151 0.169365 6 C s
35 0.156817 2 C s 209 -0.107552 8 O s
213 -0.097424 8 O s 97 0.096344 4 C s
89 -0.093705 4 C s 60 -0.089965 3 C s
Vector 12 Occ=2.000000D+00 E=-5.708958D-01
MO Center= 6.1D-01, 3.9D-01, -6.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268947 3 C s 122 -0.263307 5 C s
151 -0.240238 6 C s 35 0.208570 2 C s
155 -0.109866 6 C s 68 0.108392 3 C s
60 -0.102046 3 C s 6 -0.100832 1 O s
118 0.097097 5 C s 126 -0.095177 5 C s
Vector 13 Occ=2.000000D+00 E=-5.430146D-01
MO Center= 3.8D-01, 2.9D-01, -4.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272849 4 C s 35 -0.220075 2 C s
180 -0.219038 7 C s 151 -0.178570 6 C s
209 0.160830 8 O s 213 0.144206 8 O s
39 -0.111939 2 C s 155 -0.107053 6 C s
89 -0.101068 4 C s 97 0.098749 4 C s
Vector 14 Occ=2.000000D+00 E=-4.523576D-01
MO Center= -2.8D-01, 3.1D-01, 2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.195601 6 C s 64 0.189294 3 C s
43 0.177591 2 C s 35 -0.156398 2 C s
68 0.153844 3 C s 188 0.147359 7 C s
189 0.140530 7 C px 7 -0.138994 1 O px
159 -0.132944 6 C s 8 0.125388 1 O py
Vector 15 Occ=2.000000D+00 E=-4.162610D-01
MO Center= 5.4D-01, 3.5D-01, -5.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226628 7 C s 93 0.201354 4 C s
122 -0.193748 5 C s 65 0.124774 3 C px
152 -0.124059 6 C px 37 -0.122163 2 C py
209 -0.122183 8 O s 213 -0.104108 8 O s
264 -0.104265 12 H s 35 -0.101217 2 C s
Vector 16 Occ=2.000000D+00 E=-3.712107D-01
MO Center= -2.4D-01, 4.8D-01, 1.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.164887 1 O px 36 -0.148006 2 C px
151 0.145003 6 C s 8 -0.141101 1 O py
66 0.130266 3 C py 234 -0.127068 9 H s
11 0.120696 1 O px 95 0.115711 4 C py
130 0.115349 5 C s 3 0.111942 1 O px
Vector 17 Occ=2.000000D+00 E=-3.202068D-01
MO Center= 8.1D-01, 6.9D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.155040 4 C px 123 0.151497 5 C px
180 0.138984 7 C s 65 -0.134495 3 C px
254 0.128983 11 H s 264 0.120349 12 H s
8 0.115134 1 O py 90 0.111361 4 C px
188 0.111345 7 C s 119 0.109340 5 C px
Vector 18 Occ=2.000000D+00 E=-3.004937D-01
MO Center= 1.9D-02, 3.5D-01, 1.6D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.162937 2 C py 66 -0.147371 3 C py
7 0.141796 1 O px 181 0.117696 7 C px
11 0.112926 1 O px 33 0.113284 2 C py
93 0.109936 4 C s 180 -0.108967 7 C s
124 0.105176 5 C py 62 -0.104484 3 C py
Vector 19 Occ=2.000000D+00 E=-2.647142D-01
MO Center= 4.7D-01, 3.5D-01, -5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.151505 6 C px 66 -0.137433 3 C py
244 -0.135334 10 H s 35 0.134249 2 C s
95 0.120428 4 C py 274 0.113460 13 H s
180 -0.110837 7 C s 243 -0.108888 10 H s
122 -0.105488 5 C s 148 0.105681 6 C px
Vector 20 Occ=2.000000D+00 E=-2.511416D-01
MO Center= -6.9D-01, 1.8D-01, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.225606 1 O pz 13 0.188586 1 O pz
10 0.156981 1 O s 5 0.155018 1 O pz
38 0.133893 2 C pz 153 -0.107583 6 C py
123 0.106168 5 C px 6 0.101607 1 O s
36 0.095077 2 C px 7 -0.094540 1 O px
Vector 21 Occ=2.000000D+00 E=-2.383670D-01
MO Center= 2.6D-01, 2.0D-01, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.185821 2 C s 159 -0.148103 6 C s
153 -0.136097 6 C py 9 -0.129035 1 O pz
95 -0.120730 4 C py 124 0.114525 5 C py
13 -0.113638 1 O pz 254 -0.113769 11 H s
8 -0.110470 1 O py 38 -0.110745 2 C pz
Vector 22 Occ=2.000000D+00 E=-2.192762D-01
MO Center= -8.7D-01, -6.3D-01, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.312839 2 C s 101 -0.297882 4 C s
188 -0.294372 7 C s 211 -0.200558 8 O py
8 -0.189059 1 O py 213 0.186626 8 O s
72 0.162622 3 C s 12 -0.147324 1 O py
215 -0.145202 8 O py 207 -0.141013 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960919D-01
MO Center= 7.9D-01, -2.2D-02, -8.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.151958 4 C px 181 0.146748 7 C px
123 0.143800 5 C px 65 0.140402 3 C px
152 -0.129763 6 C px 156 -0.121317 6 C px
264 0.119356 12 H s 7 0.118634 1 O px
274 -0.113475 13 H s 211 -0.110358 8 O py
Vector 24 Occ=2.000000D+00 E=-1.850182D-01
MO Center= -6.8D-02, -3.9D-01, 5.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.165359 1 O pz 13 0.146436 1 O pz
211 0.144641 8 O py 182 -0.128304 7 C py
213 -0.122715 8 O s 5 0.113859 1 O pz
37 0.108991 2 C py 101 0.107763 4 C s
124 -0.107762 5 C py 215 0.103841 8 O py
Vector 25 Occ=2.000000D+00 E=-1.740479D-01
MO Center= -4.8D-01, -1.4D-01, 8.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.302935 2 C s 9 -0.207137 1 O pz
13 -0.189120 1 O pz 72 0.168657 3 C s
101 -0.159145 4 C s 8 -0.143978 1 O py
188 -0.144285 7 C s 5 -0.141995 1 O pz
12 -0.121212 1 O py 73 0.111117 3 C px
Vector 26 Occ=2.000000D+00 E=-1.435190D-01
MO Center= 2.0D-01, -2.8D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241638 8 O pz 216 0.213746 8 O pz
96 -0.183996 4 C pz 183 0.170415 7 C pz
208 0.166077 8 O pz 67 -0.144700 3 C pz
100 -0.138648 4 C pz 125 -0.127526 5 C pz
92 -0.121634 4 C pz 71 -0.114378 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.452911D-02
MO Center= 3.9D-01, 3.6D-01, -3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.218068 3 C pz 71 0.194341 3 C pz
125 -0.193716 5 C pz 154 -0.185671 6 C pz
129 -0.173322 5 C pz 9 -0.161363 1 O pz
158 -0.156311 6 C pz 13 -0.154774 1 O pz
63 0.145524 3 C pz 43 0.143601 2 C s
Vector 28 Occ=2.000000D+00 E=-4.373049D-02
MO Center= -5.7D-01, -1.8D+00, 5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.989737 2 C s 159 -0.917355 6 C s
189 0.449392 7 C px 210 0.342417 8 O px
214 0.333358 8 O px 190 -0.273775 7 C py
160 0.248364 6 C px 72 -0.246141 3 C s
206 0.239562 8 O px 130 0.223325 5 C s
Vector 29 Occ=2.000000D+00 E=-6.732604D-03
MO Center= 8.3D-02, -3.8D-01, -9.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.348318 7 C s 43 0.345173 2 C s
212 -0.248222 8 O pz 216 -0.237251 8 O pz
130 0.232890 5 C s 100 -0.203339 4 C pz
42 0.194322 2 C pz 96 -0.193044 4 C pz
44 0.186720 2 C px 38 0.178768 2 C pz
Vector 30 Occ=0.000000D+00 E= 9.497611D-02
MO Center= -7.7D-01, 3.3D+00, -4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.462687 10 H s 43 3.428840 2 C s
130 3.263241 5 C s 256 -2.478490 11 H s
159 -2.262839 6 C s 101 2.187231 4 C s
74 1.910902 3 C py 73 -1.657421 3 C px
72 1.349539 3 C s 103 1.341220 4 C py
Vector 31 Occ=0.000000D+00 E= 1.049630D-01
MO Center= 1.7D+00, 1.8D+00, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.908000 7 C s 159 5.556381 6 C s
130 4.271652 5 C s 160 -3.909717 6 C px
266 -3.863354 12 H s 189 -3.604445 7 C px
256 -3.620265 11 H s 43 -3.111428 2 C s
72 3.004204 3 C s 131 2.949760 5 C px
Vector 32 Occ=0.000000D+00 E= 1.186870D-01
MO Center= 1.9D+00, 9.6D-01, -3.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.698261 7 C s 43 -7.516648 2 C s
256 5.778064 11 H s 101 5.575578 4 C s
102 -5.433953 4 C px 266 -5.330080 12 H s
131 5.301124 5 C px 130 -4.265520 5 C s
103 -4.146551 4 C py 72 -3.891676 3 C s
Vector 33 Occ=0.000000D+00 E= 1.346061D-01
MO Center= 1.0D+00, 7.4D-02, -4.4D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.489834 2 C s 159 -10.317571 6 C s
130 9.245539 5 C s 276 -7.495993 13 H s
246 -7.261076 10 H s 161 -6.355432 6 C py
131 -5.784784 5 C px 45 -5.740516 2 C py
73 -5.743478 3 C px 44 5.708348 2 C px
Vector 34 Occ=0.000000D+00 E= 1.486073D-01
MO Center= 1.2D+00, 5.8D-01, -2.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.165966 5 C s 72 -7.300120 3 C s
266 7.160134 12 H s 43 7.008502 2 C s
256 -6.769495 11 H s 131 -6.677271 5 C px
103 6.314513 4 C py 276 -6.036876 13 H s
246 5.716175 10 H s 160 4.056465 6 C px
Vector 35 Occ=0.000000D+00 E= 1.573002D-01
MO Center= 1.3D-01, 5.5D-01, -5.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.495941 5 C s 72 -1.701762 3 C s
43 1.672940 2 C s 103 1.436706 4 C py
256 -1.382447 11 H s 188 -1.174507 7 C s
246 1.163638 10 H s 75 -1.157415 3 C pz
159 -1.008702 6 C s 131 -0.992390 5 C px
Vector 36 Occ=0.000000D+00 E= 1.780604D-01
MO Center= 1.0D+00, 6.2D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.017457 4 C pz 133 -1.551869 5 C pz
188 1.117682 7 C s 75 -0.909355 3 C pz
101 0.485669 4 C s 130 -0.481641 5 C s
189 0.463998 7 C px 160 0.438295 6 C px
44 -0.405952 2 C px 72 -0.405707 3 C s
Vector 37 Occ=0.000000D+00 E= 1.839356D-01
MO Center= -3.2D-01, 6.3D-02, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.116690 5 C s 159 -8.280500 6 C s
188 -6.683821 7 C s 44 6.091097 2 C px
101 5.623568 4 C s 73 -4.981814 3 C px
45 -4.034299 2 C py 161 -3.860951 6 C py
246 -3.070832 10 H s 236 2.891911 9 H s
Vector 38 Occ=0.000000D+00 E= 1.896559D-01
MO Center= 9.1D-01, 7.7D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.712601 4 C s 43 -6.750784 2 C s
188 4.167167 7 C s 159 -3.342866 6 C s
73 -2.755116 3 C px 190 2.500123 7 C py
131 2.166549 5 C px 72 -2.136340 3 C s
130 -1.839429 5 C s 102 -1.825068 4 C px
Vector 39 Occ=0.000000D+00 E= 2.009258D-01
MO Center= -1.5D+00, 3.9D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.593471 4 C s 188 28.347441 7 C s
43 -17.036492 2 C s 159 -14.965803 6 C s
73 -12.125517 3 C px 130 -10.688853 5 C s
72 -9.881419 3 C s 189 9.435502 7 C px
102 -8.823513 4 C px 44 -6.832087 2 C px
Vector 40 Occ=0.000000D+00 E= 2.102712D-01
MO Center= 3.4D-01, 4.8D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.084822 2 C s 130 16.347373 5 C s
188 -14.991159 7 C s 101 -8.684533 4 C s
44 6.369016 2 C px 131 -6.377181 5 C px
159 -5.291639 6 C s 103 5.092490 4 C py
190 -4.405256 7 C py 74 3.765144 3 C py
Vector 41 Occ=0.000000D+00 E= 2.138198D-01
MO Center= 3.1D-01, 5.9D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.517757 2 C s 188 -6.146447 7 C s
130 5.517167 5 C s 101 -5.158587 4 C s
131 -4.073724 5 C px 102 3.349286 4 C px
103 3.100674 4 C py 190 -2.899475 7 C py
73 -2.662085 3 C px 256 -2.349241 11 H s
Vector 42 Occ=0.000000D+00 E= 2.192653D-01
MO Center= 2.3D+00, 1.6D+00, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.925672 7 C s 159 11.469542 6 C s
72 9.901525 3 C s 160 -8.850888 6 C px
189 -7.119409 7 C px 102 6.794797 4 C px
256 -6.184686 11 H s 130 6.107062 5 C s
266 -5.746497 12 H s 131 5.467112 5 C px
Vector 43 Occ=0.000000D+00 E= 2.220408D-01
MO Center= 4.6D-01, 2.7D+00, 1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.343944 5 C s 43 20.649720 2 C s
188 -19.420926 7 C s 159 -10.266829 6 C s
131 -8.621016 5 C px 103 7.057096 4 C py
246 -6.843233 10 H s 74 5.872429 3 C py
45 -5.577481 2 C py 44 5.363685 2 C px
Vector 44 Occ=0.000000D+00 E= 2.288218D-01
MO Center= 1.6D-01, 1.8D-01, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.134212 6 C s 72 6.374913 3 C s
43 -6.021842 2 C s 160 -5.791041 6 C px
188 -4.844887 7 C s 189 -4.443300 7 C px
73 3.771071 3 C px 132 -3.326509 5 C py
102 3.293661 4 C px 45 3.116624 2 C py
Vector 45 Occ=0.000000D+00 E= 2.369520D-01
MO Center= 1.5D+00, -1.2D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.316207 2 C s 159 -13.309371 6 C s
131 -10.980804 5 C px 101 -10.922587 4 C s
188 -9.709476 7 C s 130 7.947994 5 C s
266 7.786937 12 H s 74 5.550312 3 C py
189 5.529579 7 C px 44 5.024044 2 C px
Vector 46 Occ=0.000000D+00 E= 2.426316D-01
MO Center= 9.2D-01, -6.8D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.211019 5 C s 72 26.034681 3 C s
159 25.114556 6 C s 73 18.304311 3 C px
102 14.627778 4 C px 101 -14.394414 4 C s
160 -12.877316 6 C px 43 -12.778721 2 C s
45 11.533531 2 C py 44 -10.091184 2 C px
Vector 47 Occ=0.000000D+00 E= 2.550188D-01
MO Center= 7.4D-01, 3.7D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.411233 4 C s 159 -4.523683 6 C s
73 -3.559176 3 C px 133 2.726277 5 C pz
104 -2.604857 4 C pz 246 -2.502855 10 H s
191 -2.446927 7 C pz 45 -2.301236 2 C py
161 -2.305839 6 C py 103 -2.218630 4 C py
Vector 48 Occ=0.000000D+00 E= 2.596292D-01
MO Center= 4.2D-01, 1.1D+00, -9.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.946422 3 C s 130 -15.319142 5 C s
103 -13.778137 4 C py 74 12.395052 3 C py
102 9.685760 4 C px 101 -7.766007 4 C s
246 -6.349172 10 H s 161 -5.935037 6 C py
73 5.596953 3 C px 256 5.460244 11 H s
Vector 49 Occ=0.000000D+00 E= 2.601279D-01
MO Center= 7.7D-01, -2.9D-01, 3.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.987992 2 C s 101 -18.583357 4 C s
189 15.949929 7 C px 72 -14.993102 3 C s
132 14.406068 5 C py 130 12.455869 5 C s
159 -12.013076 6 C s 102 -11.275716 4 C px
160 10.488121 6 C px 45 -5.958275 2 C py
Vector 50 Occ=0.000000D+00 E= 2.631120D-01
MO Center= 1.6D-01, 2.6D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.372972 3 C s 130 -6.438933 5 C s
102 4.837597 4 C px 43 -4.537412 2 C s
159 4.016947 6 C s 189 -3.782297 7 C px
132 -3.680030 5 C py 46 -3.506440 2 C pz
75 3.494390 3 C pz 73 2.860840 3 C px
Vector 51 Occ=0.000000D+00 E= 2.706922D-01
MO Center= 1.4D+00, 3.1D-02, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.514826 2 C s 160 9.977696 6 C px
131 -8.438065 5 C px 276 -8.047440 13 H s
266 7.342829 12 H s 103 6.428167 4 C py
44 5.284679 2 C px 159 -5.235728 6 C s
256 -5.252326 11 H s 161 -5.170138 6 C py
Vector 52 Occ=0.000000D+00 E= 2.748708D-01
MO Center= 4.9D-01, 4.1D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.893793 4 C s 159 -13.744426 6 C s
130 -12.384153 5 C s 103 -10.057870 4 C py
72 9.943528 3 C s 43 -8.796149 2 C s
132 -7.436246 5 C py 131 6.376508 5 C px
188 5.878018 7 C s 256 5.625739 11 H s
Vector 53 Occ=0.000000D+00 E= 2.808100D-01
MO Center= 5.2D-01, -4.7D-01, 7.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.968521 7 C pz 46 -7.234526 2 C pz
162 -6.627000 6 C pz 101 -5.803556 4 C s
133 5.715266 5 C pz 104 -5.465007 4 C pz
75 5.390409 3 C pz 72 4.221618 3 C s
130 -3.340345 5 C s 73 3.301033 3 C px
Vector 54 Occ=0.000000D+00 E= 2.842835D-01
MO Center= 2.6D-01, 2.5D-02, -4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.446017 5 C s 72 -16.672401 3 C s
188 -9.173025 7 C s 102 -8.569382 4 C px
161 -8.257971 6 C py 131 -7.888297 5 C px
159 7.841624 6 C s 103 7.496690 4 C py
132 7.205757 5 C py 43 -6.623681 2 C s
Vector 55 Occ=0.000000D+00 E= 3.057031D-01
MO Center= 6.0D-01, -2.5D-01, -2.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -65.896771 6 C s 43 62.579367 2 C s
72 36.190804 3 C s 130 -33.745738 5 C s
102 30.543863 4 C px 189 27.143881 7 C px
132 -25.617140 5 C py 73 17.090777 3 C px
103 -15.655001 4 C py 190 -15.260579 7 C py
Vector 56 Occ=0.000000D+00 E= 3.148023D-01
MO Center= 1.1D+00, -6.3D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 73.097617 4 C s 188 -48.220218 7 C s
159 -44.451463 6 C s 132 -40.881762 5 C py
130 38.824038 5 C s 160 -36.059848 6 C px
43 -31.285362 2 C s 161 -26.252482 6 C py
73 -16.079589 3 C px 45 -14.803025 2 C py
Vector 57 Occ=0.000000D+00 E= 3.266786D-01
MO Center= 4.0D-02, 2.2D-01, -8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.263257 4 C s 130 -41.075542 5 C s
188 36.371521 7 C s 159 -26.389568 6 C s
43 -24.775894 2 C s 103 -14.627876 4 C py
72 12.114732 3 C s 132 -10.327218 5 C py
131 8.991708 5 C px 189 7.617002 7 C px
Vector 58 Occ=0.000000D+00 E= 3.376646D-01
MO Center= 1.1D-01, 3.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 70.426702 7 C s 72 -48.873469 3 C s
160 34.795123 6 C px 132 30.256031 5 C py
102 -28.819363 4 C px 189 26.361046 7 C px
101 23.277441 4 C s 159 -23.286161 6 C s
130 -18.898611 5 C s 73 -15.810990 3 C px
Vector 59 Occ=0.000000D+00 E= 3.437403D-01
MO Center= 1.3D-01, 5.4D-02, -8.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 59.432905 5 C s 43 51.619848 2 C s
159 -38.597153 6 C s 72 -30.539871 3 C s
188 -26.824692 7 C s 45 -19.252392 2 C py
73 -19.321978 3 C px 44 19.118458 2 C px
131 -12.990363 5 C px 103 10.903520 4 C py
Vector 60 Occ=0.000000D+00 E= 3.491205D-01
MO Center= 2.5D-01, 4.7D-02, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.672950 2 C s 188 -22.954500 7 C s
130 14.352609 5 C s 159 -12.133756 6 C s
101 -10.845342 4 C s 44 6.443674 2 C px
72 5.406730 3 C s 102 5.394106 4 C px
132 -5.332388 5 C py 45 -5.124481 2 C py
Vector 61 Occ=0.000000D+00 E= 3.558497D-01
MO Center= -4.7D-01, 9.4D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.610888 7 C s 43 -26.861353 2 C s
72 -26.208245 3 C s 101 24.202777 4 C s
73 -18.840274 3 C px 102 -17.445166 4 C px
132 12.555300 5 C py 160 7.337774 6 C px
130 6.641188 5 C s 103 6.200901 4 C py
Vector 62 Occ=0.000000D+00 E= 3.792404D-01
MO Center= -7.3D-01, 1.6D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.783827 2 C s 130 14.923516 5 C s
101 -14.651501 4 C s 72 -12.762271 3 C s
44 8.791430 2 C px 131 -8.460338 5 C px
188 -7.578895 7 C s 132 7.497579 5 C py
160 6.382063 6 C px 73 -5.178810 3 C px
Vector 63 Occ=0.000000D+00 E= 3.989216D-01
MO Center= -5.9D-01, 2.9D-01, 7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.936713 7 C s 72 -24.293514 3 C s
73 -17.756590 3 C px 101 17.300686 4 C s
43 -12.938192 2 C s 102 -12.953187 4 C px
160 12.162421 6 C px 132 11.353949 5 C py
159 -9.230361 6 C s 161 8.600715 6 C py
Vector 64 Occ=0.000000D+00 E= 4.134396D-01
MO Center= 2.2D-01, 8.3D-02, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.575797 7 C s 72 -27.751792 3 C s
43 -26.368592 2 C s 132 24.114698 5 C py
102 -22.392300 4 C px 159 18.845564 6 C s
160 17.876613 6 C px 130 -12.616877 5 C s
74 -10.727287 3 C py 131 6.227276 5 C px
Vector 65 Occ=0.000000D+00 E= 4.164953D-01
MO Center= 1.0D+00, 1.2D+00, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.993226 4 C s 159 -14.018055 6 C s
102 -12.756218 4 C px 73 -12.373058 3 C px
43 -11.709766 2 C s 131 11.109752 5 C px
188 8.988811 7 C s 72 -8.764105 3 C s
103 -8.681100 4 C py 256 8.521520 11 H s
Vector 66 Occ=0.000000D+00 E= 4.218297D-01
MO Center= -1.9D-01, 1.2D+00, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.084405 5 C s 188 -24.673640 7 C s
103 19.252176 4 C py 74 -15.734751 3 C py
159 13.184392 6 C s 189 -11.851802 7 C px
160 -11.605487 6 C px 72 -10.326285 3 C s
256 -9.086637 11 H s 246 7.875293 10 H s
Vector 67 Occ=0.000000D+00 E= 4.358287D-01
MO Center= 5.9D-01, 2.6D-01, -2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.426140 5 C s 72 -24.929847 3 C s
43 24.693353 2 C s 159 -21.129813 6 C s
73 -17.672411 3 C px 131 -15.340279 5 C px
45 -12.132882 2 C py 188 -10.731712 7 C s
102 -10.068872 4 C px 160 9.128060 6 C px
Vector 68 Occ=0.000000D+00 E= 4.442440D-01
MO Center= 1.0D+00, -3.0D-01, -1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.172080 5 C s 159 -11.611577 6 C s
43 11.471896 2 C s 131 -10.670787 5 C px
161 -10.309014 6 C py 188 -10.122075 7 C s
276 -7.739535 13 H s 160 6.468178 6 C px
45 -6.039703 2 C py 72 -5.746071 3 C s
Vector 69 Occ=0.000000D+00 E= 4.492562D-01
MO Center= -6.3D-01, -1.2D+00, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.646857 5 C s 188 -22.249681 7 C s
43 14.945545 2 C s 101 -12.180916 4 C s
44 10.122869 2 C px 161 -9.621543 6 C py
131 -8.804748 5 C px 189 -7.572058 7 C px
72 -6.530144 3 C s 276 -6.037576 13 H s
Vector 70 Occ=0.000000D+00 E= 4.687304D-01
MO Center= -1.2D+00, -4.8D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.839631 3 C s 43 -24.964853 2 C s
132 -22.576166 5 C py 160 -21.652699 6 C px
101 17.809824 4 C s 188 -16.162619 7 C s
102 15.069188 4 C px 130 -13.937182 5 C s
14 11.007428 1 O s 189 -9.500640 7 C px
Vector 71 Occ=0.000000D+00 E= 4.832283D-01
MO Center= -1.4D+00, -9.5D-01, 8.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.907109 2 C s 160 8.273844 6 C px
14 7.080339 1 O s 188 6.862606 7 C s
101 -6.630986 4 C s 190 -6.591816 7 C py
159 -6.495649 6 C s 189 6.021253 7 C px
72 -5.019841 3 C s 132 4.961374 5 C py
Vector 72 Occ=0.000000D+00 E= 4.873039D-01
MO Center= -1.2D+00, -1.4D+00, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.937069 2 C s 101 -17.710786 4 C s
160 13.722116 6 C px 132 11.103881 5 C py
189 9.648944 7 C px 72 -9.261126 3 C s
188 8.782995 7 C s 190 -7.958448 7 C py
46 -5.795685 2 C pz 161 5.397606 6 C py
Vector 73 Occ=0.000000D+00 E= 4.973056D-01
MO Center= -1.1D-02, -9.4D-01, 6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.130537 4 C s 159 -39.738301 6 C s
103 -18.602858 4 C py 130 -16.164862 5 C s
188 14.476097 7 C s 189 14.181434 7 C px
45 -13.578315 2 C py 132 -13.504604 5 C py
161 -9.180600 6 C py 43 -9.103348 2 C s
Vector 74 Occ=0.000000D+00 E= 5.068271D-01
MO Center= 3.8D-01, 1.2D-01, -6.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.015912 2 C s 188 -25.487210 7 C s
101 -23.999393 4 C s 130 22.399736 5 C s
131 -12.491219 5 C px 103 8.394358 4 C py
102 6.797087 4 C px 44 5.697977 2 C px
190 -5.704427 7 C py 266 5.328431 12 H s
Vector 75 Occ=0.000000D+00 E= 5.215368D-01
MO Center= 2.9D-01, 1.2D-01, 9.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.744569 5 C s 188 -13.509157 7 C s
161 -12.132509 6 C py 44 10.231365 2 C px
43 7.691980 2 C s 73 -7.135964 3 C px
45 -6.451656 2 C py 189 -6.247876 7 C px
276 -5.450941 13 H s 131 -4.725673 5 C px
Vector 76 Occ=0.000000D+00 E= 5.444833D-01
MO Center= 2.9D-01, -2.0D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.712240 7 C s 159 -19.126169 6 C s
101 18.563374 4 C s 189 12.177165 7 C px
73 -9.307178 3 C px 72 -8.954713 3 C s
45 -7.302758 2 C py 160 7.122227 6 C px
217 -5.209539 8 O s 131 4.846149 5 C px
Vector 77 Occ=0.000000D+00 E= 5.573183D-01
MO Center= 2.4D-01, 2.0D-01, 1.9D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.222470 7 C s 43 -36.412053 2 C s
130 -26.990418 5 C s 101 16.723400 4 C s
159 14.086010 6 C s 72 -10.684491 3 C s
102 -10.216188 4 C px 132 9.992817 5 C py
44 -9.055185 2 C px 161 8.988639 6 C py
Vector 78 Occ=0.000000D+00 E= 5.684443D-01
MO Center= -1.7D-01, -6.6D-01, 6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.134929 2 C s 159 -34.652165 6 C s
189 15.912813 7 C px 188 -11.199048 7 C s
190 -10.746002 7 C py 45 -7.110714 2 C py
101 -6.742320 4 C s 130 6.692347 5 C s
14 -5.820517 1 O s 102 5.727053 4 C px
Vector 79 Occ=0.000000D+00 E= 5.950673D-01
MO Center= -1.6D-01, -1.3D-01, 1.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.111566 3 C s 14 -5.728810 1 O s
39 4.895259 2 C s 159 -4.727636 6 C s
217 4.577236 8 O s 131 4.493969 5 C px
103 -4.283691 4 C py 43 3.899459 2 C s
74 3.907443 3 C py 44 -3.812388 2 C px
Vector 80 Occ=0.000000D+00 E= 5.997973D-01
MO Center= 5.5D-01, 2.2D-01, -8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.455950 4 C s 43 -13.731906 2 C s
155 7.660844 6 C s 130 -7.563372 5 C s
188 6.699678 7 C s 68 -6.568753 3 C s
184 5.712578 7 C s 159 -5.050644 6 C s
217 -4.931348 8 O s 72 4.513307 3 C s
Vector 81 Occ=0.000000D+00 E= 6.099462D-01
MO Center= 3.9D-01, 2.3D-01, -1.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.715605 2 C s 130 9.093619 5 C s
72 -8.605656 3 C s 159 -8.001958 6 C s
184 7.964798 7 C s 68 6.717362 3 C s
189 5.964936 7 C px 14 -5.853916 1 O s
39 5.756248 2 C s 160 4.919888 6 C px
Vector 82 Occ=0.000000D+00 E= 6.314573D-01
MO Center= 9.6D-01, 6.0D-01, -7.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.335687 2 C s 72 6.812524 3 C s
101 -6.654640 4 C s 159 -5.812949 6 C s
130 -4.906872 5 C s 102 4.594712 4 C px
160 4.390246 6 C px 131 -4.102872 5 C px
74 3.858971 3 C py 73 3.658453 3 C px
Vector 83 Occ=0.000000D+00 E= 6.412760D-01
MO Center= 9.9D-01, 8.0D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.852713 3 C s 101 -3.256726 4 C s
43 2.575458 2 C s 188 -2.404715 7 C s
159 2.057076 6 C s 102 1.748882 4 C px
68 -1.501960 3 C s 73 1.471995 3 C px
132 -1.323723 5 C py 74 1.271340 3 C py
Vector 84 Occ=0.000000D+00 E= 6.483560D-01
MO Center= -4.6D-01, 7.3D-01, 6.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.154201 3 C s 188 -14.222430 7 C s
159 13.513193 6 C s 160 -9.380319 6 C px
101 -9.107939 4 C s 189 -8.137982 7 C px
132 -7.043110 5 C py 73 6.885168 3 C px
102 6.594859 4 C px 97 6.242671 4 C s
Vector 85 Occ=0.000000D+00 E= 6.736740D-01
MO Center= 3.3D-01, 6.5D-01, -5.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.369269 4 C s 126 -10.289573 5 C s
68 -8.955951 3 C s 159 -8.999377 6 C s
101 6.376196 4 C s 73 -6.026779 3 C px
103 -5.734565 4 C py 155 5.651351 6 C s
74 5.171401 3 C py 246 -4.981822 10 H s
Vector 86 Occ=0.000000D+00 E= 6.844806D-01
MO Center= 3.4D-01, 8.3D-01, 2.0D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.682880 6 C s 43 9.524318 2 C s
189 6.199144 7 C px 126 -4.554665 5 C s
160 4.005572 6 C px 188 3.675082 7 C s
155 3.591484 6 C s 72 -3.563289 3 C s
161 2.924929 6 C py 190 -2.852326 7 C py
Vector 87 Occ=0.000000D+00 E= 6.933376D-01
MO Center= 5.9D-01, 2.7D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.420165 2 C s 159 -11.545219 6 C s
189 6.346700 7 C px 130 -5.975974 5 C s
101 -5.204664 4 C s 126 -4.457044 5 C s
184 -4.352190 7 C s 103 -4.154957 4 C py
190 -4.034244 7 C py 160 4.001987 6 C px
Vector 88 Occ=0.000000D+00 E= 6.976415D-01
MO Center= 4.9D-01, 2.0D-01, 8.4D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.119151 2 C s 159 -15.333601 6 C s
189 9.987986 7 C px 101 -7.979742 4 C s
130 -7.702292 5 C s 160 7.643680 6 C px
126 -6.208007 5 C s 190 -5.988949 7 C py
161 5.447602 6 C py 188 5.262077 7 C s
Vector 89 Occ=0.000000D+00 E= 7.200419D-01
MO Center= 5.9D-01, 3.4D-01, -3.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.358023 6 C s 188 8.228249 7 C s
43 -6.708677 2 C s 101 -6.663061 4 C s
132 6.423322 5 C py 68 -5.670095 3 C s
130 -5.212159 5 C s 39 5.128533 2 C s
155 -5.034918 6 C s 45 4.682040 2 C py
Vector 90 Occ=0.000000D+00 E= 7.288400D-01
MO Center= 4.3D-01, 7.2D-01, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.021052 6 C s 101 18.839574 4 C s
132 -14.761265 5 C py 72 13.191030 3 C s
160 -9.148631 6 C px 188 -8.183974 7 C s
102 8.015382 4 C px 103 -7.114757 4 C py
68 6.475500 3 C s 45 -6.035220 2 C py
Vector 91 Occ=0.000000D+00 E= 7.313974D-01
MO Center= 1.5D-01, 4.1D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.412489 6 C s 72 22.931500 3 C s
130 -16.684875 5 C s 101 -16.147592 4 C s
73 13.708744 3 C px 102 12.059446 4 C px
188 -9.974702 7 C s 45 9.087591 2 C py
189 -8.984851 7 C px 160 -8.855256 6 C px
Vector 92 Occ=0.000000D+00 E= 7.487072D-01
MO Center= 2.1D-01, 2.0D-01, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -29.773279 7 C s 43 28.096973 2 C s
130 26.321867 5 C s 101 -21.983298 4 C s
39 -13.688596 2 C s 44 9.914133 2 C px
103 8.400893 4 C py 126 -7.639130 5 C s
155 7.619434 6 C s 131 -7.574726 5 C px
Vector 93 Occ=0.000000D+00 E= 7.704369D-01
MO Center= 1.3D-01, 3.9D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.907010 7 C s 130 -5.275762 5 C s
159 -3.491870 6 C s 101 3.278401 4 C s
189 2.532900 7 C px 97 -2.137564 4 C s
103 -1.808360 4 C py 75 -1.773496 3 C pz
68 1.612091 3 C s 160 1.594506 6 C px
Vector 94 Occ=0.000000D+00 E= 7.752133D-01
MO Center= 7.7D-01, 3.4D-01, 8.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.504359 7 C s 130 -14.925130 5 C s
43 -7.186362 2 C s 101 6.335057 4 C s
160 5.713154 6 C px 189 5.691601 7 C px
44 -5.155654 2 C px 132 4.427602 5 C py
103 -4.298610 4 C py 161 3.652141 6 C py
Vector 95 Occ=0.000000D+00 E= 7.825539D-01
MO Center= 1.0D+00, 3.5D-01, -2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.200884 5 C s 188 -21.322884 7 C s
159 13.246833 6 C s 97 12.278409 4 C s
189 -9.861525 7 C px 101 -8.933020 4 C s
160 -8.692914 6 C px 126 -7.823938 5 C s
103 7.769341 4 C py 39 6.417102 2 C s
Vector 96 Occ=0.000000D+00 E= 7.861726D-01
MO Center= 5.0D-01, 4.1D-01, -2.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.576345 4 C s 159 5.594728 6 C s
126 -4.773818 5 C s 101 -4.393451 4 C s
102 -3.653965 4 C px 131 3.461816 5 C px
132 3.139336 5 C py 127 3.084882 5 C px
130 3.034695 5 C s 99 -2.735417 4 C py
Vector 97 Occ=0.000000D+00 E= 7.991519D-01
MO Center= 7.1D-01, 8.4D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.114155 2 C s 188 -25.264207 7 C s
130 20.871972 5 C s 101 -18.688047 4 C s
97 13.254203 4 C s 131 -12.299636 5 C px
184 9.833249 7 C s 39 -9.575902 2 C s
74 9.250296 3 C py 126 -8.789081 5 C s
Vector 98 Occ=0.000000D+00 E= 8.082895D-01
MO Center= 9.7D-01, 8.7D-01, -5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.839113 4 C px 188 -11.405486 7 C s
39 10.945711 2 C s 72 10.595779 3 C s
132 -9.646269 5 C py 43 8.628127 2 C s
160 -7.066044 6 C px 126 6.321070 5 C s
103 6.131104 4 C py 255 -6.160082 11 H s
Vector 99 Occ=0.000000D+00 E= 8.149006D-01
MO Center= 1.2D+00, 6.6D-01, -3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -25.909792 6 C s 130 25.763352 5 C s
72 -21.227962 3 C s 43 19.140913 2 C s
73 -15.678326 3 C px 126 -14.150856 5 C s
131 -14.130363 5 C px 68 12.118662 3 C s
45 -11.680522 2 C py 155 11.202300 6 C s
Vector 100 Occ=0.000000D+00 E= 8.191094D-01
MO Center= 4.7D-01, -1.3D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.840397 6 C s 72 12.377234 3 C s
160 -9.510280 6 C px 101 -8.490624 4 C s
73 8.356745 3 C px 188 -7.203222 7 C s
39 -6.544394 2 C s 43 -6.525135 2 C s
102 6.252764 4 C px 130 -6.016186 5 C s
Vector 101 Occ=0.000000D+00 E= 8.271601D-01
MO Center= 8.1D-01, 1.6D-01, -2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.615179 2 C s 159 -14.424784 6 C s
160 13.841200 6 C px 101 -11.225753 4 C s
68 -10.079216 3 C s 184 -7.557592 7 C s
39 7.274544 2 C s 189 7.248691 7 C px
132 6.872871 5 C py 44 6.585514 2 C px
Vector 102 Occ=0.000000D+00 E= 8.312865D-01
MO Center= 1.5D-01, -3.9D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.981288 7 C s 101 14.994061 4 C s
159 -9.643414 6 C s 188 6.991489 7 C s
97 -6.700836 4 C s 39 -6.666881 2 C s
126 6.564380 5 C s 43 -6.214770 2 C s
103 -5.894762 4 C py 161 -5.681991 6 C py
Vector 103 Occ=0.000000D+00 E= 8.585047D-01
MO Center= 3.8D-01, 2.6D-01, 4.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.725012 7 C s 155 -5.165322 6 C s
130 3.990518 5 C s 185 2.501240 7 C px
188 -2.491871 7 C s 72 -2.238088 3 C s
43 -2.072784 2 C s 102 -1.958693 4 C px
156 1.897812 6 C px 161 -1.566298 6 C py
Vector 104 Occ=0.000000D+00 E= 8.684779D-01
MO Center= 7.2D-01, 6.0D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.288945 7 C s 155 -5.312898 6 C s
72 -3.869180 3 C s 132 3.687428 5 C py
184 3.086233 7 C s 160 2.882579 6 C px
102 -2.773086 4 C px 130 -2.729541 5 C s
189 2.730157 7 C px 97 2.690510 4 C s
Vector 105 Occ=0.000000D+00 E= 8.796925D-01
MO Center= 4.7D-01, 8.0D-03, -5.5D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.459802 7 C s 72 -10.573933 3 C s
130 -10.482376 5 C s 43 -9.666228 2 C s
68 9.624771 3 C s 132 9.155550 5 C py
102 -7.934718 4 C px 160 7.580600 6 C px
184 -7.144728 7 C s 101 7.021488 4 C s
Vector 106 Occ=0.000000D+00 E= 8.965933D-01
MO Center= 4.4D-01, 2.3D-01, -1.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.251528 7 C s 155 -8.154744 6 C s
72 -7.052056 3 C s 39 5.782379 2 C s
132 5.454999 5 C py 102 -4.458802 4 C px
160 4.442134 6 C px 189 4.042366 7 C px
185 3.250268 7 C px 68 -2.869412 3 C s
Vector 107 Occ=0.000000D+00 E= 9.269530D-01
MO Center= -3.3D-01, 3.2D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.702599 7 C s 130 -8.393530 5 C s
155 -7.649636 6 C s 39 5.660947 2 C s
132 4.224510 5 C py 161 4.149725 6 C py
160 4.079124 6 C px 40 3.622473 2 C px
68 -3.178705 3 C s 189 3.032904 7 C px
Vector 108 Occ=0.000000D+00 E= 9.373627D-01
MO Center= 9.3D-01, 2.8D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.644410 4 C s 159 -9.804516 6 C s
155 9.540719 6 C s 72 9.201346 3 C s
126 -9.200189 5 C s 39 9.131712 2 C s
68 -8.644690 3 C s 103 -8.609583 4 C py
130 -8.146430 5 C s 132 -7.332644 5 C py
Vector 109 Occ=0.000000D+00 E= 9.510023D-01
MO Center= 6.2D-01, 5.6D-01, -5.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.382334 2 C s 72 -8.746843 3 C s
184 -8.545715 7 C s 159 8.298311 6 C s
101 -7.630419 4 C s 132 7.274079 5 C py
68 -7.051136 3 C s 41 6.938155 2 C py
128 -6.704171 5 C py 156 -6.458290 6 C px
Vector 110 Occ=0.000000D+00 E= 9.572739D-01
MO Center= 3.1D-01, 1.5D-01, 1.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.426201 4 C s 97 -4.480745 4 C s
159 -4.299581 6 C s 68 4.219317 3 C s
126 3.227999 5 C s 132 -3.009637 5 C py
41 -2.947058 2 C py 39 -2.927800 2 C s
72 2.908962 3 C s 130 -2.488521 5 C s
Vector 111 Occ=0.000000D+00 E= 9.982643D-01
MO Center= -1.2D-01, 6.0D-02, 1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.750940 4 C s 159 -6.688357 6 C s
68 4.171702 3 C s 161 -3.903996 6 C py
43 -3.553259 2 C s 45 -3.491320 2 C py
41 -3.458525 2 C py 155 3.142089 6 C s
186 -2.919808 7 C py 217 -2.902125 8 O s
Vector 112 Occ=0.000000D+00 E= 1.013149D+00
MO Center= 8.8D-02, 4.3D-01, 3.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.362470 4 C s 159 -14.485079 6 C s
39 11.257759 2 C s 73 -9.773735 3 C px
72 -9.586759 3 C s 184 9.404427 7 C s
130 8.138307 5 C s 45 -6.349633 2 C py
102 -6.127695 4 C px 188 5.864982 7 C s
Vector 113 Occ=0.000000D+00 E= 1.040558D+00
MO Center= 1.8D-01, 3.3D-01, -5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.890658 4 C s 43 -2.862471 2 C s
68 -2.844193 3 C s 41 2.182171 2 C py
39 2.150643 2 C s 184 2.060601 7 C s
70 1.541767 3 C py 71 -1.500584 3 C pz
187 -1.397019 7 C pz 42 1.383715 2 C pz
Vector 114 Occ=0.000000D+00 E= 1.069499D+00
MO Center= -4.8D-01, 5.5D-01, 2.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.808134 2 C s 188 8.554333 7 C s
39 7.807816 2 C s 189 7.363243 7 C px
160 6.246930 6 C px 72 -5.870579 3 C s
159 -5.614739 6 C s 69 -5.323947 3 C px
14 -5.058173 1 O s 161 5.017131 6 C py
Vector 115 Occ=0.000000D+00 E= 1.092152D+00
MO Center= -6.6D-02, -4.6D-01, 6.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.937922 5 C s 43 -13.584242 2 C s
185 -13.442648 7 C px 41 13.195517 2 C py
188 12.443475 7 C s 159 9.871224 6 C s
68 -8.344171 3 C s 155 7.963081 6 C s
39 -6.663426 2 C s 156 -5.943588 6 C px
Vector 116 Occ=0.000000D+00 E= 1.112810D+00
MO Center= 1.9D-01, 9.5D-02, -6.9D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.867396 4 C s 43 -8.414056 2 C s
186 -7.454410 7 C py 188 6.454274 7 C s
130 -5.928208 5 C s 217 -5.944889 8 O s
157 4.795198 6 C py 99 4.454586 4 C py
155 3.775711 6 C s 97 -3.624909 4 C s
Vector 117 Occ=0.000000D+00 E= 1.128899D+00
MO Center= -9.7D-02, 2.3D-01, -1.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.054683 2 C s 101 -11.039840 4 C s
40 -9.174703 2 C px 14 -8.784472 1 O s
68 8.675731 3 C s 130 8.336997 5 C s
126 -5.575875 5 C s 103 5.439244 4 C py
72 -5.358190 3 C s 157 4.998176 6 C py
Vector 118 Occ=0.000000D+00 E= 1.147181D+00
MO Center= 8.3D-01, 5.8D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 4.778577 7 C py 130 4.008741 5 C s
101 -3.945546 4 C s 97 3.901673 4 C s
188 -3.911024 7 C s 184 3.806325 7 C s
39 -3.758207 2 C s 41 2.672921 2 C py
43 2.427559 2 C s 159 2.143604 6 C s
Vector 119 Occ=0.000000D+00 E= 1.170338D+00
MO Center= 4.6D-01, 2.5D-01, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.516311 2 C s 97 -5.423108 4 C s
186 -5.071530 7 C py 41 -4.252043 2 C py
184 -4.200743 7 C s 101 3.862601 4 C s
159 -3.817841 6 C s 68 3.119869 3 C s
155 -2.440243 6 C s 99 2.230534 4 C py
Vector 120 Occ=0.000000D+00 E= 1.186833D+00
MO Center= 9.4D-01, 2.2D-01, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.456628 2 C s 101 3.086149 4 C s
159 -2.046882 6 C s 186 -1.747680 7 C py
73 -1.547186 3 C px 72 -1.501271 3 C s
156 1.444955 6 C px 97 -1.408714 4 C s
40 1.279892 2 C px 127 -1.274435 5 C px
Vector 121 Occ=0.000000D+00 E= 1.196122D+00
MO Center= 4.0D-01, 7.0D-01, -7.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.685011 7 C s 72 -4.237428 3 C s
101 3.924594 4 C s 126 3.702352 5 C s
10 3.421228 1 O s 184 3.100509 7 C s
73 -2.721075 3 C px 102 -2.691148 4 C px
43 -2.601724 2 C s 132 2.224179 5 C py
Vector 122 Occ=0.000000D+00 E= 1.214730D+00
MO Center= 2.0D-01, 4.3D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.419139 7 C s 184 4.523361 7 C s
72 -4.187228 3 C s 10 4.116811 1 O s
130 -3.669993 5 C s 14 -3.577017 1 O s
101 3.516301 4 C s 43 -3.367938 2 C s
132 3.239270 5 C py 44 -3.082664 2 C px
Vector 123 Occ=0.000000D+00 E= 1.236656D+00
MO Center= -1.9D+00, -1.8D-02, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.748636 4 C s 126 -8.310385 5 C s
14 8.092762 1 O s 155 7.988642 6 C s
68 -7.118109 3 C s 44 6.757692 2 C px
130 5.494757 5 C s 72 -5.435927 3 C s
184 -5.014571 7 C s 186 -4.758836 7 C py
Vector 124 Occ=0.000000D+00 E= 1.258110D+00
MO Center= 1.5D-01, -7.2D-02, -6.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.735352 7 C s 43 -7.826959 2 C s
97 7.492756 4 C s 155 6.132433 6 C s
159 5.684098 6 C s 72 -5.536366 3 C s
68 -4.837009 3 C s 132 4.676310 5 C py
102 -3.903370 4 C px 126 -3.857910 5 C s
Vector 125 Occ=0.000000D+00 E= 1.270499D+00
MO Center= 4.9D-01, 5.0D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.243813 3 C s 97 -11.600731 4 C s
43 9.294535 2 C s 188 -8.084212 7 C s
130 6.847271 5 C s 126 5.907146 5 C s
39 -4.682387 2 C s 101 -4.643788 4 C s
98 4.306065 4 C px 70 -4.052400 3 C py
Vector 126 Occ=0.000000D+00 E= 1.276132D+00
MO Center= -8.2D-01, -1.0D+00, 2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.587309 6 C s 126 -16.863173 5 C s
39 15.482472 2 C s 97 15.356363 4 C s
68 -15.038817 3 C s 184 -14.002700 7 C s
40 8.648036 2 C px 186 -8.257129 7 C py
127 7.012390 5 C px 99 -6.922410 4 C py
Vector 127 Occ=0.000000D+00 E= 1.281159D+00
MO Center= -3.2D-01, -8.8D-03, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.310626 3 C s 39 -23.625756 2 C s
97 -23.101267 4 C s 126 23.074941 5 C s
155 -22.148739 6 C s 184 18.475967 7 C s
127 -11.620636 5 C px 40 -11.011716 2 C px
70 -10.258783 3 C py 99 9.473570 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295838D+00
MO Center= -5.4D-02, 5.1D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.924874 2 C s 43 -11.068501 2 C s
184 -10.413878 7 C s 188 9.590682 7 C s
101 8.821299 4 C s 155 8.162487 6 C s
130 -6.977217 5 C s 10 -6.327795 1 O s
68 -6.292208 3 C s 97 6.251478 4 C s
Vector 129 Occ=0.000000D+00 E= 1.306205D+00
MO Center= 2.0D-01, -1.2D-01, 2.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -23.102680 5 C s 184 -22.855557 7 C s
97 21.124856 4 C s 155 21.089464 6 C s
39 17.016813 2 C s 68 -15.881770 3 C s
127 10.795437 5 C px 130 -10.313835 5 C s
99 -10.253603 4 C py 157 10.053606 6 C py
Vector 130 Occ=0.000000D+00 E= 1.334378D+00
MO Center= -5.9D-01, 3.1D-01, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.296068 3 C s 188 11.928083 7 C s
39 -8.813486 2 C s 126 8.823131 5 C s
72 -8.163720 3 C s 155 -8.065809 6 C s
97 -7.849894 4 C s 160 7.660695 6 C px
70 -6.832454 3 C py 132 6.805569 5 C py
Vector 131 Occ=0.000000D+00 E= 1.347872D+00
MO Center= -4.2D-01, 2.6D-01, 9.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.376514 3 C s 155 -8.861169 6 C s
184 7.827616 7 C s 40 -7.245787 2 C px
10 -5.561399 1 O s 70 -5.034946 3 C py
185 4.716055 7 C px 64 -4.228500 3 C s
156 4.166932 6 C px 44 -4.055242 2 C px
Vector 132 Occ=0.000000D+00 E= 1.358571D+00
MO Center= -7.0D-01, -1.5D+00, 7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.143513 3 C s 155 -3.099830 6 C s
191 2.765179 7 C pz 101 -2.381047 4 C s
43 2.366962 2 C s 46 -2.237014 2 C pz
216 1.994480 8 O pz 189 1.931460 7 C px
14 -1.909570 1 O s 70 -1.791049 3 C py
Vector 133 Occ=0.000000D+00 E= 1.377063D+00
MO Center= 1.6D-02, 3.6D-01, -3.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.121009 4 C s 184 -11.111786 7 C s
43 7.542078 2 C s 101 -7.483505 4 C s
10 7.048762 1 O s 40 5.930259 2 C px
69 -5.906765 3 C px 155 -4.917566 6 C s
39 -4.399867 2 C s 68 -4.307546 3 C s
Vector 134 Occ=0.000000D+00 E= 1.381628D+00
MO Center= 6.7D-01, 2.0D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.068771 2 C s 126 15.922722 5 C s
159 -11.914544 6 C s 39 -10.011682 2 C s
101 -5.294876 4 C s 160 4.821164 6 C px
189 4.315129 7 C px 127 -4.229642 5 C px
98 -4.091133 4 C px 102 3.704271 4 C px
Vector 135 Occ=0.000000D+00 E= 1.402810D+00
MO Center= 5.3D-01, 1.1D-01, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.876275 6 C s 155 -2.064907 6 C s
43 -1.930349 2 C s 101 -1.909943 4 C s
113 1.590900 4 C dxz 173 1.432941 6 C dyz
200 1.378294 7 C dxz 171 1.369644 6 C dxz
39 -1.289352 2 C s 84 1.227726 3 C dxz
Vector 136 Occ=0.000000D+00 E= 1.421942D+00
MO Center= 2.4D-01, 1.5D-01, 7.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.038396 6 C s 126 6.617746 5 C s
155 -5.801917 6 C s 39 -5.473924 2 C s
130 -5.369499 5 C s 101 -4.866773 4 C s
68 4.805259 3 C s 188 3.787367 7 C s
43 -3.446950 2 C s 186 2.855122 7 C py
Vector 137 Occ=0.000000D+00 E= 1.427689D+00
MO Center= 2.1D-01, -5.1D-02, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.316548 4 C s 101 -7.832631 4 C s
159 6.415847 6 C s 130 -6.187452 5 C s
126 4.311338 5 C s 128 -4.145262 5 C py
184 3.999235 7 C s 10 -3.902228 1 O s
156 -3.698215 6 C px 73 3.625229 3 C px
Vector 138 Occ=0.000000D+00 E= 1.433455D+00
MO Center= -5.3D-01, -1.4D+00, 2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.802575 6 C s 43 22.274787 2 C s
189 12.335164 7 C px 160 6.098956 6 C px
190 -5.596984 7 C py 45 -5.236229 2 C py
39 -4.930908 2 C s 97 -4.571041 4 C s
126 3.872867 5 C s 72 -3.312343 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440941D+00
MO Center= 1.0D+00, 1.6D-02, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.390930 5 C s 43 -14.279771 2 C s
155 -13.974021 6 C s 97 -12.723409 4 C s
72 10.840416 3 C s 159 10.005807 6 C s
130 -9.396903 5 C s 68 6.821858 3 C s
99 6.451442 4 C py 156 6.414838 6 C px
Vector 140 Occ=0.000000D+00 E= 1.458453D+00
MO Center= 1.2D-01, 1.3D-01, -1.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.887690 6 C s 130 2.625826 5 C s
68 -2.334899 3 C s 188 -2.341559 7 C s
159 -1.884384 6 C s 126 -1.678652 5 C s
43 1.597910 2 C s 142 1.530996 5 C dxz
39 1.522878 2 C s 202 1.315415 7 C dyz
Vector 141 Occ=0.000000D+00 E= 1.472785D+00
MO Center= 7.8D-01, 7.7D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.998130 4 C s 68 -10.190446 3 C s
39 10.111415 2 C s 184 -8.182072 7 C s
40 5.621722 2 C px 186 -5.105735 7 C py
101 -3.464325 4 C s 70 3.358731 3 C py
69 -3.251013 3 C px 130 -3.017040 5 C s
Vector 142 Occ=0.000000D+00 E= 1.497300D+00
MO Center= 5.9D-01, 5.9D-01, -4.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.799049 4 C s 126 -18.923996 5 C s
155 17.871740 6 C s 68 -17.219805 3 C s
188 -15.838689 7 C s 69 -14.537368 3 C px
72 13.995220 3 C s 98 -13.931936 4 C px
43 13.810893 2 C s 159 -11.183487 6 C s
Vector 143 Occ=0.000000D+00 E= 1.500507D+00
MO Center= 9.5D-01, 7.4D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.936693 7 C s 68 -6.052652 3 C s
97 -6.023717 4 C s 41 5.834606 2 C py
156 5.751041 6 C px 128 5.037688 5 C py
188 -4.630946 7 C s 186 3.660484 7 C py
126 -3.349022 5 C s 69 3.115590 3 C px
Vector 144 Occ=0.000000D+00 E= 1.514431D+00
MO Center= 8.5D-01, 3.2D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.291198 2 C s 188 6.287278 7 C s
184 -5.239842 7 C s 43 -4.872438 2 C s
72 -4.661555 3 C s 101 4.323107 4 C s
126 -3.953236 5 C s 186 -3.891828 7 C py
98 3.775435 4 C px 69 3.170427 3 C px
Vector 145 Occ=0.000000D+00 E= 1.518828D+00
MO Center= 6.6D-01, -1.5D-01, -1.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.741671 7 C s 155 15.351057 6 C s
126 -12.973072 5 C s 186 -10.051090 7 C py
159 -9.744258 6 C s 39 8.358777 2 C s
68 8.195191 3 C s 41 -8.151861 2 C py
157 6.835057 6 C py 189 5.534467 7 C px
Vector 146 Occ=0.000000D+00 E= 1.538049D+00
MO Center= 9.1D-01, 5.0D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -18.529606 4 C s 68 18.393173 3 C s
126 17.306844 5 C s 39 -12.203145 2 C s
99 10.082282 4 C py 40 -8.255783 2 C px
70 -8.192882 3 C py 213 6.517859 8 O s
127 -6.069245 5 C px 128 5.981398 5 C py
Vector 147 Occ=0.000000D+00 E= 1.546106D+00
MO Center= -1.6D-02, 6.7D-01, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.472289 6 C s 43 -10.175873 2 C s
39 -7.933485 2 C s 185 -5.909582 7 C px
159 5.838947 6 C s 72 -5.468345 3 C s
156 -5.250304 6 C px 102 -5.041070 4 C px
188 4.763693 7 C s 74 -4.379535 3 C py
Vector 148 Occ=0.000000D+00 E= 1.575470D+00
MO Center= 3.6D-01, 5.4D-02, -5.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.708919 2 C s 188 15.084649 7 C s
68 -10.214346 3 C s 160 10.246015 6 C px
130 -7.402221 5 C s 189 6.971299 7 C px
159 -6.693888 6 C s 72 -6.547034 3 C s
10 6.387648 1 O s 40 6.238407 2 C px
Vector 149 Occ=0.000000D+00 E= 1.593706D+00
MO Center= -7.1D-01, 8.7D-01, 4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.056511 6 C s 130 8.994024 5 C s
41 6.850576 2 C py 73 -5.612379 3 C px
97 5.458401 4 C s 186 5.449493 7 C py
70 4.391747 3 C py 72 -4.163737 3 C s
101 4.167593 4 C s 184 4.133511 7 C s
Vector 150 Occ=0.000000D+00 E= 1.609072D+00
MO Center= 9.1D-01, -1.3D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.015807 2 C s 186 -14.434412 7 C py
40 12.139453 2 C px 184 -11.304688 7 C s
213 -10.368457 8 O s 68 -9.956791 3 C s
43 -8.905077 2 C s 155 8.824292 6 C s
126 7.099086 5 C s 10 6.455970 1 O s
Vector 151 Occ=0.000000D+00 E= 1.637448D+00
MO Center= 4.5D-01, 3.0D-01, -4.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.452471 2 C s 68 -18.361313 3 C s
184 -17.222151 7 C s 43 -11.695948 2 C s
97 10.775043 4 C s 155 10.507194 6 C s
130 -10.329690 5 C s 188 10.101396 7 C s
131 7.271775 5 C px 101 5.756994 4 C s
Vector 152 Occ=0.000000D+00 E= 1.649129D+00
MO Center= 1.7D-02, 2.3D-01, 3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.815854 2 C s 185 -14.225957 7 C px
188 13.944109 7 C s 155 12.328561 6 C s
184 -11.852110 7 C s 156 -11.126407 6 C px
130 -10.508121 5 C s 41 9.823758 2 C py
101 9.427438 4 C s 70 8.253456 3 C py
Vector 153 Occ=0.000000D+00 E= 1.661152D+00
MO Center= 3.7D-01, 1.9D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.468302 4 C s 155 -6.117837 6 C s
68 -5.866582 3 C s 126 4.776992 5 C s
39 4.460293 2 C s 72 4.442712 3 C s
101 -4.420208 4 C s 159 4.211255 6 C s
184 3.649176 7 C s 41 3.387454 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668433D+00
MO Center= 3.6D-01, 6.1D-01, -8.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.578981 6 C s 155 -12.103455 6 C s
101 -11.366061 4 C s 184 9.079899 7 C s
97 8.743305 4 C s 68 -8.141392 3 C s
72 7.886602 3 C s 73 7.322656 3 C px
188 -7.320376 7 C s 45 6.499108 2 C py
Vector 155 Occ=0.000000D+00 E= 1.701351D+00
MO Center= 9.7D-01, 3.9D-01, -8.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.811309 5 C dxz 115 -2.445567 4 C dyz
173 1.965058 6 C dyz 86 1.588163 3 C dyz
133 1.290169 5 C pz 184 1.294198 7 C s
162 -1.250119 6 C pz 113 -1.218203 4 C dxz
75 1.197434 3 C pz 191 1.197971 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.710164D+00
MO Center= 7.2D-01, 1.0D-02, -8.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.261847 5 C s 43 17.097800 2 C s
159 -9.696648 6 C s 188 -9.678357 7 C s
72 -7.664007 3 C s 131 -7.249882 5 C px
184 6.822641 7 C s 68 6.589584 3 C s
45 -6.098660 2 C py 73 -5.758257 3 C px
Vector 157 Occ=0.000000D+00 E= 1.730685D+00
MO Center= 5.3D-01, -1.1D-01, -5.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 30.330100 6 C s 184 -30.138382 7 C s
68 -27.513910 3 C s 126 -26.884461 5 C s
39 26.440550 2 C s 97 22.767491 4 C s
101 -12.092991 4 C s 188 -11.758198 7 C s
185 -11.371950 7 C px 130 11.272812 5 C s
Vector 158 Occ=0.000000D+00 E= 1.817401D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.618798 6 C s 72 5.882378 3 C s
160 -5.299694 6 C px 43 -5.225137 2 C s
73 4.459987 3 C px 45 4.244175 2 C py
131 4.216654 5 C px 130 -3.434225 5 C s
189 -3.257536 7 C px 102 3.156661 4 C px
Vector 159 Occ=0.000000D+00 E= 1.846375D+00
MO Center= -1.7D-01, -1.6D-01, 2.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.882597 2 C s 184 -15.118736 7 C s
126 -10.835597 5 C s 68 -10.602205 3 C s
97 10.606692 4 C s 186 -10.608630 7 C py
155 8.647779 6 C s 188 -8.527992 7 C s
40 7.927964 2 C px 157 7.181028 6 C py
Vector 160 Occ=0.000000D+00 E= 1.896593D+00
MO Center= 6.2D-02, -7.3D-01, -4.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.094114 2 C s 68 -10.001707 3 C s
155 9.001026 6 C s 184 -5.625367 7 C s
213 -5.548000 8 O s 186 -5.477176 7 C py
126 -5.093183 5 C s 40 4.977587 2 C px
97 4.558984 4 C s 101 4.560703 4 C s
Vector 161 Occ=0.000000D+00 E= 1.933251D+00
MO Center= -5.1D-01, -4.6D-01, 7.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.603064 6 C s 43 -3.537433 2 C s
72 3.131956 3 C s 130 -2.494209 5 C s
83 2.426379 3 C dxy 73 2.217383 3 C px
160 -1.850750 6 C px 45 1.837553 2 C py
172 1.747732 6 C dyy 244 1.748596 10 H s
Vector 162 Occ=0.000000D+00 E= 1.952136D+00
MO Center= -3.6D-01, -2.7D-01, 8.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.301616 6 C s 39 5.486737 2 C s
68 -5.129304 3 C s 159 -4.441174 6 C s
126 -4.025459 5 C s 184 -3.691596 7 C s
40 3.441684 2 C px 185 -3.264298 7 C px
213 -3.071458 8 O s 186 -2.995703 7 C py
Vector 163 Occ=0.000000D+00 E= 2.033035D+00
MO Center= -6.4D-01, -4.2D-01, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.233796 7 C s 68 -3.764242 3 C s
72 -3.623789 3 C s 132 3.310314 5 C py
160 3.246356 6 C px 130 -3.188461 5 C s
56 2.717731 2 C dyy 82 -2.689595 3 C dxx
97 2.599401 4 C s 161 2.579613 6 C py
Vector 164 Occ=0.000000D+00 E= 2.081602D+00
MO Center= -1.3D+00, -2.0D-01, 1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.404995 2 C s 26 1.698142 1 O dxz
101 -1.684976 4 C s 55 1.619151 2 C dxz
68 1.478901 3 C s 188 -1.461122 7 C s
97 -1.170298 4 C s 41 -0.986834 2 C py
231 0.921906 8 O dyz 72 0.854394 3 C s
Vector 165 Occ=0.000000D+00 E= 2.092198D+00
MO Center= 8.4D-01, 7.4D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.354254 3 C s 155 -5.134392 6 C s
39 -4.746180 2 C s 98 4.713908 4 C px
186 4.429173 7 C py 184 4.252541 7 C s
128 -4.184226 5 C py 69 4.114533 3 C px
141 -3.884277 5 C dxy 112 3.724533 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.114751D+00
MO Center= -9.7D-01, -2.0D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.307677 2 C py 130 -3.076359 5 C s
101 -3.016108 4 C s 43 2.870676 2 C s
188 2.650971 7 C s 161 2.048515 6 C py
128 -1.942961 5 C py 57 1.871533 2 C dyz
185 -1.828425 7 C px 69 1.780736 3 C px
Vector 167 Occ=0.000000D+00 E= 2.150232D+00
MO Center= 9.8D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.633072 4 C s 68 -7.389948 3 C s
112 -5.824242 4 C dxy 83 -5.478213 3 C dxy
126 -4.726192 5 C s 141 -3.739359 5 C dxy
69 -3.480206 3 C px 39 3.326145 2 C s
40 3.016924 2 C px 99 -2.993313 4 C py
Vector 168 Occ=0.000000D+00 E= 2.164479D+00
MO Center= 1.5D+00, 2.0D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.035062 5 C s 155 -8.504247 6 C s
97 -7.406972 4 C s 143 5.289883 5 C dyy
130 5.084626 5 C s 157 -4.984240 6 C py
68 4.870961 3 C s 39 -4.362121 2 C s
127 -4.157549 5 C px 99 3.978791 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257833D+00
MO Center= -1.7D-01, -3.4D-01, 1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.125674 4 C s 155 9.140828 6 C s
68 -8.783956 3 C s 43 -8.279519 2 C s
40 7.816016 2 C px 126 -7.725080 5 C s
97 6.909411 4 C s 188 6.754325 7 C s
186 -5.770950 7 C py 39 5.593313 2 C s
Vector 170 Occ=0.000000D+00 E= 2.365783D+00
MO Center= -9.6D-02, 2.3D-01, -4.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.292018 11 H s 244 -6.447531 10 H s
114 -6.208300 4 C dyy 112 -5.718259 4 C dxy
83 -5.568911 3 C dxy 97 5.069409 4 C s
93 -4.950395 4 C s 85 4.880089 3 C dyy
68 -4.047496 3 C s 64 3.878278 3 C s
Vector 171 Occ=0.000000D+00 E= 2.371445D+00
MO Center= -4.0D-01, -4.9D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 5.969037 11 H s 114 -5.394256 4 C dyy
93 -4.602932 4 C s 112 -4.518206 4 C dxy
140 4.404106 5 C dxx 97 3.973692 4 C s
264 -3.762376 12 H s 244 -3.550353 10 H s
126 -3.455041 5 C s 122 3.285401 5 C s
Vector 172 Occ=0.000000D+00 E= 2.393481D+00
MO Center= -3.1D-01, -3.4D-02, -3.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.983059 5 C dxx 264 -7.862690 12 H s
122 7.016738 5 C s 114 -6.120028 4 C dyy
254 6.131362 11 H s 130 6.077651 5 C s
126 -5.740667 5 C s 172 -5.595965 6 C dyy
93 -5.559219 4 C s 274 4.697110 13 H s
Vector 173 Occ=0.000000D+00 E= 2.486488D+00
MO Center= -1.2D+00, 1.5D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.435932 1 O s 101 -8.947376 4 C s
140 8.150397 5 C dxx 43 7.538095 2 C s
264 -7.227759 12 H s 234 -6.974170 9 H s
274 6.324479 13 H s 172 -5.642868 6 C dyy
122 5.597546 5 C s 126 -5.581899 5 C s
Vector 174 Occ=0.000000D+00 E= 2.535618D+00
MO Center= -8.5D-01, 2.4D-02, 7.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.515374 1 O s 126 5.919309 5 C s
140 -5.014197 5 C dxx 264 4.823364 12 H s
155 -3.946960 6 C s 130 3.830701 5 C s
254 -3.848126 11 H s 112 3.704529 4 C dxy
72 -3.322602 3 C s 39 -3.274446 2 C s
Vector 175 Occ=0.000000D+00 E= 2.640048D+00
MO Center= -7.6D-01, 4.3D-01, 7.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.799601 3 C s 83 11.441956 3 C dxy
97 -10.699941 4 C s 39 -10.030582 2 C s
126 10.071943 5 C s 130 -9.975086 5 C s
244 9.892901 10 H s 112 9.124254 4 C dxy
155 -8.487850 6 C s 254 -8.445100 11 H s
Vector 176 Occ=0.000000D+00 E= 2.699818D+00
MO Center= -5.3D-01, -1.3D-01, 4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.371895 6 C dxy 274 7.588318 13 H s
199 6.924346 7 C dxy 10 -6.735840 1 O s
126 -6.687862 5 C s 264 -6.108764 12 H s
140 6.041667 5 C dxx 155 5.837706 6 C s
172 -4.279120 6 C dyy 72 -3.741419 3 C s
Vector 177 Occ=0.000000D+00 E= 2.798932D+00
MO Center= 4.9D-01, 3.8D-01, -5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.205283 5 C s 170 -0.874821 6 C dxy
199 -0.798575 7 C dxy 10 0.773220 1 O s
155 -0.774304 6 C s 67 0.626160 3 C pz
274 -0.604058 13 H s 73 -0.598024 3 C px
125 0.600842 5 C pz 38 0.590486 2 C pz
Vector 178 Occ=0.000000D+00 E= 2.809581D+00
MO Center= -9.6D-01, -8.6D-01, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.061030 2 C s 188 -6.778273 7 C s
155 6.329626 6 C s 159 -5.405222 6 C s
72 4.442836 3 C s 199 4.435505 7 C dxy
126 -4.087056 5 C s 170 4.089953 6 C dxy
68 -3.419743 3 C s 132 -3.362578 5 C py
Vector 179 Occ=0.000000D+00 E= 2.833058D+00
MO Center= -7.2D-01, -1.5D+00, 6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.049216 8 O s 186 7.012913 7 C py
39 -5.714667 2 C s 10 -5.188085 1 O s
215 5.096237 8 O py 40 -4.774613 2 C px
155 -4.714445 6 C s 185 4.536906 7 C px
180 -4.455418 7 C s 201 -4.144268 7 C dyy
Vector 180 Occ=0.000000D+00 E= 2.929583D+00
MO Center= -1.3D+00, 2.7D-02, 6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.566280 6 C s 101 -4.984954 4 C s
188 -4.787718 7 C s 189 -4.344239 7 C px
54 3.076930 2 C dxy 201 2.669655 7 C dyy
213 -2.417557 8 O s 130 2.155735 5 C s
44 2.127022 2 C px 198 -1.826639 7 C dxx
Vector 181 Occ=0.000000D+00 E= 2.978029D+00
MO Center= 1.0D+00, 5.7D-01, -9.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.973708 7 C s 101 1.579553 4 C s
159 -1.220090 6 C s 125 1.136515 5 C pz
189 1.091373 7 C px 130 -0.907532 5 C s
44 -0.890643 2 C px 67 -0.879713 3 C pz
121 -0.844653 5 C pz 68 0.837307 3 C s
Vector 182 Occ=0.000000D+00 E= 2.990623D+00
MO Center= 1.4D+00, 9.5D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.266934 5 C s 254 3.230347 11 H s
264 3.019248 12 H s 101 2.964853 4 C s
213 -2.867221 8 O s 184 2.627240 7 C s
244 2.429012 10 H s 40 -2.176851 2 C px
188 -2.052662 7 C s 10 -1.992455 1 O s
Vector 183 Occ=0.000000D+00 E= 2.994507D+00
MO Center= 1.1D+00, 7.3D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.045016 4 C s 188 1.279188 7 C s
96 1.207885 4 C pz 68 1.030952 3 C s
159 -1.016410 6 C s 92 -0.883847 4 C pz
154 -0.851894 6 C pz 10 -0.822862 1 O s
244 0.820211 10 H s 40 -0.781112 2 C px
Vector 184 Occ=0.000000D+00 E= 3.016553D+00
MO Center= 3.6D-02, 4.8D-02, 7.3D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.267478 2 C pz 154 -0.936628 6 C pz
34 -0.898435 2 C pz 150 0.696267 6 C pz
43 0.642157 2 C s 188 -0.531900 7 C s
67 -0.518335 3 C pz 84 0.472103 3 C dxz
183 0.430445 7 C pz 200 0.420749 7 C dxz
Vector 185 Occ=0.000000D+00 E= 3.080297D+00
MO Center= -1.9D-01, -2.9D-01, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.216794 4 C s 68 1.886026 3 C s
188 1.738127 7 C s 183 1.376936 7 C pz
159 -1.310028 6 C s 244 1.125068 10 H s
44 -1.070467 2 C px 130 -1.063528 5 C s
43 -0.984536 2 C s 213 0.984108 8 O s
Vector 186 Occ=0.000000D+00 E= 3.135376D+00
MO Center= 1.0D+00, 4.8D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.950102 2 C s 186 -4.013961 7 C py
184 -3.751232 7 C s 264 3.629243 12 H s
244 -3.242053 10 H s 127 -2.981454 5 C px
130 2.896231 5 C s 274 2.907694 13 H s
40 2.868724 2 C px 254 -2.832147 11 H s
Vector 187 Occ=0.000000D+00 E= 3.162393D+00
MO Center= 2.9D-01, 2.3D-01, -3.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.437034 2 C s 159 -6.503268 6 C s
189 3.983297 7 C px 160 3.264024 6 C px
155 2.753729 6 C s 190 -2.308046 7 C py
188 1.849096 7 C s 45 -1.656140 2 C py
186 -1.567992 7 C py 184 -1.528399 7 C s
Vector 188 Occ=0.000000D+00 E= 3.199234D+00
MO Center= 1.1D+00, 4.5D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.937841 3 C s 155 5.792646 6 C s
70 -3.858711 3 C py 244 3.779669 10 H s
274 3.792783 13 H s 157 3.692947 6 C py
97 -3.009558 4 C s 254 -2.883259 11 H s
39 -2.801432 2 C s 127 2.701364 5 C px
Vector 189 Occ=0.000000D+00 E= 3.268558D+00
MO Center= 5.6D-01, 3.5D-01, -5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.402252 2 C s 109 0.786019 4 C dyz
80 0.752126 3 C dyz 159 -0.711308 6 C s
183 0.695227 7 C pz 136 0.615640 5 C dxz
165 0.581524 6 C dxz 49 -0.527704 2 C dxz
101 -0.522184 4 C s 57 0.503650 2 C dyz
Vector 190 Occ=0.000000D+00 E= 3.270583D+00
MO Center= 6.5D-01, 4.2D-01, -6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.642331 2 C s 159 -1.445677 6 C s
39 1.354821 2 C s 14 -0.991727 1 O s
126 0.945598 5 C s 155 -0.934282 6 C s
189 0.895260 7 C px 107 -0.807636 4 C dxz
78 0.791487 3 C dxz 138 -0.713226 5 C dyz
Vector 191 Occ=0.000000D+00 E= 3.298793D+00
MO Center= 6.5D-01, 3.6D-01, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.918007 5 C pz 38 0.882201 2 C pz
67 -0.881008 3 C pz 154 0.872876 6 C pz
96 0.840806 4 C pz 115 -0.801297 4 C dyz
202 -0.768982 7 C dyz 173 0.740594 6 C dyz
55 0.703747 2 C dxz 142 0.690335 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.329320D+00
MO Center= -3.8D-01, 6.9D-02, 4.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.960424 1 O s 43 4.512400 2 C s
159 -4.411326 6 C s 213 4.151517 8 O s
14 -2.752996 1 O s 68 -2.507331 3 C s
27 -1.692304 1 O dyy 130 1.674912 5 C s
29 -1.622396 1 O dzz 45 -1.570253 2 C py
Vector 193 Occ=0.000000D+00 E= 3.406589D+00
MO Center= 5.0D-01, 2.6D-01, -5.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.385550 4 C s 10 -1.868855 1 O s
101 -1.801592 4 C s 184 1.792744 7 C s
159 1.682709 6 C s 155 1.254504 6 C s
132 1.117482 5 C py 72 -1.093355 3 C s
213 -1.087459 8 O s 130 -1.021387 5 C s
Vector 194 Occ=0.000000D+00 E= 3.423097D+00
MO Center= 1.6D-01, 1.6D-01, -1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.901665 1 O s 213 4.750992 8 O s
43 4.038977 2 C s 126 3.615296 5 C s
159 -2.733622 6 C s 14 -2.272237 1 O s
157 -2.241546 6 C py 186 2.027225 7 C py
155 -1.917817 6 C s 189 1.839036 7 C px
Vector 195 Occ=0.000000D+00 E= 3.477292D+00
MO Center= 6.5D-01, 1.9D-01, -7.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.716747 2 C s 184 3.697427 7 C s
213 3.674251 8 O s 68 -3.354136 3 C s
186 2.411476 7 C py 155 -2.209661 6 C s
160 2.077566 6 C px 157 -2.053191 6 C py
70 1.839841 3 C py 159 -1.741404 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482067D+00
MO Center= 8.1D-01, 4.9D-01, -7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.645062 3 C s 126 2.674268 5 C s
43 -2.369053 2 C s 39 -2.238629 2 C s
155 -1.856805 6 C s 188 1.746576 7 C s
70 -1.549586 3 C py 130 -1.384397 5 C s
97 -1.361891 4 C s 101 1.264302 4 C s
Vector 197 Occ=0.000000D+00 E= 3.488938D+00
MO Center= 4.1D-02, -3.3D-01, -8.6D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.720739 8 O s 155 10.462562 6 C s
68 -9.236557 3 C s 39 8.816112 2 C s
126 -8.298145 5 C s 43 8.201196 2 C s
188 -8.029934 7 C s 186 -6.450427 7 C py
184 -6.156794 7 C s 40 5.187269 2 C px
Vector 198 Occ=0.000000D+00 E= 3.495729D+00
MO Center= 6.5D-01, 5.6D-01, -6.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.528608 5 C s 155 -2.522647 6 C s
213 2.202968 8 O s 39 -2.183587 2 C s
68 1.631328 3 C s 186 1.254101 7 C py
188 1.246572 7 C s 157 -1.143131 6 C py
184 1.015673 7 C s 115 0.843021 4 C dyz
Vector 199 Occ=0.000000D+00 E= 3.500006D+00
MO Center= 6.5D-02, 6.8D-02, -6.5D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.497531 1 O s 184 -7.199151 7 C s
43 6.834157 2 C s 97 6.355556 4 C s
213 -5.976615 8 O s 68 -5.310278 3 C s
40 5.184394 2 C px 155 5.081744 6 C s
159 -4.196493 6 C s 186 -3.706665 7 C py
Vector 200 Occ=0.000000D+00 E= 3.536015D+00
MO Center= 4.1D-01, -6.5D-02, -4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.143527 2 C s 126 -2.984473 5 C s
213 -1.670425 8 O s 159 1.508086 6 C s
155 -1.386413 6 C s 186 -1.183882 7 C py
43 -1.141529 2 C s 68 1.145429 3 C s
264 1.140800 12 H s 98 1.083649 4 C px
Vector 201 Occ=0.000000D+00 E= 3.560265D+00
MO Center= 1.6D-01, 2.9D-01, -3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.312370 2 C s 126 -5.513425 5 C s
213 -5.314309 8 O s 10 4.850883 1 O s
40 4.392872 2 C px 97 4.173358 4 C s
184 -3.968573 7 C s 186 -3.829783 7 C py
70 3.513262 3 C py 43 3.036570 2 C s
Vector 202 Occ=0.000000D+00 E= 3.564317D+00
MO Center= 9.4D-01, 6.3D-01, -9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.779652 6 C s 101 -2.695005 4 C s
155 -2.451426 6 C s 68 2.297527 3 C s
186 2.276575 7 C py 39 -1.969898 2 C s
213 1.904239 8 O s 132 1.830407 5 C py
40 -1.817925 2 C px 72 -1.631775 3 C s
Vector 203 Occ=0.000000D+00 E= 3.572845D+00
MO Center= 6.5D-01, 7.7D-01, -6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.163628 3 C s 130 4.425002 5 C s
103 4.294511 4 C py 101 -3.985390 4 C s
184 -3.385261 7 C s 188 -3.085586 7 C s
41 -2.978510 2 C py 70 -2.856368 3 C py
159 2.804386 6 C s 99 2.735776 4 C py
Vector 204 Occ=0.000000D+00 E= 3.578874D+00
MO Center= 2.5D-01, 6.8D-02, -1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.543120 4 C s 43 2.293527 2 C s
101 -2.113101 4 C s 10 1.622778 1 O s
155 -1.620583 6 C s 39 1.264242 2 C s
132 1.183570 5 C py 69 -1.177616 3 C px
70 1.138549 3 C py 160 1.114951 6 C px
Vector 205 Occ=0.000000D+00 E= 3.588810D+00
MO Center= 1.0D+00, -4.9D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.185081 2 C s 159 -5.483884 6 C s
155 -5.338809 6 C s 160 4.407481 6 C px
72 -3.985293 3 C s 130 3.943345 5 C s
131 -3.593184 5 C px 126 3.547386 5 C s
157 -3.542342 6 C py 213 3.504088 8 O s
Vector 206 Occ=0.000000D+00 E= 3.670603D+00
MO Center= 4.6D-01, 2.5D-01, -4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.923017 3 C s 213 -3.720300 8 O s
186 -3.549133 7 C py 68 -3.361317 3 C s
132 -3.246348 5 C py 40 3.220851 2 C px
188 -3.059734 7 C s 39 2.761220 2 C s
184 2.379473 7 C s 185 -2.389407 7 C px
Vector 207 Occ=0.000000D+00 E= 3.683499D+00
MO Center= 6.7D-01, 1.7D-01, -6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.159101 6 C s 43 -4.641374 2 C s
40 -3.428511 2 C px 101 -2.553863 4 C s
45 2.446173 2 C py 186 2.308956 7 C py
130 -2.262539 5 C s 127 2.024846 5 C px
155 -2.006645 6 C s 184 1.977486 7 C s
Vector 208 Occ=0.000000D+00 E= 3.707197D+00
MO Center= 1.1D-01, 2.9D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.959608 4 C s 126 -4.642778 5 C s
159 4.431024 6 C s 68 -4.367004 3 C s
184 -4.341326 7 C s 155 3.674038 6 C s
72 3.453179 3 C s 101 -3.234171 4 C s
130 -3.157610 5 C s 213 -2.444829 8 O s
Vector 209 Occ=0.000000D+00 E= 3.722616D+00
MO Center= 6.6D-01, -1.9D-02, -5.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.981998 4 C s 184 -1.440623 7 C s
68 -1.362883 3 C s 159 1.294879 6 C s
126 -1.248120 5 C s 200 1.234575 7 C dxz
101 -1.220337 4 C s 194 -1.169671 7 C dxz
130 -1.069136 5 C s 155 1.045698 6 C s
Vector 210 Occ=0.000000D+00 E= 3.740162D+00
MO Center= 8.2D-01, 4.0D-01, -7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.216519 4 C s 55 1.101140 2 C dxz
173 -0.972713 6 C dyz 142 -0.952276 5 C dxz
49 -0.936757 2 C dxz 167 0.875835 6 C dyz
68 -0.834824 3 C s 136 0.807948 5 C dxz
126 -0.787257 5 C s 129 0.781577 5 C pz
Vector 211 Occ=0.000000D+00 E= 3.752676D+00
MO Center= 3.9D-02, 1.5D-01, -1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.020728 7 C s 97 -6.284889 4 C s
155 -4.706461 6 C s 126 4.581089 5 C s
101 4.050516 4 C s 68 3.992328 3 C s
274 -3.351188 13 H s 130 3.326938 5 C s
72 -3.243671 3 C s 159 -2.715332 6 C s
Vector 212 Occ=0.000000D+00 E= 3.754662D+00
MO Center= 4.5D-01, 2.9D-01, -5.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -2.395804 10 H s 39 2.348710 2 C s
274 -1.949453 13 H s 83 -1.849241 3 C dxy
153 -1.476997 6 C py 101 1.380066 4 C s
66 1.360293 3 C py 64 1.332777 3 C s
151 1.296417 6 C s 68 -1.243643 3 C s
Vector 213 Occ=0.000000D+00 E= 3.768485D+00
MO Center= 4.4D-01, 1.7D-01, -3.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.203342 7 C s 39 -2.484315 2 C s
97 -2.385082 4 C s 68 2.299027 3 C s
10 1.758221 1 O s 101 1.746004 4 C s
186 1.640003 7 C py 130 1.588834 5 C s
264 1.513582 12 H s 72 -1.485794 3 C s
Vector 214 Occ=0.000000D+00 E= 3.802895D+00
MO Center= 4.4D-01, 4.6D-01, -4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.194334 5 C s 97 13.702546 4 C s
155 9.316203 6 C s 68 -7.600654 3 C s
99 -5.817672 4 C py 127 5.651945 5 C px
184 -5.363387 7 C s 39 4.668037 2 C s
157 4.257560 6 C py 69 -4.118372 3 C px
Vector 215 Occ=0.000000D+00 E= 3.862151D+00
MO Center= 5.6D-01, 3.9D-02, -7.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.620404 6 C s 184 -7.575277 7 C s
39 5.732820 2 C s 185 -4.277967 7 C px
126 -4.177232 5 C s 254 4.053922 11 H s
130 -3.841931 5 C s 68 -3.584367 3 C s
156 -3.554377 6 C px 244 -3.200637 10 H s
Vector 216 Occ=0.000000D+00 E= 3.868970D+00
MO Center= 5.2D-01, 2.5D-01, -4.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.741667 2 C dxz 202 -1.644045 7 C dyz
155 1.555765 6 C s 142 1.519077 5 C dxz
86 1.436747 3 C dyz 115 -1.422198 4 C dyz
173 1.306204 6 C dyz 185 -1.201942 7 C px
184 -1.150956 7 C s 43 -1.073166 2 C s
Vector 217 Occ=0.000000D+00 E= 3.879980D+00
MO Center= 4.6D-01, 3.4D-01, -6.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.633350 3 C s 39 -9.094793 2 C s
97 -8.652248 4 C s 126 5.754606 5 C s
188 -5.003396 7 C s 155 -4.707169 6 C s
184 4.338804 7 C s 130 3.750966 5 C s
122 -3.728786 5 C s 264 3.713836 12 H s
Vector 218 Occ=0.000000D+00 E= 3.891871D+00
MO Center= 2.8D-01, 5.7D-01, -6.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.328597 5 C s 184 4.080502 7 C s
39 -3.787942 2 C s 186 3.485257 7 C py
155 -2.951147 6 C s 40 -2.926855 2 C px
97 -2.775495 4 C s 99 2.452924 4 C py
43 2.068676 2 C s 41 2.052223 2 C py
Vector 219 Occ=0.000000D+00 E= 3.917944D+00
MO Center= 5.2D-01, 4.2D-01, -5.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.044600 3 C s 126 5.788921 5 C s
155 -5.503788 6 C s 97 -5.173301 4 C s
184 4.786875 7 C s 39 -4.581409 2 C s
188 4.500975 7 C s 70 -3.810252 3 C py
160 3.551662 6 C px 93 3.399918 4 C s
Vector 220 Occ=0.000000D+00 E= 3.928257D+00
MO Center= 3.6D-01, 3.1D-01, -3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.562234 7 C s 39 4.214753 2 C s
186 -3.226900 7 C py 112 -2.608975 4 C dxy
72 -2.543850 3 C s 68 -2.464147 3 C s
40 2.448153 2 C px 160 2.421174 6 C px
132 2.339393 5 C py 54 -2.314622 2 C dxy
Vector 221 Occ=0.000000D+00 E= 3.986303D+00
MO Center= -1.7D+00, 8.5D-01, 3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.473105 2 C s 184 -6.094661 7 C s
155 5.665253 6 C s 68 -5.576727 3 C s
97 4.503331 4 C s 126 -4.259665 5 C s
40 3.705071 2 C px 186 -3.160212 7 C py
43 -2.733268 2 C s 101 2.654454 4 C s
Vector 222 Occ=0.000000D+00 E= 4.029623D+00
MO Center= 5.8D-01, 3.3D-01, -6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -16.979717 7 C s 39 16.161173 2 C s
97 12.506297 4 C s 68 -12.284284 3 C s
155 12.273131 6 C s 126 -11.440659 5 C s
112 8.605464 4 C dxy 186 -7.361197 7 C py
170 -7.087602 6 C dxy 40 6.974559 2 C px
Vector 223 Occ=0.000000D+00 E= 4.056107D+00
MO Center= 4.7D-01, 3.3D-01, -5.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.556074 7 C s 72 5.342039 3 C s
132 -4.382105 5 C py 159 -4.366848 6 C s
43 3.823902 2 C s 54 -3.720607 2 C dxy
102 3.669844 4 C px 141 -3.278738 5 C dxy
128 2.708412 5 C py 160 -2.551738 6 C px
Vector 224 Occ=0.000000D+00 E= 4.097346D+00
MO Center= 1.1D+00, 1.3D+00, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.712623 6 C s 249 -0.655080 10 H pz
269 -0.599666 12 H pz 259 -0.587407 11 H pz
85 -0.557920 3 C dyy 114 0.542264 4 C dyy
244 0.534360 10 H s 252 0.517655 10 H pz
199 -0.492356 7 C dxy 86 -0.484768 3 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138047D+00
MO Center= 9.5D-01, 1.1D+00, -9.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.062480 5 C s 188 -0.820541 7 C s
43 0.814179 2 C s 249 0.768470 10 H pz
142 -0.723260 5 C dxz 269 -0.717835 12 H pz
136 0.681648 5 C dxz 252 -0.674118 10 H pz
272 0.626141 12 H pz 86 0.593469 3 C dyz
Vector 226 Occ=0.000000D+00 E= 4.163391D+00
MO Center= 1.5D+00, 9.8D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.861528 11 H pz 115 0.802540 4 C dyz
262 -0.800952 11 H pz 43 -0.768657 2 C s
109 -0.718333 4 C dyz 279 -0.634018 13 H pz
173 0.577793 6 C dyz 167 -0.570770 6 C dyz
282 0.562125 13 H pz 130 -0.447016 5 C s
Vector 227 Occ=0.000000D+00 E= 4.183969D+00
MO Center= -5.5D-01, 4.8D-01, 2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.354588 2 C s 68 6.270072 3 C s
130 6.062091 5 C s 155 -5.014314 6 C s
97 -4.476540 4 C s 126 4.403296 5 C s
188 -3.806394 7 C s 39 -3.762076 2 C s
101 -3.329511 4 C s 159 -3.243738 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189854D+00
MO Center= 1.8D+00, -2.2D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.568470 3 C s 155 -1.374278 6 C s
126 1.330524 5 C s 97 -1.254198 4 C s
39 -1.183196 2 C s 43 0.997689 2 C s
184 0.906272 7 C s 130 0.889213 5 C s
279 0.814151 13 H pz 282 -0.756021 13 H pz
Vector 229 Occ=0.000000D+00 E= 4.212184D+00
MO Center= 1.2D-01, 1.9D-01, -4.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.275989 2 C s 126 -11.792408 5 C s
68 -11.053065 3 C s 155 10.435142 6 C s
97 9.824520 4 C s 184 -9.684457 7 C s
159 -5.222469 6 C s 70 4.450088 3 C py
40 4.246532 2 C px 43 4.206836 2 C s
Vector 230 Occ=0.000000D+00 E= 4.245134D+00
MO Center= 3.4D-01, 7.8D-01, -6.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.097748 4 C s 254 5.009782 11 H s
184 -4.436675 7 C s 112 -4.085660 4 C dxy
68 -3.926249 3 C s 93 -3.895702 4 C s
114 -3.730919 4 C dyy 101 -2.695487 4 C s
39 2.418306 2 C s 244 -2.391333 10 H s
Vector 231 Occ=0.000000D+00 E= 4.265101D+00
MO Center= 6.6D-01, 4.2D-01, -8.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -3.390338 12 H s 97 3.109674 4 C s
140 3.112459 5 C dxx 126 -2.986264 5 C s
254 2.837256 11 H s 274 -2.818865 13 H s
244 2.666444 10 H s 114 -2.645502 4 C dyy
122 2.195710 5 C s 151 2.167499 6 C s
Vector 232 Occ=0.000000D+00 E= 4.284605D+00
MO Center= 7.1D-01, 5.6D-01, -9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.539435 6 C s 126 8.457443 5 C s
184 7.395534 7 C s 97 -5.217088 4 C s
39 -5.135013 2 C s 274 -4.892674 13 H s
188 4.755078 7 C s 140 -4.635931 5 C dxx
264 4.585117 12 H s 122 -4.392007 5 C s
Vector 233 Occ=0.000000D+00 E= 4.320467D+00
MO Center= 1.6D-01, 2.0D-01, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.208253 4 C s 68 5.041395 3 C s
170 3.798662 6 C dxy 184 3.392384 7 C s
159 -3.092252 6 C s 39 -2.705014 2 C s
101 2.681126 4 C s 199 2.555915 7 C dxy
244 2.431489 10 H s 126 2.419101 5 C s
Vector 234 Occ=0.000000D+00 E= 4.371628D+00
MO Center= 7.4D-01, 6.8D-01, -8.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.548411 4 C s 68 -6.705150 3 C s
101 -5.200775 4 C s 43 5.112507 2 C s
64 4.156285 3 C s 155 3.842984 6 C s
93 -3.782481 4 C s 126 -3.748915 5 C s
184 -3.748217 7 C s 82 3.345195 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.403044D+00
MO Center= -2.7D-01, 7.0D-01, -3.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.551287 3 C s 126 8.587517 5 C s
39 -6.259986 2 C s 97 -6.256285 4 C s
155 -6.277085 6 C s 130 -4.260349 5 C s
93 3.471990 4 C s 122 -2.940682 5 C s
188 2.952407 7 C s 70 -2.854507 3 C py
Vector 236 Occ=0.000000D+00 E= 4.417459D+00
MO Center= 4.3D-02, 8.1D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.332611 4 C s 72 -3.198263 3 C s
128 -3.040294 5 C py 99 -3.009232 4 C py
73 -2.565812 3 C px 130 2.324846 5 C s
70 2.246700 3 C py 93 -2.237908 4 C s
254 2.069673 11 H s 157 -1.923555 6 C py
Vector 237 Occ=0.000000D+00 E= 4.428846D+00
MO Center= 1.0D+00, 1.3D+00, -1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.684111 5 C s 128 3.646312 5 C py
69 -3.619178 3 C px 98 -3.554684 4 C px
184 -3.569212 7 C s 39 3.300672 2 C s
101 3.236995 4 C s 68 -3.204342 3 C s
143 -3.153581 5 C dyy 40 2.999721 2 C px
Vector 238 Occ=0.000000D+00 E= 4.510072D+00
MO Center= 4.8D-01, 3.8D-01, -4.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.383230 2 C s 159 -7.127961 6 C s
155 5.725819 6 C s 39 -5.529606 2 C s
188 -5.470922 7 C s 126 -4.856966 5 C s
130 4.612901 5 C s 170 -4.432111 6 C dxy
128 4.400717 5 C py 41 -4.350258 2 C py
Vector 239 Occ=0.000000D+00 E= 4.533158D+00
MO Center= 8.5D-01, 5.5D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.147710 3 C s 128 4.553070 5 C py
41 -4.519775 2 C py 98 -4.289211 4 C px
274 4.280482 13 H s 130 -4.217004 5 C s
185 4.095775 7 C px 83 3.971957 3 C dxy
264 -3.931698 12 H s 69 -3.901159 3 C px
Vector 240 Occ=0.000000D+00 E= 4.575496D+00
MO Center= 4.5D-01, 2.9D-02, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.037052 11 H s 112 -5.340618 4 C dxy
114 -5.143898 4 C dyy 264 -4.152377 12 H s
140 4.082850 5 C dxx 244 -4.036778 10 H s
83 -3.983610 3 C dxy 184 -3.814286 7 C s
85 3.303665 3 C dyy 101 3.253429 4 C s
Vector 241 Occ=0.000000D+00 E= 4.727162D+00
MO Center= 3.5D-01, 2.6D-01, -3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.783988 7 C s 39 7.696919 2 C s
56 -7.102876 2 C dyy 93 -6.282413 4 C s
122 6.262548 5 C s 199 -6.024967 7 C dxy
64 5.897910 3 C s 151 -5.621067 6 C s
68 -5.544271 3 C s 126 -5.542191 5 C s
Vector 242 Occ=0.000000D+00 E= 4.837346D+00
MO Center= 1.4D+00, 4.7D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.772385 5 C s 244 2.681886 10 H s
97 2.620953 4 C s 264 -2.392224 12 H s
159 2.360342 6 C s 83 2.193423 3 C dxy
188 -1.987227 7 C s 39 -1.888651 2 C s
160 -1.882003 6 C px 68 -1.833773 3 C s
Vector 243 Occ=0.000000D+00 E= 4.881845D+00
MO Center= 4.3D-01, 8.2D-01, -3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.455661 3 C s 188 -4.674747 7 C s
155 -4.388318 6 C s 130 4.152221 5 C s
43 3.783532 2 C s 170 3.660467 6 C dxy
83 -3.215614 3 C dxy 40 -2.383375 2 C px
274 2.248979 13 H s 101 -2.179572 4 C s
Vector 244 Occ=0.000000D+00 E= 5.067480D+00
MO Center= 9.2D-01, -2.0D-01, -9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.893354 6 C dxy 39 -2.173463 2 C s
274 2.025113 13 H s 264 -1.984190 12 H s
101 -1.871493 4 C s 130 -1.769271 5 C s
35 1.701268 2 C s 199 1.666898 7 C dxy
254 -1.666654 11 H s 85 -1.525378 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.200582D+00
MO Center= -1.6D+00, 1.7D-01, 1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.446442 2 C s 188 -2.968202 7 C s
159 -2.411775 6 C s 72 1.461598 3 C s
130 1.454056 5 C s 9 1.323056 1 O pz
102 1.248300 4 C px 74 1.203072 3 C py
132 -1.142833 5 C py 5 -1.062197 1 O pz
Vector 246 Occ=0.000000D+00 E= 5.236451D+00
MO Center= 8.6D-02, 4.8D-01, -9.9D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.395617 2 C s 159 -4.335626 6 C s
189 2.095142 7 C px 54 -1.837532 2 C dxy
37 -1.672458 2 C py 66 -1.502038 3 C py
68 1.278575 3 C s 41 -1.256712 2 C py
190 -1.258093 7 C py 95 -1.201906 4 C py
Vector 247 Occ=0.000000D+00 E= 5.258030D+00
MO Center= 1.0D+00, 9.7D-01, -9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.001693 5 C s 73 -1.689260 3 C px
161 -1.584321 6 C py 65 1.464500 3 C px
83 -1.431554 3 C dxy 131 -1.402462 5 C px
94 1.394831 4 C px 112 -1.292338 4 C dxy
64 1.199457 3 C s 74 1.167212 3 C py
Vector 248 Occ=0.000000D+00 E= 5.315663D+00
MO Center= -8.7D-01, -1.9D+00, 8.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.527165 8 O pz 191 -1.367856 7 C pz
208 -1.219463 8 O pz 46 1.084497 2 C pz
216 -1.050507 8 O pz 220 0.709227 8 O pz
162 0.665761 6 C pz 75 -0.530491 3 C pz
9 -0.465111 1 O pz 159 -0.416218 6 C s
Vector 249 Occ=0.000000D+00 E= 5.362120D+00
MO Center= 1.1D+00, 6.2D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.244838 2 C s 114 -3.861295 4 C dyy
159 -3.737105 6 C s 140 3.351788 5 C dxx
254 2.999654 11 H s 83 -2.640051 3 C dxy
85 2.531683 3 C dyy 170 2.487145 6 C dxy
264 -2.368731 12 H s 112 -2.275444 4 C dxy
Vector 250 Occ=0.000000D+00 E= 5.385931D+00
MO Center= 1.1D+00, 1.1D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -3.956821 5 C dxx 112 3.757283 4 C dxy
264 3.213520 12 H s 254 -2.896321 11 H s
172 2.827818 6 C dyy 43 2.799924 2 C s
159 -2.570884 6 C s 122 -2.110736 5 C s
141 -2.061560 5 C dxy 151 2.012816 6 C s
Vector 251 Occ=0.000000D+00 E= 5.643992D+00
MO Center= -5.1D-01, -1.5D+00, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.457041 7 C s 43 4.118656 2 C s
185 -3.835599 7 C px 159 -3.659802 6 C s
41 3.615930 2 C py 189 3.491621 7 C px
72 -3.294099 3 C s 160 3.268438 6 C px
156 -3.214890 6 C px 54 2.340745 2 C dxy
Vector 252 Occ=0.000000D+00 E= 5.898395D+00
MO Center= -1.9D+00, 3.2D-01, 1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.028738 7 C s 186 3.172312 7 C py
40 -3.034199 2 C px 155 -2.764128 6 C s
188 -2.764946 7 C s 68 2.652520 3 C s
39 -2.531462 2 C s 83 -2.363831 3 C dxy
130 2.254156 5 C s 69 2.238923 3 C px
Vector 253 Occ=0.000000D+00 E= 6.249304D+00
MO Center= -1.9D+00, 1.8D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.234186 3 C s 83 -2.046590 3 C dxy
72 -1.954048 3 C s 56 1.772961 2 C dyy
159 -1.716632 6 C s 188 1.551127 7 C s
97 -1.517952 4 C s 7 1.483979 1 O px
101 1.370697 4 C s 8 -1.325068 1 O py
Vector 254 Occ=0.000000D+00 E= 6.534770D+00
MO Center= -7.5D-01, -1.6D+00, 7.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.669458 3 C s 199 -4.492776 7 C dxy
39 4.384772 2 C s 101 4.066836 4 C s
155 3.943813 6 C s 43 -3.759652 2 C s
40 3.355767 2 C px 184 -3.321828 7 C s
170 -2.967365 6 C dxy 126 -2.863156 5 C s
Vector 255 Occ=0.000000D+00 E= 7.047442D+00
MO Center= -9.4D-01, -1.8D+00, 8.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.552504 8 O dxz 225 -0.880022 8 O dyz
229 -0.801991 8 O dxz 22 0.602498 1 O dyz
231 0.454303 8 O dyz 200 0.431698 7 C dxz
188 0.371960 7 C s 28 -0.348739 1 O dyz
10 0.315328 1 O s 83 -0.296191 3 C dxy
Vector 256 Occ=0.000000D+00 E= 7.085141D+00
MO Center= -2.0D+00, -8.9D-02, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.580173 1 O dyz 28 -0.974403 1 O dyz
41 0.731947 2 C py 43 0.665364 2 C s
83 -0.661884 3 C dxy 130 -0.624348 5 C s
101 -0.592260 4 C s 185 -0.595175 7 C px
56 0.558966 2 C dyy 68 -0.559625 3 C s
Vector 257 Occ=0.000000D+00 E= 7.104286D+00
MO Center= -2.1D+00, 6.0D-02, 2.3D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.825531 1 O dxz 26 -1.169030 1 O dxz
43 -1.012931 2 C s 159 0.571260 6 C s
55 -0.556700 2 C dxz 223 0.436668 8 O dxz
188 0.410748 7 C s 184 0.386204 7 C s
22 -0.380878 1 O dyz 101 0.353638 4 C s
Vector 258 Occ=0.000000D+00 E= 7.143920D+00
MO Center= -7.9D-01, -2.0D+00, 7.4D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.389983 7 C dxy 170 1.913587 6 C dxy
56 1.539864 2 C dyy 68 -1.307057 3 C s
83 -1.272456 3 C dxy 126 -1.177491 5 C s
130 1.163999 5 C s 198 -1.128148 7 C dxx
112 -1.113374 4 C dxy 41 0.961977 2 C py
Vector 259 Occ=0.000000D+00 E= 7.296190D+00
MO Center= -8.8D-01, -1.9D+00, 8.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.683035 8 O dyz 231 -1.218418 8 O dyz
223 0.934608 8 O dxz 202 -0.853999 7 C dyz
229 -0.675596 8 O dxz 55 0.546847 2 C dxz
20 -0.535833 1 O dxz 200 -0.489703 7 C dxz
216 -0.476056 8 O pz 26 0.428857 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.379760D+00
MO Center= -2.0D+00, -1.3D-01, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.110067 1 O s 184 -1.766888 7 C s
54 1.681823 2 C dxy 12 1.544310 1 O py
188 1.492545 7 C s 234 -1.347207 9 H s
101 -1.319622 4 C s 19 -1.301345 1 O dxy
25 1.151259 1 O dxy 132 1.045845 5 C py
Vector 261 Occ=0.000000D+00 E= 7.502393D+00
MO Center= -1.8D+00, -3.7D-01, 1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.413994 1 O s 40 2.057901 2 C px
35 -2.046797 2 C s 68 -1.996089 3 C s
53 -1.755803 2 C dxx 11 1.676914 1 O px
244 -1.538220 10 H s 85 1.437029 3 C dyy
64 1.384067 3 C s 184 -1.356367 7 C s
Vector 262 Occ=0.000000D+00 E= 7.564428D+00
MO Center= -1.2D+00, -1.5D+00, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.494886 6 C s 54 2.323683 2 C dxy
43 -1.728519 2 C s 201 1.607179 7 C dyy
39 1.263606 2 C s 155 -1.170048 6 C s
198 -1.149598 7 C dxx 199 -1.106362 7 C dxy
222 1.111460 8 O dxy 228 -1.060248 8 O dxy
Vector 263 Occ=0.000000D+00 E= 7.628598D+00
MO Center= -1.7D+00, -6.3D-01, 1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.634921 8 O s 184 3.535379 7 C s
155 -3.432752 6 C s 39 -3.289435 2 C s
186 3.046066 7 C py 10 -2.705265 1 O s
126 2.108871 5 C s 43 -2.067292 2 C s
198 -1.963421 7 C dxx 234 1.923074 9 H s
Vector 264 Occ=0.000000D+00 E= 7.719287D+00
MO Center= -1.6D+00, -8.7D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.862695 8 O s 68 5.971453 3 C s
155 -5.656512 6 C s 39 -5.586801 2 C s
184 4.940551 7 C s 40 -4.503735 2 C px
186 4.314632 7 C py 10 -3.861526 1 O s
130 -3.868021 5 C s 188 3.709913 7 C s
Vector 265 Occ=0.000000D+00 E= 8.776649D+00
MO Center= 8.4D-01, 7.4D-01, -8.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.799010 4 C s 64 3.650303 3 C s
122 3.506672 5 C s 39 2.825520 2 C s
97 2.798924 4 C s 151 2.451438 6 C s
126 2.181466 5 C s 155 2.121165 6 C s
101 1.963175 4 C s 35 1.898345 2 C s
Vector 266 Occ=0.000000D+00 E= 8.882148D+00
MO Center= 4.9D-01, 3.5D-01, -4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.891117 3 C s 39 3.816541 2 C s
151 -3.500105 6 C s 122 -3.347319 5 C s
35 3.232732 2 C s 126 -2.924446 5 C s
68 2.004480 3 C s 155 -1.920873 6 C s
81 -1.676516 3 C dzz 76 -1.662438 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932831D+00
MO Center= 2.8D-01, -1.9D-01, -2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.655985 7 C s 93 -3.253980 4 C s
39 3.039952 2 C s 184 2.858450 7 C s
151 2.804354 6 C s 35 2.666578 2 C s
155 2.585505 6 C s 101 2.319465 4 C s
188 2.222372 7 C s 192 -2.074603 7 C dxx
Vector 268 Occ=0.000000D+00 E= 9.089936D+00
MO Center= 5.6D-01, 1.6D-01, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.081806 7 C s 188 -5.363704 7 C s
97 5.144979 4 C s 101 -4.503443 4 C s
39 -3.645216 2 C s 180 3.463120 7 C s
93 3.281504 4 C s 43 3.106149 2 C s
155 -3.046333 6 C s 130 2.964679 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134172D+00
MO Center= 5.2D-01, 3.1D-01, -5.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.076894 6 C s 43 -5.872966 2 C s
68 -5.849490 3 C s 39 5.495042 2 C s
130 -5.508500 5 C s 155 -4.851152 6 C s
126 4.541531 5 C s 72 3.777351 3 C s
151 -2.868637 6 C s 64 -2.845605 3 C s
Vector 270 Occ=0.000000D+00 E= 9.231541D+00
MO Center= 6.6D-01, 3.4D-01, -6.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.844437 3 C s 97 6.842937 4 C s
126 -6.744408 5 C s 184 -6.761055 7 C s
39 6.492148 2 C s 155 6.400558 6 C s
101 -2.925733 4 C s 130 2.908891 5 C s
188 -2.674915 7 C s 43 2.627936 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791075D+01
MO Center= -1.9D+00, -2.7D-01, 2.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.850796 1 O s 10 5.433310 1 O s
209 3.618798 8 O s 43 3.344772 2 C s
213 2.993698 8 O s 159 -2.970003 6 C s
18 -2.932515 1 O dxx 23 -2.940642 1 O dzz
21 -2.923113 1 O dyy 14 -2.698095 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808334D+01
MO Center= -1.1D+00, -1.6D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.610874 8 O s 209 6.524010 8 O s
39 -4.877885 2 C s 10 -4.307522 1 O s
184 4.276414 7 C s 155 -3.981838 6 C s
68 3.628384 3 C s 6 -3.391576 1 O s
186 3.405727 7 C py 126 3.067084 5 C s
Vector 273 Occ=0.000000D+00 E= 3.477324D+01
MO Center= 7.6D-01, 3.5D-01, -7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.106662 2 C s 155 3.042314 6 C s
151 2.968560 6 C s 93 2.897388 4 C s
97 2.767156 4 C s 64 2.697080 3 C s
122 2.673376 5 C s 126 2.479934 5 C s
68 2.420975 3 C s 101 2.386027 4 C s
Vector 274 Occ=0.000000D+00 E= 3.594454D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.589628 4 C s 155 -4.977395 6 C s
151 -4.173119 6 C s 101 -3.894856 4 C s
93 3.684367 4 C s 188 -3.657375 7 C s
147 3.092147 6 C s 89 -2.878231 4 C s
159 2.573154 6 C s 64 2.283262 3 C s
Vector 275 Occ=0.000000D+00 E= 3.600200D+01
MO Center= 3.2D-01, 8.3D-01, -2.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.745525 6 C s 68 6.193545 3 C s
184 -5.128779 7 C s 155 4.728375 6 C s
64 4.291716 3 C s 72 -4.209576 3 C s
126 -3.856294 5 C s 101 3.774212 4 C s
60 -3.417198 3 C s 97 -3.250631 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603563D+01
MO Center= 9.6D-01, -3.3D-01, -1.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.965146 5 C s 184 5.827946 7 C s
43 5.535161 2 C s 130 5.343363 5 C s
122 -4.128625 5 C s 188 -4.077829 7 C s
180 3.838550 7 C s 39 -3.346298 2 C s
118 3.245638 5 C s 176 -3.068173 7 C s
Vector 277 Occ=0.000000D+00 E= 3.612706D+01
MO Center= -9.0D-02, 3.1D-01, 1.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.766665 2 C s 130 -5.628426 5 C s
43 -5.161991 2 C s 188 5.066998 7 C s
35 4.403853 2 C s 31 -3.558412 2 C s
155 -3.150858 6 C s 101 3.094520 4 C s
93 -2.931635 4 C s 97 -2.943136 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666439D+01
MO Center= 2.3D-01, 2.5D-01, -2.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.212814 2 C s 184 -4.911779 7 C s
68 -4.357517 3 C s 64 -3.182289 3 C s
35 3.163421 2 C s 155 2.911563 6 C s
180 -2.811610 7 C s 151 2.758097 6 C s
97 2.730708 4 C s 122 -2.710665 5 C s
Vector 279 Occ=0.000000D+00 E= 6.724270D+01
MO Center= -1.4D+00, -1.1D+00, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.405157 8 O s 209 3.821782 8 O s
6 3.639594 1 O s 10 3.623204 1 O s
205 -3.215657 8 O s 2 -2.904196 1 O s
43 2.697175 2 C s 159 -2.557047 6 C s
188 2.270046 7 C s 14 -2.232714 1 O s
Vector 280 Occ=0.000000D+00 E= 6.811330D+01
MO Center= -1.6D+00, -8.1D-01, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.322014 8 O s 10 6.103886 1 O s
39 5.550712 2 C s 184 -4.348573 7 C s
155 4.084020 6 C s 68 -4.040110 3 C s
6 3.819858 1 O s 43 3.712619 2 C s
186 -3.376210 7 C py 40 3.316287 2 C px
center of mass
--------------
x = -0.06013247 y = -0.07173692 z = 0.00739757
moments of inertia (a.u.)
------------------
604.340697289471 -100.291980685330 75.495335570465
-100.291980685330 729.553992940835 8.262831177485
75.495335570465 8.262831177485 1317.621457128100
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.307600 0.210818 0.210818 -0.114036
1 0 1 0 2.066572 0.862830 0.862830 0.340912
1 0 0 1 -0.159935 -0.016520 -0.016520 -0.126896
2 2 0 0 -42.644371 -221.744323 -221.744323 400.844276
2 1 1 0 -7.464958 -26.732373 -26.732373 45.999788
2 1 0 1 1.081760 21.019412 21.019412 -40.957064
2 0 2 0 -48.067223 -188.024249 -188.024249 327.981274
2 0 1 1 0.343972 2.166826 2.166826 -3.989680
2 0 0 2 -40.045695 -22.223364 -22.223364 4.401033
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.160107 0.478426 0.467604 0.000584 -0.001225 0.001906
2 C -1.541187 0.530577 0.173902 0.000578 -0.000056 -0.000162
3 C -0.261123 2.798781 0.048621 0.000437 -0.000956 -0.000081
4 C 2.373319 2.906906 -0.241328 -0.001677 0.000919 0.000381
5 C 3.681402 0.621717 -0.387351 0.000689 -0.001633 -0.000248
6 C 2.415294 -1.673878 -0.259013 0.000828 -0.000017 -0.000221
7 C -0.278729 -1.894054 0.024830 -0.000868 0.000528 -0.000091
8 O -1.446728 -3.976877 0.130760 0.000234 0.000920 -0.000281
9 H -4.771160 2.140309 0.053227 -0.000520 0.001269 -0.001453
10 H -1.341099 4.545821 0.194988 -0.000272 0.000013 -0.000015
11 H 3.341163 4.706449 -0.335259 0.000076 0.000143 0.000052
12 H 5.721364 0.629294 -0.605004 -0.000245 -0.000284 0.000103
13 H 3.456513 -3.433638 -0.379726 0.000156 0.000379 0.000110
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.20 |
----------------------------------------
| WALL | 0.00 | 6.95 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -382.25247605 -3.3D-04 0.00167 0.00042 0.01132 0.03368 373.5
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 1.39483 -0.00002
2 Stretch 1 9 0.96231 0.00167
3 Stretch 2 3 1.37982 -0.00090
4 Stretch 2 7 1.44871 -0.00073
5 Stretch 3 4 1.40367 -0.00066
6 Stretch 3 10 1.08963 0.00015
7 Stretch 4 5 1.39551 0.00124
8 Stretch 4 11 1.08241 0.00016
9 Stretch 5 6 1.38895 -0.00116
10 Stretch 5 12 1.08564 -0.00026
11 Stretch 6 7 1.43823 0.00042
12 Stretch 6 13 1.08390 -0.00025
13 Stretch 7 8 1.26490 -0.00093
14 Bend 1 2 3 120.68575 -0.00020
15 Bend 1 2 7 116.53371 -0.00006
16 Bend 2 1 9 106.88129 -0.00016
17 Bend 2 3 4 121.88908 0.00018
18 Bend 2 3 10 118.49940 -0.00021
19 Bend 2 7 6 113.01900 0.00035
20 Bend 2 7 8 122.95487 -0.00032
21 Bend 3 2 7 122.77987 0.00026
22 Bend 3 4 5 117.60459 -0.00010
23 Bend 3 4 11 120.71833 0.00005
24 Bend 4 3 10 119.60988 0.00003
25 Bend 4 5 6 121.05763 -0.00037
26 Bend 4 5 12 119.72878 0.00034
27 Bend 5 4 11 121.67608 0.00005
28 Bend 5 6 7 123.64879 -0.00032
29 Bend 5 6 13 120.21935 -0.00001
30 Bend 6 5 12 119.21359 0.00003
31 Bend 6 7 8 124.02599 -0.00003
32 Bend 7 6 13 116.13152 0.00033
33 Torsion 1 2 3 4 179.87258 -0.00008
34 Torsion 1 2 3 10 0.34115 -0.00002
35 Torsion 1 2 7 6 -179.59547 0.00005
36 Torsion 1 2 7 8 0.53250 0.00008
37 Torsion 2 3 4 5 -0.35133 0.00006
38 Torsion 2 3 4 11 -179.99359 0.00006
39 Torsion 2 7 6 5 -0.23120 -0.00000
40 Torsion 2 7 6 13 179.97797 -0.00004
41 Torsion 3 2 1 9 16.47251 0.00050
42 Torsion 3 2 7 6 0.10808 0.00005
43 Torsion 3 2 7 8 -179.76395 0.00009
44 Torsion 3 4 5 6 0.22900 -0.00001
45 Torsion 3 4 5 12 -179.77834 0.00001
46 Torsion 4 3 2 7 0.18099 -0.00009
47 Torsion 4 5 6 7 0.06762 -0.00002
48 Torsion 4 5 6 13 179.85029 0.00002
49 Torsion 5 4 3 10 179.17502 -0.00000
50 Torsion 5 6 7 8 179.63923 -0.00004
51 Torsion 6 5 4 11 179.86762 -0.00001
52 Torsion 7 2 1 9 -163.81731 0.00051
53 Torsion 7 2 3 10 -179.35044 -0.00003
54 Torsion 7 6 5 12 -179.92508 -0.00004
55 Torsion 8 7 6 13 -0.15159 -0.00007
56 Torsion 10 3 4 11 -0.46723 -0.00000
57 Torsion 11 4 5 12 -0.13973 0.00001
58 Torsion 12 5 6 13 -0.14241 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13018E-06
Largest S eigenvalue : 7.00497E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 7.00D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 101.1
Time prior to 1st pass: 101.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2524883494 -7.19D+02 4.10D-04 1.51D-04 102.7
d= 0,ls=0.0,diis 2 -382.2525081151 -1.98D-05 7.15D-05 1.13D-05 104.3
d= 0,ls=0.0,diis 3 -382.2525055621 2.55D-06 7.87D-05 3.84D-05 106.0
d= 0,ls=0.0,diis 4 -382.2525091589 -3.60D-06 1.74D-05 8.16D-07 107.6
d= 0,ls=0.0,diis 5 -382.2525092092 -5.03D-08 9.00D-06 2.52D-07 109.3
Total DFT energy = -382.252509209215
One electron energy = -1198.237722564115
Coulomb energy = 530.804285579862
Exchange-Corr. energy = -51.869610690210
Nuclear repulsion energy = 337.050538465248
Numeric. integr. density = 57.999994445749
Total iterative time = 8.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899555D+01
MO Center= -2.2D+00, 2.5D-01, 2.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552712 1 O s 2 0.463278 1 O s
10 0.038380 1 O s 43 0.026692 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887417D+01
MO Center= -7.6D-01, -2.1D+00, 6.9D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045617 8 O s 39 -0.025776 2 C s
Vector 3 Occ=2.000000D+00 E=-1.005254D+01
MO Center= -8.2D-01, 2.8D-01, 9.1D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565153 2 C s 31 0.452661 2 C s
39 0.058554 2 C s 35 0.033991 2 C s
188 0.026136 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004276D+01
MO Center= -1.5D-01, -1.0D+00, 1.3D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565170 7 C s 176 0.452850 7 C s
184 0.050751 7 C s 180 0.034598 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001391D+01
MO Center= -1.4D-01, 1.5D+00, 2.5D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565030 3 C s 60 0.452622 3 C s
159 -0.045367 6 C s 68 0.041653 3 C s
64 0.038614 3 C s 155 0.027753 6 C s
101 0.026556 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000869D+01
MO Center= 1.9D+00, 3.3D-01, -2.0D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564671 5 C s 118 0.452399 5 C s
126 0.046946 5 C s 43 -0.043287 2 C s
130 -0.042272 5 C s 122 0.036763 5 C s
188 0.029670 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000162D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564603 4 C s 89 0.452315 4 C s
97 0.044520 4 C s 93 0.037924 4 C s
188 -0.035139 7 C s 101 -0.033479 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987346D+00
MO Center= 1.3D+00, -8.9D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565109 6 C s 147 0.452773 6 C s
155 0.044757 6 C s 151 0.036737 6 C s
72 -0.025090 3 C s
Vector 9 Occ=2.000000D+00 E=-8.932037D-01
MO Center= -2.0D+00, 3.9D-01, 1.8D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508241 1 O s 10 0.349372 1 O s
2 -0.172167 1 O s 35 0.129249 2 C s
39 0.124135 2 C s 1 -0.111612 1 O s
233 0.093667 9 H s 40 0.069037 2 C px
68 -0.068397 3 C s 36 -0.066284 2 C px
Vector 10 Occ=2.000000D+00 E=-7.914516D-01
MO Center= -5.7D-01, -1.7D+00, 5.1D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459746 8 O s 213 0.358328 8 O s
180 0.208149 7 C s 184 0.168114 7 C s
205 -0.159332 8 O s 204 -0.103312 8 O s
176 -0.097262 7 C s 39 -0.093052 2 C s
211 0.090934 8 O py 151 0.084521 6 C s
Vector 11 Occ=2.000000D+00 E=-6.678307D-01
MO Center= 6.9D-01, 6.0D-01, -7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248651 4 C s 64 0.244927 3 C s
122 0.238911 5 C s 151 0.169159 6 C s
35 0.156713 2 C s 209 -0.107282 8 O s
213 -0.097097 8 O s 97 0.096557 4 C s
89 -0.093868 4 C s 60 -0.089863 3 C s
Vector 12 Occ=2.000000D+00 E=-5.706841D-01
MO Center= 6.0D-01, 4.0D-01, -6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.269036 3 C s 122 -0.263292 5 C s
151 -0.239273 6 C s 35 0.209625 2 C s
155 -0.109501 6 C s 68 0.108297 3 C s
60 -0.102070 3 C s 6 -0.100848 1 O s
118 0.097105 5 C s 126 -0.095244 5 C s
Vector 13 Occ=2.000000D+00 E=-5.432042D-01
MO Center= 3.8D-01, 2.8D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272539 4 C s 35 -0.219370 2 C s
180 -0.219134 7 C s 151 -0.180003 6 C s
209 0.160826 8 O s 213 0.144276 8 O s
39 -0.111660 2 C s 155 -0.107686 6 C s
89 -0.100951 4 C s 97 0.098483 4 C s
Vector 14 Occ=2.000000D+00 E=-4.526449D-01
MO Center= -2.9D-01, 3.1D-01, 2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.195075 6 C s 64 0.189172 3 C s
43 0.177596 2 C s 35 -0.156705 2 C s
68 0.153559 3 C s 188 0.147539 7 C s
189 0.141048 7 C px 7 -0.140068 1 O px
159 -0.132580 6 C s 8 0.126209 1 O py
Vector 15 Occ=2.000000D+00 E=-4.161632D-01
MO Center= 5.4D-01, 3.5D-01, -5.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.227045 7 C s 93 0.201757 4 C s
122 -0.193711 5 C s 65 0.124663 3 C px
152 -0.124027 6 C px 37 -0.122561 2 C py
209 -0.122336 8 O s 213 -0.104450 8 O s
264 -0.103922 12 H s 35 -0.100429 2 C s
Vector 16 Occ=2.000000D+00 E=-3.713780D-01
MO Center= -2.4D-01, 4.8D-01, 1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.164258 1 O px 36 -0.148118 2 C px
151 0.145483 6 C s 8 -0.141034 1 O py
66 0.130549 3 C py 234 -0.126667 9 H s
11 0.120107 1 O px 95 0.115835 4 C py
130 0.115998 5 C s 274 0.112296 13 H s
Vector 17 Occ=2.000000D+00 E=-3.203387D-01
MO Center= 8.1D-01, 6.9D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.155456 4 C px 123 0.151403 5 C px
180 0.138433 7 C s 65 -0.134747 3 C px
254 0.128826 11 H s 264 0.120212 12 H s
8 0.115630 1 O py 188 0.112299 7 C s
90 0.111639 4 C px 119 0.109245 5 C px
Vector 18 Occ=2.000000D+00 E=-3.004901D-01
MO Center= 1.9D-02, 3.5D-01, -4.6D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.162671 2 C py 66 -0.147760 3 C py
7 0.141612 1 O px 181 0.117279 7 C px
11 0.112741 1 O px 33 0.113030 2 C py
93 0.110302 4 C s 180 -0.109945 7 C s
62 -0.104756 3 C py 124 0.104573 5 C py
Vector 19 Occ=2.000000D+00 E=-2.645265D-01
MO Center= 4.7D-01, 3.5D-01, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.151542 6 C px 66 -0.137051 3 C py
244 -0.135057 10 H s 35 0.134370 2 C s
95 0.122382 4 C py 274 0.112434 13 H s
180 -0.110664 7 C s 243 -0.108579 10 H s
148 0.105723 6 C px 122 -0.105165 5 C s
Vector 20 Occ=2.000000D+00 E=-2.509283D-01
MO Center= -6.9D-01, 1.8D-01, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.225964 1 O pz 13 0.189095 1 O pz
10 0.156277 1 O s 5 0.155230 1 O pz
38 0.134551 2 C pz 153 -0.107614 6 C py
123 0.105282 5 C px 6 0.100944 1 O s
7 -0.093904 1 O px 36 0.094265 2 C px
Vector 21 Occ=2.000000D+00 E=-2.385721D-01
MO Center= 2.5D-01, 2.0D-01, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.184826 2 C s 159 -0.145463 6 C s
153 -0.136814 6 C py 9 -0.130747 1 O pz
95 -0.119535 4 C py 13 -0.115128 1 O pz
124 0.114324 5 C py 254 -0.112606 11 H s
8 -0.111690 1 O py 38 -0.111645 2 C pz
Vector 22 Occ=2.000000D+00 E=-2.194444D-01
MO Center= -8.6D-01, -6.4D-01, 6.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.312682 2 C s 101 -0.296296 4 C s
188 -0.293493 7 C s 211 -0.201621 8 O py
8 -0.188353 1 O py 213 0.187264 8 O s
72 0.161333 3 C s 12 -0.146474 1 O py
215 -0.146128 8 O py 207 -0.141740 8 O py
Vector 23 Occ=2.000000D+00 E=-1.959304D-01
MO Center= 7.9D-01, -2.4D-02, -8.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152218 4 C px 181 0.147116 7 C px
123 0.144201 5 C px 65 0.140779 3 C px
152 -0.130350 6 C px 156 -0.121509 6 C px
264 0.119916 12 H s 7 0.118432 1 O px
274 -0.113137 13 H s 211 -0.110508 8 O py
Vector 24 Occ=2.000000D+00 E=-1.850042D-01
MO Center= -6.5D-02, -3.9D-01, 5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.164208 1 O pz 13 0.145476 1 O pz
211 0.144164 8 O py 182 -0.128924 7 C py
213 -0.122383 8 O s 5 0.113059 1 O pz
37 0.109998 2 C py 124 -0.107834 5 C py
101 0.105691 4 C s 153 0.103517 6 C py
Vector 25 Occ=2.000000D+00 E=-1.744099D-01
MO Center= -4.7D-01, -1.4D-01, 6.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.296578 2 C s 9 -0.207839 1 O pz
13 -0.189661 1 O pz 72 0.165612 3 C s
101 -0.154236 4 C s 5 -0.142469 1 O pz
8 -0.141149 1 O py 188 -0.140998 7 C s
12 -0.118513 1 O py 73 0.108067 3 C px
Vector 26 Occ=2.000000D+00 E=-1.435886D-01
MO Center= 2.0D-01, -2.8D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241694 8 O pz 216 0.213808 8 O pz
96 -0.183990 4 C pz 183 0.170521 7 C pz
208 0.166121 8 O pz 67 -0.144427 3 C pz
100 -0.138656 4 C pz 125 -0.127690 5 C pz
92 -0.121633 4 C pz 179 0.114949 7 C pz
Vector 27 Occ=2.000000D+00 E=-7.433141D-02
MO Center= 3.8D-01, 3.6D-01, -3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.218418 3 C pz 71 0.194889 3 C pz
125 -0.193578 5 C pz 154 -0.185390 6 C pz
129 -0.173226 5 C pz 9 -0.161511 1 O pz
158 -0.156104 6 C pz 13 -0.155021 1 O pz
63 0.145749 3 C pz 38 0.141759 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.389576D-02
MO Center= -5.7D-01, -1.8D+00, 5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.984380 2 C s 159 -0.915132 6 C s
189 0.451183 7 C px 210 0.342862 8 O px
214 0.333710 8 O px 190 -0.274089 7 C py
160 0.249500 6 C px 72 -0.243162 3 C s
206 0.239869 8 O px 130 0.221289 5 C s
Vector 29 Occ=2.000000D+00 E=-6.850818D-03
MO Center= 8.5D-02, -3.8D-01, -9.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.339413 7 C s 43 0.334056 2 C s
212 -0.248228 8 O pz 216 -0.237238 8 O pz
130 0.219795 5 C s 100 -0.203162 4 C pz
42 0.194264 2 C pz 96 -0.192856 4 C pz
44 0.179801 2 C px 38 0.178414 2 C pz
Vector 30 Occ=0.000000D+00 E= 9.496631D-02
MO Center= -7.5D-01, 3.3D+00, -4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.462313 2 C s 246 -3.468225 10 H s
130 3.279873 5 C s 256 -2.492392 11 H s
159 -2.246578 6 C s 101 2.153647 4 C s
74 1.910344 3 C py 73 -1.658617 3 C px
72 1.379207 3 C s 103 1.358566 4 C py
Vector 31 Occ=0.000000D+00 E= 1.049750D-01
MO Center= 1.7D+00, 1.8D+00, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.938392 7 C s 159 5.527540 6 C s
130 4.297741 5 C s 160 -3.917423 6 C px
266 -3.850387 12 H s 189 -3.610197 7 C px
256 -3.627426 11 H s 43 -3.066128 2 C s
72 2.992375 3 C s 131 2.934971 5 C px
Vector 32 Occ=0.000000D+00 E= 1.187324D-01
MO Center= 1.9D+00, 9.6D-01, -2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.692113 7 C s 43 -7.523625 2 C s
256 5.774810 11 H s 101 5.503251 4 C s
102 -5.419168 4 C px 266 -5.342799 12 H s
131 5.313782 5 C px 130 -4.243997 5 C s
103 -4.138783 4 C py 72 -3.892287 3 C s
Vector 33 Occ=0.000000D+00 E= 1.346329D-01
MO Center= 1.0D+00, 6.9D-02, -4.7D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.503324 2 C s 159 -10.273357 6 C s
130 9.285146 5 C s 276 -7.495389 13 H s
246 -7.261180 10 H s 161 -6.349724 6 C py
45 -5.816965 2 C py 73 -5.769985 3 C px
131 -5.775584 5 C px 44 5.732636 2 C px
Vector 34 Occ=0.000000D+00 E= 1.486472D-01
MO Center= 1.2D+00, 5.8D-01, -2.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.179510 5 C s 72 -7.289205 3 C s
266 7.152896 12 H s 43 6.988568 2 C s
256 -6.773633 11 H s 131 -6.669287 5 C px
103 6.313213 4 C py 276 -6.028633 13 H s
246 5.708200 10 H s 160 4.050899 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572325D-01
MO Center= 1.4D-01, 5.5D-01, -5.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.424767 5 C s 72 -1.648131 3 C s
43 1.630383 2 C s 103 1.412156 4 C py
256 -1.361759 11 H s 75 -1.165407 3 C pz
188 -1.165652 7 C s 246 1.149412 10 H s
131 -0.972700 5 C px 159 -0.953193 6 C s
Vector 36 Occ=0.000000D+00 E= 1.780333D-01
MO Center= 1.0D+00, 6.2D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.015778 4 C pz 133 -1.552827 5 C pz
188 1.049770 7 C s 75 -0.907678 3 C pz
130 -0.455946 5 C s 101 0.448678 4 C s
189 0.438136 7 C px 160 0.413693 6 C px
162 0.400825 6 C pz 44 -0.377646 2 C px
Vector 37 Occ=0.000000D+00 E= 1.840149D-01
MO Center= -3.3D-01, 4.8D-02, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.044033 5 C s 159 -8.221744 6 C s
188 -6.690277 7 C s 44 6.078820 2 C px
101 5.636813 4 C s 73 -4.990137 3 C px
45 -4.050916 2 C py 161 -3.836097 6 C py
246 -3.072035 10 H s 236 2.905730 9 H s
Vector 38 Occ=0.000000D+00 E= 1.896230D-01
MO Center= 9.3D-01, 7.9D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.503735 4 C s 43 -6.520662 2 C s
188 4.003791 7 C s 159 -3.316164 6 C s
73 -2.718407 3 C px 190 2.433268 7 C py
72 -2.125260 3 C s 131 2.092176 5 C px
102 -1.795948 4 C px 130 -1.680804 5 C s
Vector 39 Occ=0.000000D+00 E= 2.009557D-01
MO Center= -1.5D+00, 3.7D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.560526 4 C s 188 28.471613 7 C s
43 -17.249176 2 C s 159 -14.818460 6 C s
73 -12.051081 3 C px 130 -10.869716 5 C s
72 -9.798569 3 C s 189 9.391778 7 C px
102 -8.833013 4 C px 44 -6.881425 2 C px
Vector 40 Occ=0.000000D+00 E= 2.103547D-01
MO Center= 3.3D-01, 5.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.012041 2 C s 130 16.255715 5 C s
188 -14.923096 7 C s 101 -8.518548 4 C s
44 6.330758 2 C px 131 -6.350928 5 C px
159 -5.314504 6 C s 103 5.108749 4 C py
190 -4.427448 7 C py 256 -3.799352 11 H s
Vector 41 Occ=0.000000D+00 E= 2.137961D-01
MO Center= 3.1D-01, 6.0D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.570795 2 C s 188 -6.149644 7 C s
130 5.582442 5 C s 101 -4.997553 4 C s
131 -4.063664 5 C px 102 3.329401 4 C px
103 3.108204 4 C py 190 -2.898899 7 C py
73 -2.722441 3 C px 256 -2.368140 11 H s
Vector 42 Occ=0.000000D+00 E= 2.192606D-01
MO Center= 2.3D+00, 1.6D+00, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.090969 7 C s 159 11.382203 6 C s
72 9.922227 3 C s 160 -8.886985 6 C px
189 -7.132296 7 C px 102 6.832982 4 C px
130 6.251065 5 C s 256 -6.217576 11 H s
266 -5.727066 12 H s 131 5.436388 5 C px
Vector 43 Occ=0.000000D+00 E= 2.219988D-01
MO Center= 4.5D-01, 2.7D+00, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.255297 5 C s 43 20.550481 2 C s
188 -19.405279 7 C s 159 -10.181530 6 C s
131 -8.604666 5 C px 103 7.063610 4 C py
246 -6.850278 10 H s 74 5.834609 3 C py
45 -5.684718 2 C py 44 5.312880 2 C px
Vector 44 Occ=0.000000D+00 E= 2.288410D-01
MO Center= 1.6D-01, 1.6D-01, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.891420 6 C s 72 6.161743 3 C s
43 -5.954587 2 C s 160 -5.624855 6 C px
188 -4.588672 7 C s 189 -4.331059 7 C px
73 3.694434 3 C px 132 -3.238244 5 C py
102 3.193584 4 C px 45 3.080986 2 C py
Vector 45 Occ=0.000000D+00 E= 2.370075D-01
MO Center= 1.5D+00, -9.8D-02, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.545964 2 C s 159 -13.734665 6 C s
131 -11.073790 5 C px 101 -10.664194 4 C s
188 -9.674824 7 C s 130 8.189436 5 C s
266 7.821910 12 H s 189 5.740132 7 C px
74 5.581270 3 C py 44 5.177241 2 C px
Vector 46 Occ=0.000000D+00 E= 2.425911D-01
MO Center= 9.4D-01, -6.9D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.148926 5 C s 72 25.948327 3 C s
159 24.865757 6 C s 73 18.414246 3 C px
102 14.765847 4 C px 101 -14.513987 4 C s
160 -12.882197 6 C px 43 -12.458863 2 C s
45 11.635946 2 C py 44 -10.068479 2 C px
Vector 47 Occ=0.000000D+00 E= 2.550283D-01
MO Center= 7.5D-01, 3.0D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.231449 4 C s 159 -4.361265 6 C s
73 -3.444387 3 C px 133 2.737277 5 C pz
104 -2.616075 4 C pz 191 -2.434544 7 C pz
246 -2.422791 10 H s 161 -2.255808 6 C py
45 -2.242735 2 C py 103 -2.156961 4 C py
Vector 48 Occ=0.000000D+00 E= 2.596152D-01
MO Center= 4.7D-01, 1.1D+00, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.158664 3 C s 130 -14.512959 5 C s
103 -13.731227 4 C py 74 12.588604 3 C py
102 9.104243 4 C px 101 -8.674687 4 C s
246 -6.436608 10 H s 161 -5.952771 6 C py
43 5.807264 2 C s 73 5.613478 3 C px
Vector 49 Occ=0.000000D+00 E= 2.601339D-01
MO Center= 7.3D-01, -3.1D-01, 8.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.687145 2 C s 101 -18.190704 4 C s
189 16.161598 7 C px 72 -15.982474 3 C s
132 14.589377 5 C py 130 13.149778 5 C s
159 -12.125230 6 C s 102 -11.831479 4 C px
160 10.470026 6 C px 45 -5.882113 2 C py
Vector 50 Occ=0.000000D+00 E= 2.631146D-01
MO Center= 1.6D-01, 2.6D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.202250 3 C s 130 -6.299579 5 C s
102 4.767161 4 C px 43 -4.541068 2 C s
159 3.859000 6 C s 189 -3.737379 7 C px
132 -3.681281 5 C py 46 -3.509556 2 C pz
75 3.504907 3 C pz 73 2.778500 3 C px
Vector 51 Occ=0.000000D+00 E= 2.707098D-01
MO Center= 1.4D+00, 2.6D-02, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.533792 2 C s 160 9.950731 6 C px
131 -8.438856 5 C px 276 -8.050312 13 H s
266 7.337756 12 H s 103 6.413591 4 C py
159 -5.332911 6 C s 44 5.296343 2 C px
256 -5.240316 11 H s 161 -5.194152 6 C py
Vector 52 Occ=0.000000D+00 E= 2.749010D-01
MO Center= 4.9D-01, 4.0D-01, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.768443 4 C s 159 -13.588571 6 C s
130 -12.369737 5 C s 72 9.992684 3 C s
103 -10.013765 4 C py 43 -8.842191 2 C s
132 -7.391512 5 C py 131 6.341048 5 C px
188 5.832827 7 C s 256 5.605174 11 H s
Vector 53 Occ=0.000000D+00 E= 2.808193D-01
MO Center= 5.1D-01, -4.8D-01, 7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.953173 7 C pz 46 -7.221071 2 C pz
162 -6.625952 6 C pz 101 -5.801222 4 C s
133 5.714486 5 C pz 104 -5.444950 4 C pz
75 5.383433 3 C pz 72 4.032950 3 C s
73 3.245093 3 C px 130 -3.249457 5 C s
Vector 54 Occ=0.000000D+00 E= 2.843165D-01
MO Center= 2.6D-01, 2.9D-02, -4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.748521 5 C s 72 -16.865651 3 C s
188 -9.319651 7 C s 102 -8.643970 4 C px
161 -8.311176 6 C py 131 -7.905926 5 C px
159 7.852928 6 C s 103 7.577109 4 C py
132 7.235453 5 C py 43 -6.578388 2 C s
Vector 55 Occ=0.000000D+00 E= 3.056580D-01
MO Center= 6.1D-01, -2.5D-01, -2.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.049824 6 C s 43 61.911721 2 C s
72 36.479065 3 C s 130 -33.691555 5 C s
102 30.405841 4 C px 189 27.180507 7 C px
132 -25.749195 5 C py 73 16.721451 3 C px
103 -15.606271 4 C py 190 -15.264720 7 C py
Vector 56 Occ=0.000000D+00 E= 3.147746D-01
MO Center= 1.1D+00, -6.3D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 73.168561 4 C s 188 -48.396967 7 C s
159 -44.346007 6 C s 132 -40.799865 5 C py
130 38.902156 5 C s 160 -36.030434 6 C px
43 -31.515781 2 C s 161 -26.258804 6 C py
73 -16.250654 3 C px 45 -14.971244 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267188D-01
MO Center= 4.3D-02, 2.2D-01, -8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.254374 4 C s 130 -41.324504 5 C s
188 36.671470 7 C s 159 -26.286234 6 C s
43 -25.010424 2 C s 103 -14.628697 4 C py
72 12.172901 3 C s 132 -10.255067 5 C py
131 9.020814 5 C px 189 7.629906 7 C px
Vector 58 Occ=0.000000D+00 E= 3.376889D-01
MO Center= 1.2D-01, 3.9D-01, 9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 69.913466 7 C s 72 -48.838064 3 C s
160 34.785307 6 C px 132 30.225921 5 C py
102 -28.712136 4 C px 189 26.328437 7 C px
159 -23.516358 6 C s 101 22.852533 4 C s
130 -18.447188 5 C s 73 -15.785408 3 C px
Vector 59 Occ=0.000000D+00 E= 3.439289D-01
MO Center= 1.3D-01, 7.7D-02, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 59.244143 5 C s 43 50.745466 2 C s
159 -37.724839 6 C s 72 -30.516510 3 C s
188 -26.610797 7 C s 73 -19.690214 3 C px
45 -19.322676 2 C py 44 19.100670 2 C px
131 -12.818379 5 C px 103 11.074827 4 C py
Vector 60 Occ=0.000000D+00 E= 3.491268D-01
MO Center= 2.9D-01, 2.1D-02, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.087337 2 C s 188 -21.817609 7 C s
130 15.655935 5 C s 159 -12.225249 6 C s
101 -9.916199 4 C s 44 6.619055 2 C px
45 -5.475678 2 C py 132 -4.313710 5 C py
102 4.191218 4 C px 161 -4.201030 6 C py
Vector 61 Occ=0.000000D+00 E= 3.560638D-01
MO Center= -5.1D-01, 9.5D-01, 6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -31.427809 7 C s 43 28.959816 2 C s
72 25.986255 3 C s 101 -24.916958 4 C s
73 18.541064 3 C px 102 17.510879 4 C px
132 -12.651342 5 C py 160 -7.263667 6 C px
159 -6.406892 6 C s 103 -5.957835 4 C py
Vector 62 Occ=0.000000D+00 E= 3.792435D-01
MO Center= -7.7D-01, 1.5D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.345744 2 C s 130 14.512769 5 C s
101 -14.331555 4 C s 72 -12.525738 3 C s
44 8.617895 2 C px 131 -8.273649 5 C px
132 7.414045 5 C py 188 -7.339476 7 C s
160 6.307888 6 C px 73 -5.136615 3 C px
Vector 63 Occ=0.000000D+00 E= 3.987556D-01
MO Center= -5.7D-01, 3.0D-01, 6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.251666 7 C s 72 -24.803088 3 C s
73 -17.935283 3 C px 101 17.106871 4 C s
102 -13.210610 4 C px 43 -12.950970 2 C s
160 12.414687 6 C px 132 11.692212 5 C py
159 -9.096966 6 C s 161 8.713964 6 C py
Vector 64 Occ=0.000000D+00 E= 4.134804D-01
MO Center= 2.3D-01, 9.3D-02, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.870561 7 C s 72 -27.943777 3 C s
43 -26.469236 2 C s 132 24.132331 5 C py
102 -22.449807 4 C px 159 18.823263 6 C s
160 17.804591 6 C px 130 -12.635255 5 C s
74 -10.634681 3 C py 131 6.358570 5 C px
Vector 65 Occ=0.000000D+00 E= 4.164848D-01
MO Center= 9.7D-01, 1.1D+00, -9.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.748078 4 C s 159 -13.969194 6 C s
102 -12.746465 4 C px 73 -12.545874 3 C px
43 -11.387882 2 C s 131 10.935509 5 C px
130 9.318385 5 C s 72 -8.925161 3 C s
256 8.348931 11 H s 103 -8.297657 4 C py
Vector 66 Occ=0.000000D+00 E= 4.216999D-01
MO Center= -1.9D-01, 1.2D+00, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.687211 5 C s 188 -24.310556 7 C s
103 19.338618 4 C py 74 -15.862246 3 C py
159 13.421652 6 C s 189 -11.804325 7 C px
160 -11.393441 6 C px 72 -10.432683 3 C s
256 -9.177667 11 H s 246 7.998902 10 H s
Vector 67 Occ=0.000000D+00 E= 4.355946D-01
MO Center= 6.2D-01, 2.5D-01, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.721880 5 C s 72 -24.968175 3 C s
43 24.659661 2 C s 159 -20.858474 6 C s
73 -17.780235 3 C px 131 -15.423118 5 C px
45 -12.243865 2 C py 188 -11.135761 7 C s
102 -10.148428 4 C px 160 9.162871 6 C px
Vector 68 Occ=0.000000D+00 E= 4.440399D-01
MO Center= 1.0D+00, -3.3D-01, -1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.840867 5 C s 159 -11.710402 6 C s
43 11.580797 2 C s 131 -10.675260 5 C px
161 -10.370819 6 C py 188 -10.333129 7 C s
276 -7.787581 13 H s 160 6.502427 6 C px
45 -6.205636 2 C py 266 5.401419 12 H s
Vector 69 Occ=0.000000D+00 E= 4.496099D-01
MO Center= -5.9D-01, -1.2D+00, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.807738 5 C s 188 -21.413364 7 C s
43 14.902840 2 C s 101 -12.461356 4 C s
44 10.098133 2 C px 161 -9.268818 6 C py
131 -8.734464 5 C px 72 -7.535383 3 C s
189 -7.280783 7 C px 190 -6.052237 7 C py
Vector 70 Occ=0.000000D+00 E= 4.691705D-01
MO Center= -1.2D+00, -4.6D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -27.215221 3 C s 43 24.981027 2 C s
132 22.258908 5 C py 160 21.438847 6 C px
101 -17.620651 4 C s 188 16.200526 7 C s
102 -14.723269 4 C px 130 13.246232 5 C s
14 -11.184451 1 O s 189 9.664800 7 C px
Vector 71 Occ=0.000000D+00 E= 4.830432D-01
MO Center= -1.4D+00, -9.6D-01, 8.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.176326 2 C s 160 8.338911 6 C px
14 7.035282 1 O s 101 -6.966503 4 C s
188 6.855261 7 C s 190 -6.671462 7 C py
159 -6.410680 6 C s 189 6.102825 7 C px
132 5.069162 5 C py 72 -5.012040 3 C s
Vector 72 Occ=0.000000D+00 E= 4.872066D-01
MO Center= -1.2D+00, -1.4D+00, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.511474 2 C s 101 -18.109743 4 C s
160 14.025771 6 C px 132 11.438092 5 C py
189 9.854216 7 C px 72 -9.568792 3 C s
188 8.915277 7 C s 190 -8.086556 7 C py
46 -5.762220 2 C pz 161 5.539027 6 C py
Vector 73 Occ=0.000000D+00 E= 4.971557D-01
MO Center= -1.4D-02, -9.4D-01, 7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.961059 4 C s 159 -39.719968 6 C s
103 -18.500466 4 C py 130 -15.900660 5 C s
189 14.099788 7 C px 188 13.968344 7 C s
45 -13.697483 2 C py 132 -13.557904 5 C py
161 -9.191318 6 C py 43 -8.990499 2 C s
Vector 74 Occ=0.000000D+00 E= 5.067157D-01
MO Center= 4.0D-01, 1.2D-01, -6.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.146465 2 C s 188 -25.463335 7 C s
101 -24.420100 4 C s 130 22.545461 5 C s
131 -12.587826 5 C px 103 8.693425 4 C py
102 6.642566 4 C px 190 -5.822608 7 C py
44 5.755470 2 C px 266 5.376201 12 H s
Vector 75 Occ=0.000000D+00 E= 5.214913D-01
MO Center= 2.9D-01, 1.1D-01, 8.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.830910 5 C s 188 -13.714930 7 C s
161 -12.120925 6 C py 44 10.247366 2 C px
43 7.512359 2 C s 73 -7.165928 3 C px
45 -6.432133 2 C py 189 -6.376478 7 C px
276 -5.423574 13 H s 131 -4.757519 5 C px
Vector 76 Occ=0.000000D+00 E= 5.444072D-01
MO Center= 2.9D-01, -2.0D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.873640 7 C s 159 -19.016439 6 C s
101 18.625434 4 C s 189 12.200636 7 C px
73 -9.382370 3 C px 72 -8.976572 3 C s
45 -7.362304 2 C py 160 7.196911 6 C px
217 -5.248208 8 O s 131 4.887794 5 C px
Vector 77 Occ=0.000000D+00 E= 5.575015D-01
MO Center= 2.5D-01, 2.0D-01, 1.0D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.400179 7 C s 43 -36.193673 2 C s
130 -27.225809 5 C s 101 16.210755 4 C s
159 14.250334 6 C s 72 -10.665924 3 C s
102 -10.118069 4 C px 132 10.017736 5 C py
44 -9.179775 2 C px 161 9.081725 6 C py
Vector 78 Occ=0.000000D+00 E= 5.684661D-01
MO Center= -1.7D-01, -6.6D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.785183 2 C s 159 -34.593176 6 C s
189 15.852156 7 C px 188 -11.609471 7 C s
190 -10.767182 7 C py 45 -7.338444 2 C py
130 6.768797 5 C s 101 -6.415392 4 C s
14 -5.746668 1 O s 102 5.695461 4 C px
Vector 79 Occ=0.000000D+00 E= 5.947995D-01
MO Center= -1.8D-01, -1.6D-01, 1.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.089168 3 C s 14 -5.715075 1 O s
39 4.734279 2 C s 159 -4.742039 6 C s
217 4.694842 8 O s 131 4.425507 5 C px
43 4.264596 2 C s 103 -4.274567 4 C py
74 3.970974 3 C py 188 -3.804357 7 C s
Vector 80 Occ=0.000000D+00 E= 5.998314D-01
MO Center= 5.6D-01, 2.3D-01, -8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.515747 4 C s 43 -13.639977 2 C s
155 7.657312 6 C s 130 -7.507729 5 C s
188 6.757957 7 C s 68 -6.460378 3 C s
184 5.772211 7 C s 159 -5.167053 6 C s
217 -4.907674 8 O s 72 4.497772 3 C s
Vector 81 Occ=0.000000D+00 E= 6.100426D-01
MO Center= 3.9D-01, 2.5D-01, -1.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.725813 2 C s 130 8.961531 5 C s
72 -8.489504 3 C s 184 7.864838 7 C s
159 -7.758187 6 C s 68 6.854467 3 C s
14 -6.051811 1 O s 189 6.052824 7 C px
39 5.859485 2 C s 160 4.908082 6 C px
Vector 82 Occ=0.000000D+00 E= 6.315280D-01
MO Center= 9.7D-01, 6.0D-01, -7.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.439476 2 C s 72 6.721362 3 C s
101 -6.481322 4 C s 159 -6.039581 6 C s
130 -4.784154 5 C s 102 4.496898 4 C px
160 4.485200 6 C px 131 -4.131204 5 C px
74 3.827739 3 C py 190 -3.669197 7 C py
Vector 83 Occ=0.000000D+00 E= 6.412452D-01
MO Center= 9.9D-01, 8.0D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.648598 3 C s 101 -3.037577 4 C s
43 2.461152 2 C s 188 -2.191445 7 C s
159 1.900462 6 C s 102 1.636220 4 C px
68 -1.550403 3 C s 73 1.364713 3 C px
132 -1.248282 5 C py 74 1.239104 3 C py
Vector 84 Occ=0.000000D+00 E= 6.485457D-01
MO Center= -4.5D-01, 7.3D-01, 6.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.151218 3 C s 188 -14.153225 7 C s
159 13.643844 6 C s 160 -9.370931 6 C px
101 -9.129764 4 C s 189 -8.185196 7 C px
132 -7.014523 5 C py 73 6.852876 3 C px
102 6.578512 4 C px 97 6.257188 4 C s
Vector 85 Occ=0.000000D+00 E= 6.737170D-01
MO Center= 3.6D-01, 6.3D-01, -5.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.434921 4 C s 126 -10.478879 5 C s
159 -8.948669 6 C s 68 -8.875146 3 C s
101 6.089229 4 C s 73 -5.880163 3 C px
103 -5.766368 4 C py 155 5.720248 6 C s
74 5.185816 3 C py 246 -4.927179 10 H s
Vector 86 Occ=0.000000D+00 E= 6.842232D-01
MO Center= 3.3D-01, 8.5D-01, 4.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.186039 6 C s 43 9.085294 2 C s
189 5.933715 7 C px 126 -4.325159 5 C s
160 3.842022 6 C px 155 3.438561 6 C s
188 3.447113 7 C s 72 -3.391571 3 C s
161 2.814608 6 C py 190 -2.739663 7 C py
Vector 87 Occ=0.000000D+00 E= 6.936275D-01
MO Center= 6.6D-01, 2.7D-01, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.673807 2 C s 159 -10.874851 6 C s
189 6.045456 7 C px 130 -5.694125 5 C s
101 -4.989051 4 C s 126 -4.240066 5 C s
184 -4.115824 7 C s 103 -3.930442 4 C py
160 3.837151 6 C px 190 -3.850769 7 C py
Vector 88 Occ=0.000000D+00 E= 6.978932D-01
MO Center= 4.1D-01, 2.0D-01, 1.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.670649 2 C s 159 -15.500423 6 C s
189 10.229649 7 C px 101 -8.401729 4 C s
130 -8.052567 5 C s 160 7.893646 6 C px
126 -6.325457 5 C s 190 -6.182022 7 C py
161 5.648174 6 C py 188 5.358582 7 C s
Vector 89 Occ=0.000000D+00 E= 7.201508D-01
MO Center= 6.0D-01, 3.3D-01, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.031634 6 C s 188 8.126102 7 C s
43 -6.590922 2 C s 101 -6.457783 4 C s
132 6.273668 5 C py 68 -5.537631 3 C s
130 -5.028160 5 C s 39 4.995009 2 C s
155 -4.929293 6 C s 45 4.623839 2 C py
Vector 90 Occ=0.000000D+00 E= 7.288552D-01
MO Center= 4.1D-01, 7.2D-01, -1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.363322 6 C s 101 18.763009 4 C s
132 -14.695172 5 C py 72 13.234038 3 C s
160 -8.959231 6 C px 188 -8.121988 7 C s
102 7.992720 4 C px 103 -7.089260 4 C py
68 6.679629 3 C s 45 -6.190392 2 C py
Vector 91 Occ=0.000000D+00 E= 7.316190D-01
MO Center= 1.5D-01, 4.1D-01, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.223836 6 C s 72 22.962876 3 C s
130 -16.883264 5 C s 101 -15.841065 4 C s
73 13.794768 3 C px 102 12.165480 4 C px
188 -9.786447 7 C s 45 9.184424 2 C py
189 -9.001511 7 C px 160 -8.924185 6 C px
Vector 92 Occ=0.000000D+00 E= 7.486426D-01
MO Center= 2.0D-01, 2.0D-01, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.143086 7 C s 43 28.081937 2 C s
130 26.280375 5 C s 101 -21.918478 4 C s
39 -13.700871 2 C s 44 9.937629 2 C px
103 8.377369 4 C py 155 7.617066 6 C s
126 -7.560636 5 C s 131 -7.548486 5 C px
Vector 93 Occ=0.000000D+00 E= 7.702713D-01
MO Center= 1.2D-01, 3.9D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.517751 7 C s 130 -5.784869 5 C s
159 -3.613092 6 C s 101 3.372654 4 C s
189 2.780254 7 C px 97 -2.237122 4 C s
103 -1.977487 4 C py 68 1.812164 3 C s
160 1.800773 6 C px 75 -1.765250 3 C pz
Vector 94 Occ=0.000000D+00 E= 7.750791D-01
MO Center= 7.3D-01, 3.4D-01, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.926085 7 C s 130 -14.405841 5 C s
43 -6.735142 2 C s 101 5.856935 4 C s
160 5.590704 6 C px 189 5.546198 7 C px
44 -4.995807 2 C px 132 4.395606 5 C py
103 -4.167213 4 C py 161 3.563718 6 C py
Vector 95 Occ=0.000000D+00 E= 7.826043D-01
MO Center= 9.9D-01, 3.6D-01, -3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.836329 5 C s 188 -21.171669 7 C s
159 13.207915 6 C s 97 11.896330 4 C s
189 -9.890851 7 C px 101 -8.716324 4 C s
160 -8.670177 6 C px 103 7.736213 4 C py
126 -7.496721 5 C s 39 6.496536 2 C s
Vector 96 Occ=0.000000D+00 E= 7.857681D-01
MO Center= 5.6D-01, 4.0D-01, -1.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.170339 6 C s 97 6.087007 4 C s
126 -5.129860 5 C s 101 -5.051338 4 C s
130 4.577992 5 C s 102 -3.666969 4 C px
131 3.349054 5 C px 127 3.129437 5 C px
132 3.019015 5 C py 155 2.985213 6 C s
Vector 97 Occ=0.000000D+00 E= 7.991997D-01
MO Center= 7.0D-01, 8.6D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.368325 2 C s 188 -25.821127 7 C s
130 21.221508 5 C s 101 -18.913658 4 C s
97 13.488325 4 C s 131 -12.318151 5 C px
184 9.757825 7 C s 39 -9.631519 2 C s
74 9.237377 3 C py 126 -9.011461 5 C s
Vector 98 Occ=0.000000D+00 E= 8.081479D-01
MO Center= 9.9D-01, 8.7D-01, -5.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 11.964686 4 C px 188 -11.388268 7 C s
39 10.983059 2 C s 72 10.802931 3 C s
132 -9.793625 5 C py 43 8.484731 2 C s
160 -7.135011 6 C px 126 6.486042 5 C s
255 -6.206685 11 H s 103 6.119309 4 C py
Vector 99 Occ=0.000000D+00 E= 8.146387D-01
MO Center= 1.2D+00, 6.6D-01, -3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.055589 6 C s 130 25.818597 5 C s
72 -21.180449 3 C s 43 19.052530 2 C s
73 -15.881977 3 C px 131 -14.192874 5 C px
126 -14.037584 5 C s 68 12.088012 3 C s
45 -11.878775 2 C py 155 11.254007 6 C s
Vector 100 Occ=0.000000D+00 E= 8.189197D-01
MO Center= 4.6D-01, -1.3D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.469561 6 C s 72 11.985795 3 C s
160 -9.282662 6 C px 101 -8.488759 4 C s
73 8.189383 3 C px 188 -7.115559 7 C s
39 -6.376968 2 C s 43 -6.137486 2 C s
102 6.162351 4 C px 189 -5.762330 7 C px
Vector 101 Occ=0.000000D+00 E= 8.269271D-01
MO Center= 7.9D-01, 1.5D-01, -2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.922900 2 C s 159 -14.243899 6 C s
160 13.845563 6 C px 101 -11.639588 4 C s
68 -10.229856 3 C s 184 -8.279939 7 C s
39 7.612444 2 C s 189 7.214179 7 C px
132 6.954545 5 C py 44 6.670717 2 C px
Vector 102 Occ=0.000000D+00 E= 8.309921D-01
MO Center= 1.7D-01, -3.9D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.799350 7 C s 101 14.318341 4 C s
159 -9.797122 6 C s 188 6.852137 7 C s
126 6.717449 5 C s 39 -6.456343 2 C s
97 -6.381634 4 C s 103 -5.956810 4 C py
161 -5.735259 6 C py 217 -5.519088 8 O s
Vector 103 Occ=0.000000D+00 E= 8.583497D-01
MO Center= 4.1D-01, 2.7D-01, 3.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.421405 7 C s 155 -4.951122 6 C s
130 4.103800 5 C s 188 -2.675685 7 C s
185 2.426249 7 C px 72 -2.178216 3 C s
102 -1.857467 4 C px 156 1.851181 6 C px
43 -1.817666 2 C s 161 -1.522367 6 C py
Vector 104 Occ=0.000000D+00 E= 8.689475D-01
MO Center= 7.1D-01, 6.1D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.144167 7 C s 155 -5.309212 6 C s
72 -3.890261 3 C s 132 3.659686 5 C py
184 3.095080 7 C s 160 2.812813 6 C px
102 -2.779312 4 C px 189 2.671188 7 C px
97 2.653175 4 C s 130 -2.583107 5 C s
Vector 105 Occ=0.000000D+00 E= 8.796740D-01
MO Center= 4.6D-01, 1.2D-02, -5.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.244380 7 C s 72 -10.575378 3 C s
130 -10.277768 5 C s 68 9.663630 3 C s
43 -9.552566 2 C s 132 9.131418 5 C py
102 -7.870218 4 C px 160 7.523374 6 C px
184 -7.124285 7 C s 101 6.818032 4 C s
Vector 106 Occ=0.000000D+00 E= 8.967513D-01
MO Center= 4.3D-01, 2.2D-01, -9.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.486769 7 C s 155 -8.324286 6 C s
72 -7.179043 3 C s 39 5.827085 2 C s
132 5.587143 5 C py 102 -4.519293 4 C px
160 4.538414 6 C px 189 4.117649 7 C px
185 3.293855 7 C px 161 2.986929 6 C py
Vector 107 Occ=0.000000D+00 E= 9.265812D-01
MO Center= -3.3D-01, 3.3D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.671935 7 C s 130 -8.165777 5 C s
155 -7.636654 6 C s 39 5.580567 2 C s
132 4.285720 5 C py 160 4.122640 6 C px
161 4.123315 6 C py 40 3.542387 2 C px
72 -3.183650 3 C s 68 -3.091798 3 C s
Vector 108 Occ=0.000000D+00 E= 9.368663D-01
MO Center= 9.3D-01, 2.8D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.590452 4 C s 159 -9.637422 6 C s
155 9.506002 6 C s 126 -9.225120 5 C s
39 9.151227 2 C s 72 9.110438 3 C s
68 -8.650010 3 C s 103 -8.574975 4 C py
130 -8.243922 5 C s 132 -7.187525 5 C py
Vector 109 Occ=0.000000D+00 E= 9.509900D-01
MO Center= 6.4D-01, 5.5D-01, -5.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.356325 2 C s 72 -8.896459 3 C s
184 -8.581304 7 C s 159 8.360839 6 C s
101 -7.840975 4 C s 132 7.376726 5 C py
68 -7.090604 3 C s 41 6.986801 2 C py
128 -6.799094 5 C py 97 6.549013 4 C s
Vector 110 Occ=0.000000D+00 E= 9.572393D-01
MO Center= 3.0D-01, 1.4D-01, 1.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.309295 4 C s 97 -4.318549 4 C s
159 -4.082875 6 C s 68 3.949682 3 C s
126 3.072397 5 C s 132 -2.920662 5 C py
72 2.865601 3 C s 41 -2.767842 2 C py
39 -2.672271 2 C s 130 -2.537898 5 C s
Vector 111 Occ=0.000000D+00 E= 9.975516D-01
MO Center= -1.0D-01, 6.7D-02, 1.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.739547 4 C s 159 -6.493865 6 C s
68 4.101200 3 C s 43 -3.828800 2 C s
161 -3.838149 6 C py 41 -3.450084 2 C py
45 -3.409266 2 C py 155 3.207963 6 C s
186 -2.885585 7 C py 217 -2.849841 8 O s
Vector 112 Occ=0.000000D+00 E= 1.012794D+00
MO Center= 8.2D-02, 4.3D-01, 3.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.401392 4 C s 159 -14.507577 6 C s
39 11.199307 2 C s 73 -9.819211 3 C px
72 -9.497410 3 C s 184 9.474259 7 C s
130 8.265965 5 C s 45 -6.452470 2 C py
102 -6.137486 4 C px 188 5.643585 7 C s
Vector 113 Occ=0.000000D+00 E= 1.040235D+00
MO Center= 1.8D-01, 3.4D-01, -5.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.638055 4 C s 68 -2.819174 3 C s
43 -2.802416 2 C s 41 2.172755 2 C py
39 2.029424 2 C s 184 1.958147 7 C s
71 -1.503365 3 C pz 70 1.487224 3 C py
42 1.388372 2 C pz 187 -1.389897 7 C pz
Vector 114 Occ=0.000000D+00 E= 1.069365D+00
MO Center= -4.8D-01, 5.5D-01, 3.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.895660 2 C s 188 8.567800 7 C s
39 7.868405 2 C s 189 7.398501 7 C px
160 6.297127 6 C px 72 -5.895164 3 C s
159 -5.535576 6 C s 69 -5.313140 3 C px
14 -5.142624 1 O s 161 5.096305 6 C py
Vector 115 Occ=0.000000D+00 E= 1.092801D+00
MO Center= -8.1D-02, -4.5D-01, 6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -14.007715 5 C s 43 -13.466923 2 C s
185 -13.384459 7 C px 41 13.156956 2 C py
188 12.518315 7 C s 159 9.909589 6 C s
68 -8.357090 3 C s 155 7.953643 6 C s
39 -6.592442 2 C s 156 -5.960130 6 C px
Vector 116 Occ=0.000000D+00 E= 1.112637D+00
MO Center= 1.9D-01, 9.0D-02, -9.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.921607 4 C s 43 -8.405759 2 C s
186 -7.506723 7 C py 188 6.438589 7 C s
130 -5.954320 5 C s 217 -5.950877 8 O s
157 4.811091 6 C py 99 4.470717 4 C py
97 -3.615273 4 C s 155 3.625089 6 C s
Vector 117 Occ=0.000000D+00 E= 1.128795D+00
MO Center= -8.8D-02, 2.3D-01, -1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.966579 2 C s 101 -10.903656 4 C s
40 -9.149539 2 C px 68 8.840623 3 C s
14 -8.774526 1 O s 130 8.235643 5 C s
126 -5.553284 5 C s 103 5.413114 4 C py
72 -5.321015 3 C s 157 5.096011 6 C py
Vector 118 Occ=0.000000D+00 E= 1.147206D+00
MO Center= 8.4D-01, 5.9D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 4.598526 7 C py 101 -3.923084 4 C s
130 3.849937 5 C s 188 -3.794574 7 C s
97 3.733327 4 C s 184 3.671425 7 C s
39 -3.647260 2 C s 41 2.522166 2 C py
43 2.477798 2 C s 159 2.062465 6 C s
Vector 119 Occ=0.000000D+00 E= 1.170183D+00
MO Center= 4.5D-01, 2.5D-01, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.550299 4 C s 39 5.491126 2 C s
186 -5.078773 7 C py 41 -4.194702 2 C py
101 4.136052 4 C s 184 -4.133818 7 C s
159 -3.818496 6 C s 68 3.165306 3 C s
155 -2.471939 6 C s 99 2.282269 4 C py
Vector 120 Occ=0.000000D+00 E= 1.186483D+00
MO Center= 9.5D-01, 2.1D-01, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.373686 2 C s 101 3.134126 4 C s
159 -1.912583 6 C s 186 -1.693876 7 C py
73 -1.534974 3 C px 72 -1.473084 3 C s
156 1.386060 6 C px 97 -1.322285 4 C s
40 1.313029 2 C px 129 -1.263015 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.196568D+00
MO Center= 4.2D-01, 7.1D-01, -7.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.658205 7 C s 72 -4.164834 3 C s
101 3.736454 4 C s 126 3.546745 5 C s
10 3.353761 1 O s 184 3.120285 7 C s
102 -2.667270 4 C px 43 -2.652164 2 C s
73 -2.625553 3 C px 132 2.247100 5 C py
Vector 122 Occ=0.000000D+00 E= 1.214994D+00
MO Center= 1.8D-01, 4.2D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.699670 7 C s 184 4.626642 7 C s
72 -4.251739 3 C s 10 4.173008 1 O s
130 -3.866385 5 C s 14 -3.641218 1 O s
43 -3.539431 2 C s 101 3.467119 4 C s
132 3.346539 5 C py 44 -3.171769 2 C px
Vector 123 Occ=0.000000D+00 E= 1.236788D+00
MO Center= -1.9D+00, -2.7D-02, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.796870 4 C s 126 -8.354163 5 C s
14 8.091880 1 O s 155 8.061022 6 C s
68 -7.183109 3 C s 44 6.711246 2 C px
72 -5.501234 3 C s 130 5.399726 5 C s
184 -5.035617 7 C s 186 -4.774676 7 C py
Vector 124 Occ=0.000000D+00 E= 1.257726D+00
MO Center= 1.4D-01, -7.9D-02, -6.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.859721 7 C s 43 -7.860766 2 C s
97 7.573976 4 C s 155 6.153084 6 C s
159 5.783766 6 C s 72 -5.590957 3 C s
68 -4.910690 3 C s 132 4.724707 5 C py
102 -3.916348 4 C px 126 -3.907062 5 C s
Vector 125 Occ=0.000000D+00 E= 1.270618D+00
MO Center= 4.6D-01, 4.8D-01, -1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.764494 3 C s 97 -11.150571 4 C s
43 9.174646 2 C s 188 -7.964821 7 C s
130 6.696766 5 C s 126 5.590159 5 C s
101 -4.507859 4 C s 39 -4.327891 2 C s
98 4.199436 4 C px 41 -3.887482 2 C py
Vector 126 Occ=0.000000D+00 E= 1.275851D+00
MO Center= -8.3D-01, -1.0D+00, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.255880 6 C s 126 -16.527708 5 C s
39 15.103151 2 C s 97 14.947559 4 C s
68 -14.547140 3 C s 184 -13.775990 7 C s
40 8.483280 2 C px 186 -8.159547 7 C py
127 6.841552 5 C px 99 -6.764693 4 C py
Vector 127 Occ=0.000000D+00 E= 1.280848D+00
MO Center= -2.9D-01, -4.2D-03, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.650579 3 C s 39 -23.818239 2 C s
97 -23.404914 4 C s 126 23.336869 5 C s
155 -22.344837 6 C s 184 18.488352 7 C s
127 -11.732167 5 C px 40 -11.081451 2 C px
70 -10.387364 3 C py 99 9.593950 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295786D+00
MO Center= -5.3D-02, 4.9D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.001352 2 C s 43 -11.131983 2 C s
184 -10.636017 7 C s 188 9.891069 7 C s
101 8.898329 4 C s 155 8.270546 6 C s
130 -7.131016 5 C s 97 6.379198 4 C s
10 -6.263458 1 O s 68 -6.277042 3 C s
Vector 129 Occ=0.000000D+00 E= 1.306366D+00
MO Center= 2.1D-01, -1.0D-01, 1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.263409 5 C s 184 22.776497 7 C s
97 -21.134887 4 C s 155 -21.075293 6 C s
39 -16.975661 2 C s 68 15.994397 3 C s
127 -10.808604 5 C px 99 10.300243 4 C py
130 10.145866 5 C s 157 -10.067366 6 C py
Vector 130 Occ=0.000000D+00 E= 1.334727D+00
MO Center= -5.9D-01, 2.9D-01, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.059676 3 C s 188 11.792637 7 C s
39 -8.863731 2 C s 126 8.699316 5 C s
72 -8.047354 3 C s 97 -7.881908 4 C s
155 -7.869449 6 C s 160 7.574923 6 C px
70 -6.752502 3 C py 132 6.772523 5 C py
Vector 131 Occ=0.000000D+00 E= 1.347687D+00
MO Center= -4.3D-01, 2.8D-01, 8.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.481444 3 C s 155 -8.906053 6 C s
184 7.622413 7 C s 40 -7.207861 2 C px
10 -5.428518 1 O s 70 -5.117106 3 C py
185 4.698954 7 C px 64 -4.274556 3 C s
44 -4.081458 2 C px 156 4.091670 6 C px
Vector 132 Occ=0.000000D+00 E= 1.358513D+00
MO Center= -7.0D-01, -1.5D+00, 7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.137107 3 C s 155 -3.015486 6 C s
191 2.766009 7 C pz 101 -2.279551 4 C s
43 2.256029 2 C s 46 -2.234269 2 C pz
216 1.996902 8 O pz 189 1.932232 7 C px
14 -1.895542 1 O s 70 -1.791029 3 C py
Vector 133 Occ=0.000000D+00 E= 1.377320D+00
MO Center= 3.2D-02, 3.9D-01, -3.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.016023 4 C s 184 -11.130540 7 C s
43 8.593411 2 C s 101 -7.834051 4 C s
10 7.069803 1 O s 69 -6.088721 3 C px
40 5.834963 2 C px 39 -5.087416 2 C s
155 -4.813308 6 C s 68 -4.480328 3 C s
Vector 134 Occ=0.000000D+00 E= 1.381812D+00
MO Center= 6.5D-01, 1.8D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.484775 2 C s 126 16.091343 5 C s
159 -11.884680 6 C s 39 -9.714417 2 C s
101 -4.737992 4 C s 160 4.658919 6 C px
127 -4.309814 5 C px 189 4.248728 7 C px
98 -3.908677 4 C px 99 3.808259 4 C py
Vector 135 Occ=0.000000D+00 E= 1.402773D+00
MO Center= 5.3D-01, 1.0D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.707801 6 C s 155 -1.999382 6 C s
101 -1.925139 4 C s 43 -1.755161 2 C s
113 1.590871 4 C dxz 173 1.431362 6 C dyz
200 1.384653 7 C dxz 171 1.365271 6 C dxz
39 -1.276027 2 C s 84 1.214969 3 C dxz
Vector 136 Occ=0.000000D+00 E= 1.421041D+00
MO Center= 2.3D-01, 1.5D-01, 5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.234481 6 C s 126 6.167439 5 C s
155 -5.370360 6 C s 39 -5.261763 2 C s
130 -4.834247 5 C s 68 4.642316 3 C s
101 -4.478989 4 C s 188 3.625083 7 C s
43 -2.984644 2 C s 186 2.736146 7 C py
Vector 137 Occ=0.000000D+00 E= 1.427622D+00
MO Center= 2.4D-01, -1.8D-02, -9.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.192744 4 C s 101 -8.004584 4 C s
159 7.173669 6 C s 130 -6.582571 5 C s
126 4.740348 5 C s 128 -4.158276 5 C py
155 -4.096029 6 C s 184 4.105077 7 C s
10 -3.989234 1 O s 40 -3.778818 2 C px
Vector 138 Occ=0.000000D+00 E= 1.433528D+00
MO Center= -5.4D-01, -1.5D+00, 3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.759162 6 C s 43 22.185398 2 C s
189 12.382674 7 C px 160 6.089575 6 C px
190 -5.637370 7 C py 45 -5.340707 2 C py
39 -4.945197 2 C s 97 -4.512916 4 C s
126 3.906032 5 C s 72 -3.149925 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440715D+00
MO Center= 1.0D+00, -1.2D-03, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.251765 5 C s 43 -14.518330 2 C s
155 -13.842505 6 C s 97 -12.834155 4 C s
72 10.843868 3 C s 159 10.067767 6 C s
130 -9.435847 5 C s 68 6.994995 3 C s
99 6.494802 4 C py 156 6.461762 6 C px
Vector 140 Occ=0.000000D+00 E= 1.458284D+00
MO Center= 1.4D-01, 1.3D-01, -1.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.716531 6 C s 68 -2.413713 3 C s
130 2.382070 5 C s 188 -2.303366 7 C s
159 -1.727653 6 C s 39 1.592313 2 C s
142 1.532870 5 C dxz 126 -1.516427 5 C s
43 1.507704 2 C s 202 1.319087 7 C dyz
Vector 141 Occ=0.000000D+00 E= 1.473098D+00
MO Center= 7.7D-01, 7.8D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.118351 4 C s 68 -10.261997 3 C s
39 9.930781 2 C s 184 -8.324245 7 C s
40 5.647450 2 C px 186 -5.077281 7 C py
101 -3.536458 4 C s 69 -3.456810 3 C px
70 3.277171 3 C py 74 3.086385 3 C py
Vector 142 Occ=0.000000D+00 E= 1.497046D+00
MO Center= 5.9D-01, 5.8D-01, -4.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.674530 4 C s 126 -19.024926 5 C s
155 18.106724 6 C s 68 -17.047675 3 C s
188 -15.794196 7 C s 69 -14.475694 3 C px
72 13.974510 3 C s 98 -13.891227 4 C px
43 13.683731 2 C s 159 -11.135083 6 C s
Vector 143 Occ=0.000000D+00 E= 1.500150D+00
MO Center= 9.4D-01, 7.4D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.199822 7 C s 68 -6.325715 3 C s
41 5.974830 2 C py 97 -5.990039 4 C s
156 5.820333 6 C px 128 5.032067 5 C py
188 -4.829936 7 C s 186 3.878596 7 C py
69 3.109686 3 C px 126 -3.040223 5 C s
Vector 144 Occ=0.000000D+00 E= 1.514295D+00
MO Center= 8.4D-01, 3.6D-01, -9.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.647940 2 C s 188 6.070352 7 C s
43 -5.074144 2 C s 72 -4.598286 3 C s
184 -4.180154 7 C s 101 4.078745 4 C s
98 3.819011 4 C px 69 3.402290 3 C px
186 -3.220067 7 C py 70 3.102237 3 C py
Vector 145 Occ=0.000000D+00 E= 1.518910D+00
MO Center= 6.9D-01, -1.9D-01, -2.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.781348 7 C s 155 15.437486 6 C s
126 -13.217573 5 C s 186 -10.179746 7 C py
159 -9.789993 6 C s 39 8.941677 2 C s
68 8.155816 3 C s 41 -7.963059 2 C py
157 6.903734 6 C py 189 5.643020 7 C px
Vector 146 Occ=0.000000D+00 E= 1.538227D+00
MO Center= 9.0D-01, 4.9D-01, -9.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -18.647887 4 C s 68 18.485721 3 C s
126 17.409716 5 C s 39 -12.456538 2 C s
99 10.116479 4 C py 40 -8.415455 2 C px
70 -8.229071 3 C py 213 6.654278 8 O s
186 6.148007 7 C py 127 -6.114769 5 C px
Vector 147 Occ=0.000000D+00 E= 1.546451D+00
MO Center= -1.7D-04, 6.7D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.275773 6 C s 43 10.574577 2 C s
39 8.279477 2 C s 159 -6.222120 6 C s
185 5.842359 7 C px 72 5.405420 3 C s
156 5.163833 6 C px 102 5.017540 4 C px
188 -4.565518 7 C s 74 4.470446 3 C py
Vector 148 Occ=0.000000D+00 E= 1.575473D+00
MO Center= 3.7D-01, 5.9D-02, -5.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.539995 2 C s 188 15.152056 7 C s
160 10.242453 6 C px 68 -10.156707 3 C s
130 -7.606858 5 C s 189 6.923784 7 C px
159 -6.529723 6 C s 72 -6.442507 3 C s
10 6.388048 1 O s 40 6.242443 2 C px
Vector 149 Occ=0.000000D+00 E= 1.595102D+00
MO Center= -7.6D-01, 8.6D-01, 5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.287334 6 C s 130 8.697257 5 C s
41 7.021163 2 C py 73 -5.677566 3 C px
186 5.602950 7 C py 97 5.568798 4 C s
70 4.520086 3 C py 72 -4.376124 3 C s
184 4.276160 7 C s 101 4.239604 4 C s
Vector 150 Occ=0.000000D+00 E= 1.608821D+00
MO Center= 9.2D-01, -1.2D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.959249 2 C s 186 -14.301955 7 C py
40 12.030248 2 C px 184 -11.208884 7 C s
213 -10.262488 8 O s 68 -9.885841 3 C s
43 -8.862746 2 C s 155 8.718202 6 C s
126 7.180069 5 C s 10 6.418046 1 O s
Vector 151 Occ=0.000000D+00 E= 1.637152D+00
MO Center= 4.5D-01, 3.0D-01, -4.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.152322 2 C s 68 -18.213372 3 C s
184 -16.965370 7 C s 43 -11.582895 2 C s
97 10.712346 4 C s 155 10.378285 6 C s
130 -10.296360 5 C s 188 10.076180 7 C s
131 7.245183 5 C px 101 5.524255 4 C s
Vector 152 Occ=0.000000D+00 E= 1.649122D+00
MO Center= 1.9D-02, 2.2D-01, 3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.930139 2 C s 185 -14.099039 7 C px
188 14.084919 7 C s 155 12.319238 6 C s
184 -11.943576 7 C s 156 -11.067687 6 C px
130 -10.736324 5 C s 41 9.642143 2 C py
101 9.317408 4 C s 70 8.164633 3 C py
Vector 153 Occ=0.000000D+00 E= 1.660469D+00
MO Center= 3.6D-01, 1.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.108828 4 C s 68 5.605684 3 C s
155 5.583260 6 C s 39 -4.757483 2 C s
126 -4.641062 5 C s 72 -4.227751 3 C s
101 3.956215 4 C s 159 -3.649222 6 C s
130 3.444954 5 C s 41 -3.359479 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668010D+00
MO Center= 3.7D-01, 6.4D-01, -1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.703146 6 C s 155 -12.387870 6 C s
101 -11.500562 4 C s 184 9.213125 7 C s
97 8.894224 4 C s 68 -8.272411 3 C s
72 8.021862 3 C s 73 7.486057 3 C px
188 -7.360354 7 C s 45 6.638003 2 C py
Vector 155 Occ=0.000000D+00 E= 1.701177D+00
MO Center= 9.8D-01, 3.9D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.815618 5 C dxz 115 -2.434010 4 C dyz
173 1.980788 6 C dyz 86 1.566606 3 C dyz
184 1.352533 7 C s 133 1.292438 5 C pz
113 -1.247037 4 C dxz 162 -1.251461 6 C pz
75 1.198249 3 C pz 191 1.194978 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.710274D+00
MO Center= 7.1D-01, 2.0D-02, -8.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.249875 5 C s 43 17.157289 2 C s
188 -9.883914 7 C s 159 -9.578457 6 C s
72 -7.511207 3 C s 131 -7.241084 5 C px
184 6.855063 7 C s 68 6.628845 3 C s
45 -6.160126 2 C py 73 -5.735875 3 C px
Vector 157 Occ=0.000000D+00 E= 1.730742D+00
MO Center= 5.3D-01, -1.1D-01, -5.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 30.337647 6 C s 184 -30.143202 7 C s
68 -27.486656 3 C s 126 -26.898590 5 C s
39 26.434620 2 C s 97 22.836200 4 C s
101 -11.999607 4 C s 188 -11.674163 7 C s
185 -11.421762 7 C px 130 11.232911 5 C s
Vector 158 Occ=0.000000D+00 E= 1.816653D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.591761 6 C s 72 5.802232 3 C s
160 -5.240782 6 C px 43 -5.169353 2 C s
73 4.480590 3 C px 45 4.283395 2 C py
131 4.207328 5 C px 130 -3.476436 5 C s
189 -3.225234 7 C px 102 3.146409 4 C px
Vector 159 Occ=0.000000D+00 E= 1.845815D+00
MO Center= -1.7D-01, -1.6D-01, 2.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.926881 2 C s 184 -15.133557 7 C s
126 -10.840195 5 C s 68 -10.634906 3 C s
97 10.624776 4 C s 186 -10.668553 7 C py
155 8.680125 6 C s 188 -8.543289 7 C s
40 7.952840 2 C px 157 7.217774 6 C py
Vector 160 Occ=0.000000D+00 E= 1.896346D+00
MO Center= 7.4D-02, -7.1D-01, -6.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.983075 2 C s 68 -9.874475 3 C s
155 8.898014 6 C s 184 -5.549458 7 C s
213 -5.488667 8 O s 186 -5.432550 7 C py
126 -4.993219 5 C s 40 4.915763 2 C px
101 4.543946 4 C s 97 4.466242 4 C s
Vector 161 Occ=0.000000D+00 E= 1.933629D+00
MO Center= -5.5D-01, -4.7D-01, 8.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.566597 6 C s 43 -3.440780 2 C s
72 3.100630 3 C s 130 -2.409377 5 C s
83 2.369461 3 C dxy 73 2.206203 3 C px
160 -1.860831 6 C px 45 1.850612 2 C py
172 1.704188 6 C dyy 189 -1.699740 7 C px
Vector 162 Occ=0.000000D+00 E= 1.951832D+00
MO Center= -3.2D-01, -2.9D-01, 7.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.323567 6 C s 39 5.437239 2 C s
68 -5.091694 3 C s 159 -4.574751 6 C s
126 -4.064107 5 C s 184 -3.627007 7 C s
40 3.387795 2 C px 185 -3.191901 7 C px
213 -3.040953 8 O s 186 -3.009519 7 C py
Vector 163 Occ=0.000000D+00 E= 2.031477D+00
MO Center= -6.5D-01, -3.9D-01, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.337068 7 C s 68 -3.857519 3 C s
72 -3.660573 3 C s 132 3.352508 5 C py
160 3.287881 6 C px 130 -3.255883 5 C s
56 2.756818 2 C dyy 82 -2.728945 3 C dxx
97 2.650852 4 C s 161 2.615404 6 C py
Vector 164 Occ=0.000000D+00 E= 2.080843D+00
MO Center= -1.3D+00, -2.1D-01, 1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.371424 2 C s 26 1.701914 1 O dxz
55 1.624323 2 C dxz 68 1.603297 3 C s
188 -1.567586 7 C s 101 -1.538419 4 C s
97 -1.231475 4 C s 231 0.933361 8 O dyz
41 -0.915021 2 C py 72 0.900986 3 C s
Vector 165 Occ=0.000000D+00 E= 2.092378D+00
MO Center= 8.6D-01, 7.3D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.302085 3 C s 155 -5.297429 6 C s
39 -4.759454 2 C s 98 4.720717 4 C px
186 4.500167 7 C py 184 4.319142 7 C s
128 -4.245197 5 C py 69 4.145695 3 C px
141 -3.928212 5 C dxy 112 3.744237 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.113950D+00
MO Center= -9.8D-01, -1.9D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.196016 2 C py 101 -2.956155 4 C s
130 -2.960319 5 C s 43 2.846465 2 C s
188 2.557385 7 C s 161 1.984474 6 C py
57 1.903477 2 C dyz 128 -1.853953 5 C py
185 -1.762563 7 C px 69 1.731683 3 C px
Vector 167 Occ=0.000000D+00 E= 2.150226D+00
MO Center= 9.9D-01, 1.1D+00, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.239189 4 C s 68 -7.109057 3 C s
112 -5.713862 4 C dxy 83 -5.406585 3 C dxy
126 -4.132750 5 C s 141 -3.789427 5 C dxy
69 -3.377633 3 C px 39 3.104987 2 C s
40 2.875438 2 C px 99 -2.781684 4 C py
Vector 168 Occ=0.000000D+00 E= 2.164583D+00
MO Center= 1.5D+00, 7.1D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.248996 5 C s 155 -8.564922 6 C s
97 -7.860269 4 C s 143 5.383059 5 C dyy
68 5.193159 3 C s 130 5.117917 5 C s
157 -4.983673 6 C py 39 -4.490292 2 C s
127 -4.283905 5 C px 99 4.148808 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257662D+00
MO Center= -1.6D-01, -3.5D-01, 1.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.114761 4 C s 155 9.066945 6 C s
68 -8.762759 3 C s 43 -8.363163 2 C s
40 7.777653 2 C px 126 -7.711825 5 C s
97 6.926459 4 C s 188 6.713195 7 C s
186 -5.760065 7 C py 39 5.565311 2 C s
Vector 170 Occ=0.000000D+00 E= 2.364492D+00
MO Center= 1.9D-02, 3.5D-01, -4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.055816 11 H s 114 -6.915172 4 C dyy
244 -6.834900 10 H s 112 -6.268032 4 C dxy
83 -5.889350 3 C dxy 93 -5.570089 4 C s
97 5.544709 4 C s 85 5.216075 3 C dyy
68 -4.346178 3 C s 64 4.267934 3 C s
Vector 171 Occ=0.000000D+00 E= 2.370707D+00
MO Center= -5.0D-01, -5.9D-01, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.257009 11 H s 114 4.798429 4 C dyy
140 -4.343346 5 C dxx 93 4.135977 4 C s
112 3.946812 4 C dxy 264 3.708877 12 H s
97 -3.476900 4 C s 126 3.302181 5 C s
122 -3.278033 5 C s 130 -3.148495 5 C s
Vector 172 Occ=0.000000D+00 E= 2.392936D+00
MO Center= -3.5D-01, -5.3D-02, -3.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.743203 5 C dxx 264 -7.642561 12 H s
122 6.857747 5 C s 130 6.098737 5 C s
114 -5.809151 4 C dyy 254 5.789711 11 H s
126 -5.530280 5 C s 172 -5.546003 6 C dyy
93 -5.306470 4 C s 274 4.648948 13 H s
Vector 173 Occ=0.000000D+00 E= 2.487300D+00
MO Center= -1.1D+00, 1.5D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.456440 1 O s 101 -9.021779 4 C s
140 8.236523 5 C dxx 43 7.567994 2 C s
264 -7.300690 12 H s 234 -7.015519 9 H s
274 6.371736 13 H s 172 -5.702432 6 C dyy
122 5.657489 5 C s 126 -5.671843 5 C s
Vector 174 Occ=0.000000D+00 E= 2.535366D+00
MO Center= -8.4D-01, 1.7D-02, 7.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.562981 1 O s 126 5.929346 5 C s
140 -5.007329 5 C dxx 264 4.805829 12 H s
155 -3.950858 6 C s 254 -3.847521 11 H s
130 3.800328 5 C s 112 3.697235 4 C dxy
39 -3.307702 2 C s 72 -3.321295 3 C s
Vector 175 Occ=0.000000D+00 E= 2.640503D+00
MO Center= -7.6D-01, 4.3D-01, 7.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.768008 3 C s 83 11.414383 3 C dxy
97 -10.683423 4 C s 39 -10.036698 2 C s
126 10.046281 5 C s 130 -9.966760 5 C s
244 9.906152 10 H s 112 9.122330 4 C dxy
155 -8.435797 6 C s 254 -8.466159 11 H s
Vector 176 Occ=0.000000D+00 E= 2.700103D+00
MO Center= -5.4D-01, -1.2D-01, 4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.362263 6 C dxy 274 7.563482 13 H s
199 6.907539 7 C dxy 10 -6.766481 1 O s
126 -6.701176 5 C s 264 -6.130188 12 H s
140 6.061934 5 C dxx 155 5.811630 6 C s
172 -4.276135 6 C dyy 72 -3.799915 3 C s
Vector 177 Occ=0.000000D+00 E= 2.798848D+00
MO Center= 5.0D-01, 3.8D-01, -5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.184307 5 C s 170 -0.794940 6 C dxy
10 0.762388 1 O s 199 -0.723786 7 C dxy
155 -0.687933 6 C s 67 0.628239 3 C pz
125 0.601172 5 C pz 38 0.592307 2 C pz
44 0.576590 2 C px 96 0.578763 4 C pz
Vector 178 Occ=0.000000D+00 E= 2.809560D+00
MO Center= -9.5D-01, -9.0D-01, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.102073 2 C s 188 -6.751805 7 C s
155 6.420254 6 C s 159 -5.517017 6 C s
199 4.513883 7 C dxy 72 4.390957 3 C s
126 -4.170696 5 C s 170 4.144638 6 C dxy
68 -3.461260 3 C s 132 -3.326730 5 C py
Vector 179 Occ=0.000000D+00 E= 2.832558D+00
MO Center= -7.3D-01, -1.5D+00, 6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.022180 8 O s 186 6.990266 7 C py
39 -5.723215 2 C s 10 -5.195124 1 O s
215 5.073073 8 O py 40 -4.732527 2 C px
155 -4.593341 6 C s 185 4.480412 7 C px
180 -4.446138 7 C s 201 -4.172158 7 C dyy
Vector 180 Occ=0.000000D+00 E= 2.931067D+00
MO Center= -1.3D+00, 5.2D-02, 6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.422062 6 C s 101 -4.978567 4 C s
188 -4.829951 7 C s 189 -4.304481 7 C px
54 3.042526 2 C dxy 201 2.643623 7 C dyy
213 -2.384294 8 O s 130 2.172227 5 C s
44 2.159767 2 C px 68 -1.809259 3 C s
Vector 181 Occ=0.000000D+00 E= 2.978141D+00
MO Center= 1.0D+00, 5.8D-01, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.002697 7 C s 101 1.641200 4 C s
159 -1.252772 6 C s 125 1.140551 5 C pz
189 1.113364 7 C px 68 0.929290 3 C s
44 -0.918462 2 C px 130 -0.914600 5 C s
67 -0.887230 3 C pz 121 -0.846919 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990643D+00
MO Center= 1.4D+00, 9.4D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.294421 5 C s 254 3.220568 11 H s
264 2.994267 12 H s 101 2.879125 4 C s
213 -2.854319 8 O s 184 2.622236 7 C s
244 2.406558 10 H s 40 -2.182338 2 C px
188 -2.136579 7 C s 10 -2.019306 1 O s
Vector 183 Occ=0.000000D+00 E= 2.994401D+00
MO Center= 1.1D+00, 7.3D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.088479 4 C s 188 1.241759 7 C s
96 1.214444 4 C pz 68 1.055743 3 C s
159 -1.029329 6 C s 92 -0.888418 4 C pz
154 -0.854099 6 C pz 244 0.853383 10 H s
10 -0.843017 1 O s 40 -0.811367 2 C px
Vector 184 Occ=0.000000D+00 E= 3.016020D+00
MO Center= 3.7D-02, 4.3D-02, -5.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.269484 2 C pz 154 -0.941230 6 C pz
34 -0.900503 2 C pz 150 0.700064 6 C pz
43 0.629931 2 C s 188 -0.547117 7 C s
67 -0.513795 3 C pz 84 0.469036 3 C dxz
183 0.423378 7 C pz 200 0.425425 7 C dxz
Vector 185 Occ=0.000000D+00 E= 3.078993D+00
MO Center= -1.8D-01, -3.0D-01, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.150588 4 C s 68 1.838939 3 C s
188 1.695217 7 C s 183 1.385281 7 C pz
159 -1.266640 6 C s 244 1.080161 10 H s
44 -1.049274 2 C px 130 -1.039842 5 C s
155 -0.972691 6 C s 43 -0.964526 2 C s
Vector 186 Occ=0.000000D+00 E= 3.134388D+00
MO Center= 1.0D+00, 4.8D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.914679 2 C s 186 -3.986702 7 C py
184 -3.676798 7 C s 264 3.637031 12 H s
244 -3.253311 10 H s 127 -2.990498 5 C px
130 2.916670 5 C s 274 2.901975 13 H s
254 -2.845704 11 H s 40 2.823765 2 C px
Vector 187 Occ=0.000000D+00 E= 3.161444D+00
MO Center= 2.8D-01, 2.2D-01, -3.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.490423 2 C s 159 -6.514369 6 C s
189 4.017014 7 C px 160 3.309360 6 C px
155 2.842907 6 C s 190 -2.340411 7 C py
188 1.826556 7 C s 45 -1.711565 2 C py
186 -1.653778 7 C py 184 -1.565864 7 C s
Vector 188 Occ=0.000000D+00 E= 3.199783D+00
MO Center= 1.1D+00, 4.6D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.907620 3 C s 155 5.746315 6 C s
70 -3.841128 3 C py 244 3.761223 10 H s
274 3.753076 13 H s 157 3.652532 6 C py
97 -2.950619 4 C s 39 -2.847947 2 C s
254 -2.843059 11 H s 127 2.736422 5 C px
Vector 189 Occ=0.000000D+00 E= 3.267891D+00
MO Center= 5.6D-01, 3.6D-01, -5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.486533 2 C s 109 0.782012 4 C dyz
159 -0.776627 6 C s 80 0.750194 3 C dyz
183 0.671914 7 C pz 165 0.603271 6 C dxz
136 0.583927 5 C dxz 39 0.564782 2 C s
101 -0.526086 4 C s 57 0.522703 2 C dyz
Vector 190 Occ=0.000000D+00 E= 3.270735D+00
MO Center= 6.6D-01, 4.2D-01, -6.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.524331 2 C s 159 -1.358792 6 C s
39 1.271213 2 C s 14 -0.953370 1 O s
126 0.921809 5 C s 155 -0.910457 6 C s
189 0.859010 7 C px 107 -0.803535 4 C dxz
78 0.785169 3 C dxz 167 0.701651 6 C dyz
Vector 191 Occ=0.000000D+00 E= 3.298253D+00
MO Center= 6.5D-01, 3.6D-01, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.919689 5 C pz 38 0.881835 2 C pz
67 -0.879435 3 C pz 154 0.873044 6 C pz
96 0.840244 4 C pz 115 -0.803184 4 C dyz
202 -0.766147 7 C dyz 173 0.740188 6 C dyz
55 0.701275 2 C dxz 142 0.688214 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.329801D+00
MO Center= -3.7D-01, 7.2D-02, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.934494 1 O s 43 4.541103 2 C s
159 -4.400541 6 C s 213 4.140766 8 O s
14 -2.762104 1 O s 68 -2.549466 3 C s
27 -1.693170 1 O dyy 130 1.683024 5 C s
29 -1.616727 1 O dzz 45 -1.595289 2 C py
Vector 193 Occ=0.000000D+00 E= 3.405717D+00
MO Center= 5.0D-01, 2.4D-01, -5.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.422429 4 C s 101 -1.835394 4 C s
184 1.750720 7 C s 10 -1.736666 1 O s
159 1.659994 6 C s 155 1.321587 6 C s
132 1.119273 5 C py 72 -1.077161 3 C s
213 -1.025876 8 O s 39 1.010419 2 C s
Vector 194 Occ=0.000000D+00 E= 3.422653D+00
MO Center= 1.7D-01, 1.7D-01, -1.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.966689 1 O s 213 4.765064 8 O s
43 4.076080 2 C s 126 3.608135 5 C s
159 -2.764181 6 C s 14 -2.265490 1 O s
157 -2.206773 6 C py 186 1.984882 7 C py
155 -1.903959 6 C s 189 1.821861 7 C px
Vector 195 Occ=0.000000D+00 E= 3.477418D+00
MO Center= 6.6D-01, 1.9D-01, -7.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.981607 2 C s 68 -3.824462 3 C s
184 3.751038 7 C s 213 3.357128 8 O s
186 2.241442 7 C py 160 2.154417 6 C px
70 2.114484 3 C py 157 -1.858221 6 C py
155 -1.838031 6 C s 97 1.789514 4 C s
Vector 196 Occ=0.000000D+00 E= 3.482379D+00
MO Center= 8.1D-01, 4.7D-01, -7.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.562626 3 C s 126 3.192363 5 C s
39 -2.632758 2 C s 155 -2.511270 6 C s
43 -2.167217 2 C s 188 2.115725 7 C s
213 2.052863 8 O s 130 -1.497867 5 C s
70 -1.445500 3 C py 40 -1.316239 2 C px
Vector 197 Occ=0.000000D+00 E= 3.487822D+00
MO Center= 3.4D-02, -3.5D-01, -5.9D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.767610 8 O s 155 10.440333 6 C s
68 -9.009030 3 C s 39 8.691166 2 C s
126 -8.248144 5 C s 43 7.971712 2 C s
188 -7.987623 7 C s 186 -6.497428 7 C py
184 -6.268430 7 C s 40 5.092566 2 C px
Vector 198 Occ=0.000000D+00 E= 3.495018D+00
MO Center= 6.5D-01, 5.5D-01, -6.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.442277 6 C s 126 2.241781 5 C s
213 2.179995 8 O s 39 -1.978177 2 C s
68 1.465815 3 C s 186 1.252744 7 C py
184 1.173082 7 C s 188 1.122412 7 C s
157 -1.091041 6 C py 115 0.850902 4 C dyz
Vector 199 Occ=0.000000D+00 E= 3.500644D+00
MO Center= 9.0D-02, 1.1D-01, -8.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.526022 1 O s 43 7.083164 2 C s
184 -6.984128 7 C s 97 6.432876 4 C s
213 -5.809258 8 O s 68 -5.456540 3 C s
40 5.212199 2 C px 155 4.986440 6 C s
159 -4.296189 6 C s 186 -3.595044 7 C py
Vector 200 Occ=0.000000D+00 E= 3.536250D+00
MO Center= 4.1D-01, -6.6D-02, -4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.986431 2 C s 126 -2.946391 5 C s
213 -1.650297 8 O s 159 1.453030 6 C s
155 -1.287126 6 C s 186 -1.168306 7 C py
68 1.132604 3 C s 264 1.078559 12 H s
43 -1.072154 2 C s 98 1.053883 4 C px
Vector 201 Occ=0.000000D+00 E= 3.560630D+00
MO Center= 1.6D-01, 3.1D-01, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.408091 2 C s 126 -5.620977 5 C s
213 -5.386002 8 O s 10 4.908907 1 O s
40 4.446651 2 C px 97 4.269078 4 C s
184 -4.087544 7 C s 186 -3.924553 7 C py
70 3.535137 3 C py 43 3.166255 2 C s
Vector 202 Occ=0.000000D+00 E= 3.564325D+00
MO Center= 9.3D-01, 6.3D-01, -9.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.842987 6 C s 101 -2.816430 4 C s
155 -2.440760 6 C s 68 2.284596 3 C s
186 2.187916 7 C py 132 1.835562 5 C py
39 -1.810796 2 C s 213 1.790513 8 O s
40 -1.716980 2 C px 72 -1.628719 3 C s
Vector 203 Occ=0.000000D+00 E= 3.573469D+00
MO Center= 6.4D-01, 7.6D-01, -6.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.199818 3 C s 130 4.457666 5 C s
103 4.303725 4 C py 101 -3.947348 4 C s
184 -3.265797 7 C s 188 -3.007364 7 C s
41 -2.981621 2 C py 70 -2.872340 3 C py
159 2.749169 6 C s 99 2.732274 4 C py
Vector 204 Occ=0.000000D+00 E= 3.579182D+00
MO Center= 2.5D-01, 7.1D-02, -1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.539239 4 C s 43 2.188836 2 C s
101 -2.032846 4 C s 10 1.606244 1 O s
155 -1.511417 6 C s 39 1.285654 2 C s
69 -1.158746 3 C px 70 1.158909 3 C py
132 1.155131 5 C py 99 -1.080970 4 C py
Vector 205 Occ=0.000000D+00 E= 3.589074D+00
MO Center= 1.0D+00, -4.2D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.105192 2 C s 159 -5.458438 6 C s
155 -5.380730 6 C s 160 4.406675 6 C px
72 -3.946724 3 C s 130 3.889250 5 C s
126 3.620322 5 C s 157 -3.585120 6 C py
131 -3.542624 5 C px 213 3.558972 8 O s
Vector 206 Occ=0.000000D+00 E= 3.671572D+00
MO Center= 4.6D-01, 2.6D-01, -4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.942807 3 C s 213 -3.774886 8 O s
186 -3.607179 7 C py 68 -3.346238 3 C s
40 3.304262 2 C px 132 -3.284702 5 C py
188 -3.137345 7 C s 39 2.771095 2 C s
102 2.385943 4 C px 185 -2.379632 7 C px
Vector 207 Occ=0.000000D+00 E= 3.683166D+00
MO Center= 6.6D-01, 1.7D-01, -6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.286166 6 C s 43 -4.769587 2 C s
40 -3.251086 2 C px 101 -2.580617 4 C s
45 2.540881 2 C py 130 -2.440894 5 C s
127 2.182339 5 C px 186 2.082973 7 C py
189 -1.980494 7 C px 184 1.786110 7 C s
Vector 208 Occ=0.000000D+00 E= 3.706860D+00
MO Center= 1.2D-01, 2.9D-01, -2.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.678904 4 C s 126 -4.489301 5 C s
68 -4.193047 3 C s 184 -4.171218 7 C s
159 4.097322 6 C s 155 3.574606 6 C s
72 3.333430 3 C s 101 -3.086518 4 C s
130 -2.970884 5 C s 213 -2.433397 8 O s
Vector 209 Occ=0.000000D+00 E= 3.722927D+00
MO Center= 6.6D-01, -2.7D-02, -5.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.042296 4 C s 184 -1.473610 7 C s
68 -1.374179 3 C s 159 1.311375 6 C s
126 -1.284087 5 C s 101 -1.251092 4 C s
200 1.225064 7 C dxz 194 -1.162107 7 C dxz
130 -1.070631 5 C s 155 1.065518 6 C s
Vector 210 Occ=0.000000D+00 E= 3.740235D+00
MO Center= 8.2D-01, 3.9D-01, -7.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.106763 2 C dxz 97 1.050205 4 C s
173 -0.967209 6 C dyz 142 -0.939135 5 C dxz
49 -0.931893 2 C dxz 167 0.872616 6 C dyz
136 0.803318 5 C dxz 129 0.788267 5 C pz
68 -0.705420 3 C s 126 -0.689797 5 C s
Vector 211 Occ=0.000000D+00 E= 3.752112D+00
MO Center= 3.4D-02, 1.4D-01, -1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.083631 7 C s 97 -6.391816 4 C s
155 -4.765887 6 C s 126 4.634429 5 C s
101 4.076669 4 C s 68 4.031876 3 C s
274 -3.347524 13 H s 130 3.294668 5 C s
72 -3.248553 3 C s 159 -2.680359 6 C s
Vector 212 Occ=0.000000D+00 E= 3.754348D+00
MO Center= 4.5D-01, 2.9D-01, -5.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -2.425294 10 H s 39 2.345279 2 C s
274 -1.999627 13 H s 83 -1.903390 3 C dxy
153 -1.491201 6 C py 101 1.414169 4 C s
66 1.379407 3 C py 151 1.349236 6 C s
64 1.331136 3 C s 85 1.227613 3 C dyy
Vector 213 Occ=0.000000D+00 E= 3.767887D+00
MO Center= 4.2D-01, 1.8D-01, -3.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.274125 7 C s 39 -2.478498 2 C s
97 -2.445944 4 C s 68 2.321695 3 C s
10 1.766641 1 O s 101 1.774541 4 C s
186 1.660767 7 C py 130 1.625609 5 C s
264 1.547762 12 H s 72 -1.519425 3 C s
Vector 214 Occ=0.000000D+00 E= 3.802735D+00
MO Center= 4.4D-01, 4.6D-01, -4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.198209 5 C s 97 13.760458 4 C s
155 9.304574 6 C s 68 -7.660168 3 C s
99 -5.831884 4 C py 127 5.664589 5 C px
184 -5.378202 7 C s 39 4.718681 2 C s
157 4.253867 6 C py 69 -4.131328 3 C px
Vector 215 Occ=0.000000D+00 E= 3.861251D+00
MO Center= 5.5D-01, 3.5D-02, -6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.698552 6 C s 184 -7.595153 7 C s
39 5.736324 2 C s 185 -4.335882 7 C px
126 -4.210326 5 C s 254 4.068539 11 H s
130 -3.809566 5 C s 68 -3.536584 3 C s
156 -3.553817 6 C px 244 -3.215044 10 H s
Vector 216 Occ=0.000000D+00 E= 3.868664D+00
MO Center= 5.3D-01, 2.6D-01, -4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.744046 2 C dxz 202 -1.657644 7 C dyz
142 1.547458 5 C dxz 86 1.444442 3 C dyz
115 -1.436061 4 C dyz 173 1.334043 6 C dyz
155 1.271021 6 C s 185 -1.040064 7 C px
43 -1.001580 2 C s 129 -1.005008 5 C pz
Vector 217 Occ=0.000000D+00 E= 3.880556D+00
MO Center= 4.7D-01, 3.5D-01, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.437752 3 C s 39 -8.925355 2 C s
97 -8.453719 4 C s 126 5.530613 5 C s
188 -4.996975 7 C s 155 -4.573521 6 C s
184 4.239647 7 C s 130 3.816662 5 C s
122 -3.692720 5 C s 264 3.663275 12 H s
Vector 218 Occ=0.000000D+00 E= 3.892130D+00
MO Center= 2.8D-01, 5.6D-01, -6.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.291545 5 C s 184 3.962635 7 C s
39 -3.732732 2 C s 186 3.454172 7 C py
40 -2.900887 2 C px 155 -2.866253 6 C s
97 -2.769673 4 C s 99 2.442076 4 C py
41 2.028837 2 C py 43 1.956350 2 C s
Vector 219 Occ=0.000000D+00 E= 3.917853D+00
MO Center= 5.1D-01, 4.2D-01, -5.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.219663 3 C s 126 5.946418 5 C s
155 -5.616809 6 C s 97 -5.350630 4 C s
184 4.881838 7 C s 39 -4.759446 2 C s
188 4.419247 7 C s 70 -3.894916 3 C py
160 3.490743 6 C px 93 3.446729 4 C s
Vector 220 Occ=0.000000D+00 E= 3.927722D+00
MO Center= 3.6D-01, 3.1D-01, -3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.640787 7 C s 39 4.419704 2 C s
186 -3.326780 7 C py 68 -2.603895 3 C s
112 -2.602930 4 C dxy 72 -2.576952 3 C s
40 2.524521 2 C px 160 2.435866 6 C px
132 2.365506 5 C py 10 2.325329 1 O s
Vector 221 Occ=0.000000D+00 E= 3.985516D+00
MO Center= -1.7D+00, 8.5D-01, 3.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.415768 2 C s 184 -6.032928 7 C s
155 5.601405 6 C s 68 -5.505996 3 C s
97 4.452516 4 C s 126 -4.218505 5 C s
40 3.664470 2 C px 186 -3.145530 7 C py
43 -2.666485 2 C s 101 2.620710 4 C s
Vector 222 Occ=0.000000D+00 E= 4.028734D+00
MO Center= 5.9D-01, 3.3D-01, -6.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -16.900069 7 C s 39 16.016565 2 C s
97 12.414651 4 C s 68 -12.162471 3 C s
155 12.194947 6 C s 126 -11.371086 5 C s
112 8.598825 4 C dxy 186 -7.331920 7 C py
170 -7.034502 6 C dxy 40 6.922591 2 C px
Vector 223 Occ=0.000000D+00 E= 4.056032D+00
MO Center= 4.7D-01, 3.3D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.604807 7 C s 72 5.352964 3 C s
132 -4.374920 5 C py 159 -4.335946 6 C s
43 3.801936 2 C s 54 -3.713255 2 C dxy
102 3.665586 4 C px 141 -3.279024 5 C dxy
128 2.705670 5 C py 185 2.568848 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097327D+00
MO Center= 1.1D+00, 1.3D+00, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.675918 6 C s 249 -0.653334 10 H pz
269 -0.606101 12 H pz 259 -0.585820 11 H pz
85 -0.532015 3 C dyy 114 0.517590 4 C dyy
252 0.517202 10 H pz 244 0.512082 10 H s
86 -0.480982 3 C dyz 199 -0.470260 7 C dxy
Vector 225 Occ=0.000000D+00 E= 4.138010D+00
MO Center= 9.4D-01, 1.1D+00, -9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.012820 5 C s 188 -0.780657 7 C s
249 0.775671 10 H pz 43 0.761582 2 C s
142 -0.719608 5 C dxz 269 -0.714342 12 H pz
136 0.678953 5 C dxz 252 -0.680995 10 H pz
272 0.623826 12 H pz 86 0.598572 3 C dyz
Vector 226 Occ=0.000000D+00 E= 4.163405D+00
MO Center= 1.5D+00, 9.6D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.858341 11 H pz 115 0.801203 4 C dyz
262 -0.797907 11 H pz 109 -0.717911 4 C dyz
43 -0.707041 2 C s 279 -0.640729 13 H pz
173 0.582931 6 C dyz 167 -0.574919 6 C dyz
282 0.567715 13 H pz 130 -0.403663 5 C s
Vector 227 Occ=0.000000D+00 E= 4.184469D+00
MO Center= -5.1D-01, 4.5D-01, 1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.292494 2 C s 68 6.454554 3 C s
130 6.029832 5 C s 155 -5.237382 6 C s
97 -4.638426 4 C s 126 4.617355 5 C s
39 -4.008184 2 C s 188 -3.802776 7 C s
101 -3.373876 4 C s 159 -3.125241 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189647D+00
MO Center= 1.8D+00, -1.9D-01, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.745786 3 C s 155 -1.535683 6 C s
126 1.461299 5 C s 97 -1.378588 4 C s
39 -1.309955 2 C s 43 1.197332 2 C s
130 1.051285 5 C s 184 1.000775 7 C s
279 0.806088 13 H pz 282 -0.749269 13 H pz
Vector 229 Occ=0.000000D+00 E= 4.211893D+00
MO Center= 1.1D-01, 2.1D-01, -4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.156062 2 C s 126 -11.695312 5 C s
68 -10.903021 3 C s 155 10.408892 6 C s
97 9.617745 4 C s 184 -9.566324 7 C s
159 -5.238414 6 C s 70 4.436796 3 C py
40 4.223205 2 C px 43 4.232782 2 C s
Vector 230 Occ=0.000000D+00 E= 4.245510D+00
MO Center= 3.2D-01, 7.9D-01, -6.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.369629 4 C s 254 5.053498 11 H s
184 -4.694965 7 C s 68 -4.210017 3 C s
112 -4.070683 4 C dxy 93 -3.966354 4 C s
114 -3.774382 4 C dyy 39 2.700705 2 C s
101 -2.682572 4 C s 244 -2.456990 10 H s
Vector 231 Occ=0.000000D+00 E= 4.265620D+00
MO Center= 6.7D-01, 4.1D-01, -8.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -3.423692 12 H s 97 3.188432 4 C s
140 3.142424 5 C dxx 126 -3.081568 5 C s
254 2.862363 11 H s 274 -2.802714 13 H s
114 -2.656465 4 C dyy 244 2.648371 10 H s
122 2.217100 5 C s 151 2.142485 6 C s
Vector 232 Occ=0.000000D+00 E= 4.284550D+00
MO Center= 7.1D-01, 5.6D-01, -9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.494785 5 C s 155 -8.531957 6 C s
184 7.342552 7 C s 39 -5.124257 2 C s
97 -5.146376 4 C s 274 -4.898342 13 H s
188 4.776879 7 C s 140 -4.631939 5 C dxx
264 4.574451 12 H s 122 -4.401363 5 C s
Vector 233 Occ=0.000000D+00 E= 4.320772D+00
MO Center= 1.8D-01, 1.9D-01, -2.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.110971 4 C s 68 4.889330 3 C s
170 3.792331 6 C dxy 184 3.420295 7 C s
159 -3.132578 6 C s 101 2.697288 4 C s
39 -2.671148 2 C s 199 2.565110 7 C dxy
126 2.437373 5 C s 244 2.336624 10 H s
Vector 234 Occ=0.000000D+00 E= 4.371652D+00
MO Center= 7.8D-01, 6.9D-01, -9.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.812790 4 C s 68 -6.979851 3 C s
101 -5.167031 4 C s 43 5.042636 2 C s
64 4.194005 3 C s 126 -3.938443 5 C s
155 3.953424 6 C s 93 -3.902194 4 C s
184 -3.871719 7 C s 82 3.397757 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.402849D+00
MO Center= -1.3D-01, 7.0D-01, -4.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.418200 5 C s 68 8.178017 3 C s
155 -6.134420 6 C s 39 -6.001572 2 C s
97 -5.718563 4 C s 130 -4.018997 5 C s
93 3.299386 4 C s 188 2.955053 7 C s
122 -2.859596 5 C s 41 -2.753742 2 C py
Vector 236 Occ=0.000000D+00 E= 4.420032D+00
MO Center= -1.2D-01, 7.9D-01, -5.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.700035 4 C s 72 -3.333962 3 C s
99 -3.152369 4 C py 128 -2.985942 5 C py
73 -2.648876 3 C px 130 2.581429 5 C s
126 -2.494420 5 C s 70 2.449029 3 C py
93 -2.422724 4 C s 68 -2.397014 3 C s
Vector 237 Occ=0.000000D+00 E= 4.429854D+00
MO Center= 1.0D+00, 1.3D+00, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.649043 5 C py 69 -3.545861 3 C px
98 -3.519881 4 C px 126 3.513263 5 C s
184 -3.506185 7 C s 39 3.430826 2 C s
68 -3.375098 3 C s 101 3.276100 4 C s
143 -3.099289 5 C dyy 40 3.045343 2 C px
Vector 238 Occ=0.000000D+00 E= 4.508457D+00
MO Center= 4.7D-01, 3.9D-01, -4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.372570 2 C s 159 -7.089168 6 C s
155 5.758133 6 C s 39 -5.569394 2 C s
188 -5.488235 7 C s 126 -4.828470 5 C s
130 4.577405 5 C s 170 -4.444436 6 C dxy
128 4.417978 5 C py 41 -4.361822 2 C py
Vector 239 Occ=0.000000D+00 E= 4.532423D+00
MO Center= 8.5D-01, 6.1D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.142915 3 C s 128 4.570174 5 C py
41 -4.536480 2 C py 98 -4.284217 4 C px
130 -4.268106 5 C s 274 4.252426 13 H s
185 4.103918 7 C px 83 3.935935 3 C dxy
264 -3.941773 12 H s 69 -3.891412 3 C px
Vector 240 Occ=0.000000D+00 E= 4.575510D+00
MO Center= 4.5D-01, 3.1D-02, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.054955 11 H s 112 -5.378220 4 C dxy
114 -5.140857 4 C dyy 244 -4.083159 10 H s
264 -4.083657 12 H s 83 -4.044130 3 C dxy
140 4.026354 5 C dxx 184 -3.798780 7 C s
85 3.309147 3 C dyy 101 3.274931 4 C s
Vector 241 Occ=0.000000D+00 E= 4.726840D+00
MO Center= 3.5D-01, 2.5D-01, -3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.736779 7 C s 39 7.626446 2 C s
56 -7.083634 2 C dyy 93 -6.270117 4 C s
122 6.253971 5 C s 199 -6.021475 7 C dxy
64 5.878755 3 C s 151 -5.600211 6 C s
126 -5.515911 5 C s 68 -5.481925 3 C s
Vector 242 Occ=0.000000D+00 E= 4.836427D+00
MO Center= 1.4D+00, 4.5D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.741870 5 C s 244 2.707521 10 H s
97 2.625655 4 C s 264 -2.419914 12 H s
159 2.381932 6 C s 83 2.235450 3 C dxy
68 -1.945208 3 C s 188 -1.927233 7 C s
160 -1.868037 6 C px 39 -1.838798 2 C s
Vector 243 Occ=0.000000D+00 E= 4.880854D+00
MO Center= 4.4D-01, 8.3D-01, -4.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.410174 3 C s 188 -4.724102 7 C s
155 -4.347903 6 C s 130 4.180546 5 C s
43 3.769603 2 C s 170 3.667417 6 C dxy
83 -3.178632 3 C dxy 40 -2.346724 2 C px
274 2.245353 13 H s 101 -2.178944 4 C s
Vector 244 Occ=0.000000D+00 E= 5.067017D+00
MO Center= 9.2D-01, -1.9D-01, -9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.897607 6 C dxy 39 -2.187949 2 C s
274 2.007004 13 H s 264 -1.963467 12 H s
101 -1.810971 4 C s 130 -1.781224 5 C s
35 1.710737 2 C s 199 1.682278 7 C dxy
254 -1.678207 11 H s 85 -1.533971 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.199983D+00
MO Center= -1.6D+00, 1.7D-01, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.435038 2 C s 188 -2.913316 7 C s
159 -2.405493 6 C s 72 1.447202 3 C s
130 1.408654 5 C s 9 1.330652 1 O pz
102 1.225271 4 C px 74 1.174269 3 C py
132 -1.115458 5 C py 5 -1.068499 1 O pz
Vector 246 Occ=0.000000D+00 E= 5.235481D+00
MO Center= 8.6D-02, 4.6D-01, -1.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.484570 2 C s 159 -4.424387 6 C s
189 2.143623 7 C px 54 -1.848834 2 C dxy
37 -1.695008 2 C py 66 -1.509602 3 C py
190 -1.290082 7 C py 41 -1.237658 2 C py
68 1.243364 3 C s 95 -1.185136 4 C py
Vector 247 Occ=0.000000D+00 E= 5.256635D+00
MO Center= 9.9D-01, 9.7D-01, -9.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.035348 5 C s 73 -1.704222 3 C px
161 -1.587763 6 C py 65 1.453207 3 C px
131 -1.428119 5 C px 83 -1.411924 3 C dxy
94 1.388749 4 C px 112 -1.279748 4 C dxy
64 1.186166 3 C s 74 1.184240 3 C py
Vector 248 Occ=0.000000D+00 E= 5.315305D+00
MO Center= -8.7D-01, -1.9D+00, 8.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.527920 8 O pz 191 -1.364853 7 C pz
208 -1.220118 8 O pz 46 1.083365 2 C pz
216 -1.051165 8 O pz 220 0.709383 8 O pz
162 0.667026 6 C pz 75 -0.532075 3 C pz
9 -0.463438 1 O pz 187 0.413987 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.362640D+00
MO Center= 1.2D+00, 6.4D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.163733 2 C s 114 -3.867912 4 C dyy
159 -3.671367 6 C s 140 3.340504 5 C dxx
254 2.988384 11 H s 83 -2.638839 3 C dxy
85 2.512453 3 C dyy 170 2.471613 6 C dxy
264 -2.349530 12 H s 93 -2.255336 4 C s
Vector 250 Occ=0.000000D+00 E= 5.384565D+00
MO Center= 1.1D+00, 1.1D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -3.963689 5 C dxx 112 3.769909 4 C dxy
264 3.223138 12 H s 254 -2.910369 11 H s
172 2.832569 6 C dyy 43 2.767672 2 C s
159 -2.548779 6 C s 122 -2.104823 5 C s
141 -2.068186 5 C dxy 151 2.015514 6 C s
Vector 251 Occ=0.000000D+00 E= 5.642870D+00
MO Center= -5.1D-01, -1.5D+00, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.446399 7 C s 43 4.107041 2 C s
185 -3.848037 7 C px 159 -3.653873 6 C s
41 3.626694 2 C py 189 3.495350 7 C px
72 -3.286358 3 C s 160 3.269479 6 C px
156 -3.223039 6 C px 54 2.334252 2 C dxy
Vector 252 Occ=0.000000D+00 E= 5.898486D+00
MO Center= -1.9D+00, 3.2D-01, 1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.983312 7 C s 186 3.142604 7 C py
40 -3.009518 2 C px 188 -2.769212 7 C s
155 -2.750066 6 C s 68 2.648328 3 C s
39 -2.492212 2 C s 83 -2.355816 3 C dxy
130 2.249129 5 C s 69 2.207841 3 C px
Vector 253 Occ=0.000000D+00 E= 6.253328D+00
MO Center= -1.9D+00, 1.8D-01, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.175830 3 C s 83 -2.029633 3 C dxy
72 -1.939497 3 C s 56 1.775455 2 C dyy
159 -1.711891 6 C s 188 1.584316 7 C s
97 -1.497352 4 C s 7 1.479678 1 O px
101 1.409266 4 C s 8 -1.337582 1 O py
Vector 254 Occ=0.000000D+00 E= 6.533426D+00
MO Center= -7.5D-01, -1.6D+00, 7.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.646377 3 C s 199 -4.481163 7 C dxy
39 4.362162 2 C s 101 4.045713 4 C s
155 3.928330 6 C s 43 -3.747915 2 C s
40 3.347880 2 C px 184 -3.320752 7 C s
170 -2.965551 6 C dxy 126 -2.860356 5 C s
Vector 255 Occ=0.000000D+00 E= 7.046874D+00
MO Center= -9.4D-01, -1.8D+00, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.550026 8 O dxz 225 -0.873036 8 O dyz
229 -0.800285 8 O dxz 22 0.624318 1 O dyz
231 0.450330 8 O dyz 200 0.428142 7 C dxz
188 0.370846 7 C s 28 -0.361927 1 O dyz
10 0.314317 1 O s 83 -0.294157 3 C dxy
Vector 256 Occ=0.000000D+00 E= 7.084321D+00
MO Center= -2.0D+00, -9.8D-02, 2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.583177 1 O dyz 28 -0.976420 1 O dyz
41 0.715721 2 C py 83 -0.641461 3 C dxy
43 0.632462 2 C s 130 -0.616325 5 C s
101 -0.574875 4 C s 185 -0.577558 7 C px
68 -0.548562 3 C s 56 0.539265 2 C dyy
Vector 257 Occ=0.000000D+00 E= 7.103626D+00
MO Center= -2.1D+00, 6.0D-02, 2.3D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.821402 1 O dxz 26 -1.166252 1 O dxz
43 -1.000792 2 C s 55 -0.553944 2 C dxz
159 0.552017 6 C s 223 0.446892 8 O dxz
22 -0.410052 1 O dyz 188 0.392776 7 C s
184 0.371702 7 C s 101 0.360891 4 C s
Vector 258 Occ=0.000000D+00 E= 7.143602D+00
MO Center= -7.9D-01, -2.0D+00, 7.4D-02, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.384642 7 C dxy 170 1.909876 6 C dxy
56 1.537901 2 C dyy 68 -1.288407 3 C s
83 -1.271108 3 C dxy 126 -1.176623 5 C s
130 1.176673 5 C s 198 -1.126159 7 C dxx
112 -1.114561 4 C dxy 41 0.937493 2 C py
Vector 259 Occ=0.000000D+00 E= 7.295821D+00
MO Center= -8.7D-01, -1.9D+00, 8.3D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.685343 8 O dyz 231 -1.219647 8 O dyz
223 0.931625 8 O dxz 202 -0.853686 7 C dyz
229 -0.673224 8 O dxz 55 0.545403 2 C dxz
20 -0.534662 1 O dxz 200 -0.487197 7 C dxz
216 -0.475714 8 O pz 26 0.427931 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.380577D+00
MO Center= -2.0D+00, -1.3D-01, 2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.112432 1 O s 184 -1.757388 7 C s
54 1.679684 2 C dxy 12 1.548637 1 O py
188 1.507720 7 C s 234 -1.352221 9 H s
101 -1.330650 4 C s 19 -1.305927 1 O dxy
25 1.156201 1 O dxy 39 -1.058022 2 C s
Vector 261 Occ=0.000000D+00 E= 7.503264D+00
MO Center= -1.8D+00, -3.9D-01, 1.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.405552 1 O s 35 -2.045330 2 C s
40 2.051578 2 C px 68 -1.961433 3 C s
53 -1.758903 2 C dxx 11 1.692860 1 O px
244 -1.537554 10 H s 85 1.426192 3 C dyy
64 1.366305 3 C s 184 -1.327710 7 C s
Vector 262 Occ=0.000000D+00 E= 7.564644D+00
MO Center= -1.2D+00, -1.5D+00, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.485218 6 C s 54 2.323093 2 C dxy
43 -1.690330 2 C s 201 1.621786 7 C dyy
39 1.273696 2 C s 155 -1.128420 6 C s
222 1.125396 8 O dxy 198 -1.117796 7 C dxx
199 -1.103214 7 C dxy 228 -1.074113 8 O dxy
Vector 263 Occ=0.000000D+00 E= 7.630670D+00
MO Center= -1.7D+00, -6.2D-01, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.661536 8 O s 184 3.592257 7 C s
155 -3.482991 6 C s 39 -3.314363 2 C s
186 3.081953 7 C py 10 -2.835291 1 O s
43 -2.132798 2 C s 126 2.143263 5 C s
198 -1.989777 7 C dxx 234 1.948691 9 H s
Vector 264 Occ=0.000000D+00 E= 7.719575D+00
MO Center= -1.6D+00, -8.6D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.832494 8 O s 68 5.952924 3 C s
155 -5.614747 6 C s 39 -5.566533 2 C s
184 4.892391 7 C s 40 -4.478677 2 C px
186 4.295715 7 C py 130 -3.868198 5 C s
10 -3.805554 1 O s 188 3.726007 7 C s
Vector 265 Occ=0.000000D+00 E= 8.776878D+00
MO Center= 8.5D-01, 7.5D-01, -8.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.810985 4 C s 64 3.633451 3 C s
122 3.529179 5 C s 39 2.801422 2 C s
97 2.801111 4 C s 151 2.458552 6 C s
126 2.200729 5 C s 155 2.114091 6 C s
101 1.946752 4 C s 35 1.873232 2 C s
Vector 266 Occ=0.000000D+00 E= 8.882484D+00
MO Center= 4.8D-01, 3.6D-01, -4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.915800 3 C s 39 3.838669 2 C s
151 -3.488276 6 C s 122 -3.317867 5 C s
35 3.243615 2 C s 126 -2.892676 5 C s
68 2.033214 3 C s 155 -1.909811 6 C s
81 -1.688867 3 C dzz 76 -1.674742 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932927D+00
MO Center= 2.8D-01, -2.0D-01, -3.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.662823 7 C s 93 -3.234497 4 C s
39 3.047572 2 C s 184 2.860876 7 C s
151 2.810169 6 C s 35 2.674491 2 C s
155 2.608462 6 C s 101 2.309510 4 C s
188 2.209792 7 C s 192 -2.077514 7 C dxx
Vector 268 Occ=0.000000D+00 E= 9.089365D+00
MO Center= 5.6D-01, 1.5D-01, -5.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.093606 7 C s 188 -5.357970 7 C s
97 5.119105 4 C s 101 -4.471444 4 C s
39 -3.656334 2 C s 180 3.464862 7 C s
93 3.274743 4 C s 43 3.096782 2 C s
155 -3.085264 6 C s 130 2.954124 5 C s
Vector 269 Occ=0.000000D+00 E= 9.133804D+00
MO Center= 5.1D-01, 3.2D-01, -5.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.047456 6 C s 68 -5.885391 3 C s
43 -5.842226 2 C s 39 5.533154 2 C s
130 -5.484659 5 C s 155 -4.808706 6 C s
126 4.494429 5 C s 72 3.733140 3 C s
45 2.853469 2 C py 64 -2.865437 3 C s
Vector 270 Occ=0.000000D+00 E= 9.231020D+00
MO Center= 6.7D-01, 3.4D-01, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.864077 4 C s 68 -6.796369 3 C s
126 -6.782081 5 C s 184 -6.722872 7 C s
39 6.412927 2 C s 155 6.406583 6 C s
130 2.956852 5 C s 101 -2.934981 4 C s
188 -2.718895 7 C s 43 2.675581 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791052D+01
MO Center= -1.9D+00, -2.8D-01, 2.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.842480 1 O s 10 5.414135 1 O s
209 3.634650 8 O s 43 3.344086 2 C s
213 3.022476 8 O s 18 -2.928277 1 O dxx
23 -2.936558 1 O dzz 159 -2.941655 6 C s
21 -2.918768 1 O dyy 14 -2.700356 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808349D+01
MO Center= -1.1D+00, -1.6D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.600810 8 O s 209 6.514748 8 O s
39 -4.880379 2 C s 10 -4.319817 1 O s
184 4.264301 7 C s 155 -3.974575 6 C s
68 3.627546 3 C s 6 -3.411384 1 O s
186 3.404094 7 C py 126 3.073795 5 C s
Vector 273 Occ=0.000000D+00 E= 3.477390D+01
MO Center= 7.6D-01, 3.5D-01, -7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.111334 2 C s 155 3.045403 6 C s
151 2.967612 6 C s 93 2.899731 4 C s
97 2.773764 4 C s 64 2.697848 3 C s
122 2.670098 5 C s 126 2.464666 5 C s
68 2.421926 3 C s 101 2.365691 4 C s
Vector 274 Occ=0.000000D+00 E= 3.594545D+01
MO Center= 1.2D+00, 3.1D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.519463 4 C s 155 -5.023512 6 C s
151 -4.227424 6 C s 101 -3.771936 4 C s
93 3.711920 4 C s 188 -3.494532 7 C s
147 3.128417 6 C s 89 -2.877343 4 C s
159 2.635597 6 C s 64 2.309453 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599940D+01
MO Center= 2.6D-01, 8.1D-01, -2.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.604258 6 C s 68 6.111808 3 C s
184 -5.401799 7 C s 155 4.655119 6 C s
64 4.313263 3 C s 72 -4.087149 3 C s
101 3.916934 4 C s 126 -3.542742 5 C s
60 -3.417719 3 C s 97 -3.347997 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603403D+01
MO Center= 1.0D+00, -2.9D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.214486 5 C s 43 5.686519 2 C s
184 5.619873 7 C s 130 5.462789 5 C s
122 -4.284192 5 C s 188 -4.108178 7 C s
180 3.732006 7 C s 118 3.366069 5 C s
39 -3.242296 2 C s 176 -2.979575 7 C s
Vector 277 Occ=0.000000D+00 E= 3.612717D+01
MO Center= -9.4D-02, 3.0D-01, 1.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.774604 2 C s 130 -5.660387 5 C s
43 -5.178275 2 C s 188 5.070935 7 C s
35 4.401256 2 C s 31 -3.560962 2 C s
155 -3.202860 6 C s 101 3.035236 4 C s
93 -2.899120 4 C s 97 -2.903893 4 C s
Vector 278 Occ=0.000000D+00 E= 3.665861D+01
MO Center= 2.4D-01, 2.6D-01, -2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.180528 2 C s 184 -4.894959 7 C s
68 -4.350355 3 C s 64 -3.174225 3 C s
35 3.149106 2 C s 155 2.921028 6 C s
180 -2.796392 7 C s 97 2.758947 4 C s
151 2.755773 6 C s 122 -2.721513 5 C s
Vector 279 Occ=0.000000D+00 E= 6.724259D+01
MO Center= -1.4D+00, -1.1D+00, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.429262 8 O s 209 3.828642 8 O s
6 3.630209 1 O s 10 3.600260 1 O s
205 -3.223335 8 O s 2 -2.895618 1 O s
43 2.700358 2 C s 159 -2.526191 6 C s
188 2.247694 7 C s 14 -2.231925 1 O s
Vector 280 Occ=0.000000D+00 E= 6.811654D+01
MO Center= -1.6D+00, -8.1D-01, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.301997 8 O s 10 6.107426 1 O s
39 5.537563 2 C s 184 -4.323648 7 C s
155 4.062776 6 C s 68 -4.025756 3 C s
6 3.831736 1 O s 43 3.708938 2 C s
186 -3.366413 7 C py 40 3.303168 2 C px
center of mass
--------------
x = -0.06011886 y = -0.07249870 z = 0.00619570
moments of inertia (a.u.)
------------------
605.421745153052 -100.475010952495 74.960479591386
-100.475010952495 729.239579677005 8.397917302835
74.960479591386 8.397917302835 1318.640874669671
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.305159 0.209063 0.209063 -0.112967
1 0 1 0 2.072514 0.885255 0.885255 0.302005
1 0 0 1 -0.155102 0.016310 0.016310 -0.187721
2 2 0 0 -42.644089 -221.688238 -221.688238 400.732387
2 1 1 0 -7.456859 -26.786225 -26.786225 46.115591
2 1 0 1 1.050194 20.876415 20.876415 -40.702637
2 0 2 0 -48.080913 -188.346637 -188.346637 328.612361
2 0 1 1 0.354863 2.202976 2.202976 -4.051089
2 0 0 2 -40.046747 -22.191547 -22.191547 4.336347
Line search:
step= 1.00 grad=-4.6D-05 hess= 1.3D-05 energy= -382.252509 mode=downhill
new step= 1.75 predicted energy= -382.252517
--------
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 O 8.0000 -2.20208795 0.25347019 0.24115249
2 C 6.0000 -0.81621012 0.28118855 0.08940350
3 C 6.0000 -0.13803208 1.48242745 0.02511703
4 C 6.0000 1.25760745 1.53888016 -0.12808328
5 C 6.0000 1.94644077 0.33077102 -0.20406219
6 C 6.0000 1.27669207 -0.88576537 -0.13610260
7 C 6.0000 -0.14818135 -1.00567126 0.01226948
8 O 8.0000 -0.76293153 -2.11044527 0.06933305
9 H 1.0000 -2.52388977 1.13312093 0.03698909
10 H 1.0000 -0.70784265 2.40784661 0.10168998
11 H 1.0000 1.77003175 2.49026711 -0.17816221
12 H 1.0000 3.02665970 0.33728659 -0.31932131
13 H 1.0000 1.82595790 -1.81896057 -0.19959356
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 336.9887217432
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1121332899 0.2735252581 -0.2329313374
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13176E-06
Largest S eigenvalue : 7.02080E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 7.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 109.6
Time prior to 1st pass: 109.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2525041889 -7.19D+02 3.01D-04 8.39D-05 111.2
d= 0,ls=0.0,diis 2 -382.2525152187 -1.10D-05 3.31D-05 5.66D-06 112.9
d= 0,ls=0.0,diis 3 -382.2525140847 1.13D-06 3.95D-05 1.72D-05 114.5
d= 0,ls=0.0,diis 4 -382.2525157563 -1.67D-06 1.05D-05 3.81D-07 116.1
d= 0,ls=0.0,diis 5 -382.2525157794 -2.31D-08 6.68D-06 1.15D-07 117.8
Total DFT energy = -382.252515779385
One electron energy = -1198.111305579370
Coulomb energy = 530.739224230776
Exchange-Corr. energy = -51.869156173949
Nuclear repulsion energy = 336.988721743158
Numeric. integr. density = 57.999997577327
Total iterative time = 8.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899554D+01
MO Center= -2.2D+00, 2.5D-01, 2.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552712 1 O s 2 0.463276 1 O s
10 0.038336 1 O s 43 0.026692 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887434D+01
MO Center= -7.6D-01, -2.1D+00, 6.9D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463345 8 O s
213 0.045622 8 O s 39 -0.025800 2 C s
Vector 3 Occ=2.000000D+00 E=-1.005288D+01
MO Center= -8.2D-01, 2.8D-01, 8.9D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565160 2 C s 31 0.452668 2 C s
39 0.058587 2 C s 35 0.033925 2 C s
188 0.026265 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004295D+01
MO Center= -1.5D-01, -1.0D+00, 1.2D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565176 7 C s 176 0.452857 7 C s
184 0.050778 7 C s 180 0.034555 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001402D+01
MO Center= -1.4D-01, 1.5D+00, 2.5D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565035 3 C s 60 0.452627 3 C s
159 -0.045234 6 C s 68 0.041658 3 C s
64 0.038584 3 C s 155 0.027725 6 C s
101 0.026487 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000867D+01
MO Center= 1.9D+00, 3.3D-01, -2.0D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564663 5 C s 118 0.452391 5 C s
126 0.046938 5 C s 43 -0.043100 2 C s
130 -0.042238 5 C s 122 0.036784 5 C s
188 0.029720 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000160D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564598 4 C s 89 0.452311 4 C s
97 0.044551 4 C s 93 0.037926 4 C s
188 -0.035132 7 C s 101 -0.033339 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987354D+00
MO Center= 1.3D+00, -8.9D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565109 6 C s 147 0.452774 6 C s
155 0.044861 6 C s 151 0.036691 6 C s
Vector 9 Occ=2.000000D+00 E=-8.936247D-01
MO Center= -2.0D+00, 3.9D-01, 1.8D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508315 1 O s 10 0.349346 1 O s
2 -0.172208 1 O s 35 0.129047 2 C s
39 0.123672 2 C s 1 -0.111641 1 O s
233 0.094038 9 H s 40 0.068827 2 C px
68 -0.068062 3 C s 36 -0.066284 2 C px
Vector 10 Occ=2.000000D+00 E=-7.913795D-01
MO Center= -5.7D-01, -1.7D+00, 5.1D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459905 8 O s 213 0.358473 8 O s
180 0.208091 7 C s 184 0.168057 7 C s
205 -0.159384 8 O s 204 -0.103345 8 O s
176 -0.097230 7 C s 39 -0.093116 2 C s
211 0.090975 8 O py 151 0.084563 6 C s
Vector 11 Occ=2.000000D+00 E=-6.678071D-01
MO Center= 7.0D-01, 6.0D-01, -7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248925 4 C s 64 0.244796 3 C s
122 0.239238 5 C s 151 0.168996 6 C s
35 0.156617 2 C s 209 -0.107080 8 O s
97 0.096717 4 C s 213 -0.096851 8 O s
89 -0.093995 4 C s 60 -0.089789 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705368D-01
MO Center= 6.0D-01, 4.0D-01, -6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.269110 3 C s 122 -0.263287 5 C s
151 -0.238540 6 C s 35 0.210403 2 C s
155 -0.109221 6 C s 68 0.108233 3 C s
60 -0.102090 3 C s 6 -0.100856 1 O s
118 0.097113 5 C s 126 -0.095298 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433465D-01
MO Center= 3.8D-01, 2.8D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272302 4 C s 35 -0.218850 2 C s
180 -0.219192 7 C s 151 -0.181089 6 C s
209 0.160823 8 O s 213 0.144327 8 O s
39 -0.111447 2 C s 155 -0.108163 6 C s
89 -0.100862 4 C s 97 0.098286 4 C s
Vector 14 Occ=2.000000D+00 E=-4.528593D-01
MO Center= -3.0D-01, 3.1D-01, 2.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.194692 6 C s 64 0.189089 3 C s
43 0.177575 2 C s 35 -0.156943 2 C s
68 0.153337 3 C s 188 0.147673 7 C s
7 -0.140850 1 O px 189 0.141416 7 C px
159 -0.132296 6 C s 8 0.126804 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160933D-01
MO Center= 5.4D-01, 3.5D-01, -5.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.227343 7 C s 93 0.202047 4 C s
122 -0.193702 5 C s 65 0.124582 3 C px
152 -0.124002 6 C px 37 -0.122847 2 C py
209 -0.122447 8 O s 213 -0.104704 8 O s
264 -0.103676 12 H s 35 -0.099851 2 C s
Vector 16 Occ=2.000000D+00 E=-3.715027D-01
MO Center= -2.3D-01, 4.8D-01, 1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.163793 1 O px 36 -0.148198 2 C px
151 0.145825 6 C s 8 -0.140972 1 O py
66 0.130763 3 C py 234 -0.126368 9 H s
11 0.119672 1 O px 95 0.115937 4 C py
130 0.116464 5 C s 274 0.112347 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204434D-01
MO Center= 8.1D-01, 6.9D-01, -8.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.155764 4 C px 123 0.151337 5 C px
180 0.138023 7 C s 65 -0.134937 3 C px
254 0.128708 11 H s 264 0.120109 12 H s
8 0.115987 1 O py 188 0.112988 7 C s
90 0.111844 4 C px 119 0.109177 5 C px
Vector 18 Occ=2.000000D+00 E=-3.004888D-01
MO Center= 1.9D-02, 3.5D-01, -9.3D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.162478 2 C py 66 -0.148042 3 C py
7 0.141466 1 O px 181 0.116959 7 C px
11 0.112596 1 O px 33 0.112845 2 C py
93 0.110571 4 C s 180 -0.110677 7 C s
62 -0.104953 3 C py 244 -0.105429 10 H s
Vector 19 Occ=2.000000D+00 E=-2.643935D-01
MO Center= 4.7D-01, 3.6D-01, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.151557 6 C px 66 -0.136782 3 C py
35 0.134457 2 C s 244 -0.134862 10 H s
95 0.123843 4 C py 274 0.111640 13 H s
180 -0.110534 7 C s 243 -0.108357 10 H s
148 0.105745 6 C px 122 -0.104913 5 C s
Vector 20 Occ=2.000000D+00 E=-2.507666D-01
MO Center= -6.9D-01, 1.8D-01, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.226190 1 O pz 13 0.189442 1 O pz
5 0.155359 1 O pz 10 0.155733 1 O s
38 0.135024 2 C pz 153 -0.107669 6 C py
123 0.104637 5 C px 6 0.100454 1 O s
7 -0.093400 1 O px 36 0.093625 2 C px
Vector 21 Occ=2.000000D+00 E=-2.387272D-01
MO Center= 2.4D-01, 2.0D-01, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.183937 2 C s 159 -0.143434 6 C s
153 -0.137319 6 C py 9 -0.132070 1 O pz
95 -0.118610 4 C py 13 -0.116275 1 O pz
124 0.114138 5 C py 8 -0.112532 1 O py
38 -0.112332 2 C pz 254 -0.111717 11 H s
Vector 22 Occ=2.000000D+00 E=-2.195602D-01
MO Center= -8.6D-01, -6.4D-01, 6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.312503 2 C s 101 -0.295027 4 C s
188 -0.292846 7 C s 211 -0.202375 8 O py
8 -0.187837 1 O py 213 0.187705 8 O s
72 0.160366 3 C s 215 -0.146791 8 O py
12 -0.145847 1 O py 207 -0.142254 8 O py
Vector 23 Occ=2.000000D+00 E=-1.958108D-01
MO Center= 8.0D-01, -2.5D-02, -8.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152380 4 C px 181 0.147407 7 C px
123 0.144477 5 C px 65 0.141028 3 C px
152 -0.130801 6 C px 156 -0.121660 6 C px
264 0.120317 12 H s 7 0.118278 1 O px
274 -0.112902 13 H s 211 -0.110633 8 O py
Vector 24 Occ=2.000000D+00 E=-1.849896D-01
MO Center= -6.3D-02, -3.9D-01, 5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.163296 1 O pz 13 0.144713 1 O pz
211 0.143866 8 O py 182 -0.129435 7 C py
213 -0.122182 8 O s 5 0.112425 1 O pz
37 0.110771 2 C py 124 -0.107883 5 C py
101 0.104162 4 C s 153 0.103960 6 C py
Vector 25 Occ=2.000000D+00 E=-1.746726D-01
MO Center= -4.6D-01, -1.5D-01, 4.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.291728 2 C s 9 -0.208383 1 O pz
13 -0.190084 1 O pz 72 0.163331 3 C s
101 -0.150530 4 C s 5 -0.142836 1 O pz
8 -0.139037 1 O py 188 -0.138583 7 C s
12 -0.116504 1 O py 125 0.107844 5 C pz
Vector 26 Occ=2.000000D+00 E=-1.436391D-01
MO Center= 2.0D-01, -2.8D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241762 8 O pz 216 0.213876 8 O pz
96 -0.183962 4 C pz 183 0.170644 7 C pz
208 0.166171 8 O pz 67 -0.144209 3 C pz
100 -0.138644 4 C pz 125 -0.127768 5 C pz
92 -0.121617 4 C pz 179 0.115023 7 C pz
Vector 27 Occ=2.000000D+00 E=-7.419119D-02
MO Center= 3.8D-01, 3.6D-01, -3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.218681 3 C pz 71 0.195299 3 C pz
125 -0.193478 5 C pz 154 -0.185172 6 C pz
129 -0.173158 5 C pz 9 -0.161627 1 O pz
13 -0.155208 1 O pz 158 -0.155938 6 C pz
63 0.145918 3 C pz 38 0.141952 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.400739D-02
MO Center= -5.7D-01, -1.8D+00, 5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.980436 2 C s 159 -0.913491 6 C s
189 0.452525 7 C px 210 0.343191 8 O px
214 0.333971 8 O px 190 -0.274332 7 C py
160 0.250353 6 C px 72 -0.240951 3 C s
206 0.240096 8 O px 130 0.219770 5 C s
Vector 29 Occ=2.000000D+00 E=-6.937636D-03
MO Center= 8.6D-02, -3.8D-01, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.332589 7 C s 43 0.325570 2 C s
212 -0.248237 8 O pz 216 -0.237232 8 O pz
130 0.209956 5 C s 100 -0.203029 4 C pz
42 0.194214 2 C pz 96 -0.192712 4 C pz
38 0.178148 2 C pz 44 0.174584 2 C px
Vector 30 Occ=0.000000D+00 E= 9.495845D-02
MO Center= -7.4D-01, 3.3D+00, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.486632 2 C s 246 -3.472063 10 H s
130 3.292745 5 C s 256 -2.503296 11 H s
159 -2.233527 6 C s 101 2.128806 4 C s
74 1.909570 3 C py 73 -1.659357 3 C px
72 1.401694 3 C s 188 -1.394753 7 C s
Vector 31 Occ=0.000000D+00 E= 1.049830D-01
MO Center= 1.7D+00, 1.8D+00, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.959896 7 C s 159 5.506263 6 C s
130 4.315774 5 C s 160 -3.922752 6 C px
266 -3.841045 12 H s 189 -3.614049 7 C px
256 -3.632077 11 H s 43 -3.033762 2 C s
72 2.983274 3 C s 131 2.924457 5 C px
Vector 32 Occ=0.000000D+00 E= 1.187652D-01
MO Center= 1.9D+00, 9.6D-01, -2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.687393 7 C s 43 -7.527056 2 C s
256 5.772664 11 H s 101 5.448582 4 C s
102 -5.407819 4 C px 266 -5.351988 12 H s
131 5.322728 5 C px 130 -4.227385 5 C s
103 -4.133261 4 C py 72 -3.892929 3 C s
Vector 33 Occ=0.000000D+00 E= 1.346527D-01
MO Center= 1.0D+00, 6.6D-02, -4.9D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.511365 2 C s 159 -10.238866 6 C s
130 9.313431 5 C s 276 -7.494535 13 H s
246 -7.261016 10 H s 161 -6.344865 6 C py
45 -5.873742 2 C py 73 -5.789975 3 C px
44 5.750241 2 C px 131 -5.767915 5 C px
Vector 34 Occ=0.000000D+00 E= 1.486763D-01
MO Center= 1.2D+00, 5.8D-01, -2.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.188992 5 C s 72 -7.280276 3 C s
266 7.147427 12 H s 43 6.973870 2 C s
256 -6.776300 11 H s 131 -6.663094 5 C px
103 6.311813 4 C py 276 -6.022841 13 H s
246 5.701905 10 H s 160 4.046746 6 C px
Vector 35 Occ=0.000000D+00 E= 1.571787D-01
MO Center= 1.4D-01, 5.5D-01, -5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.371348 5 C s 72 -1.608433 3 C s
43 1.598239 2 C s 103 1.393648 4 C py
256 -1.346362 11 H s 75 -1.171207 3 C pz
188 -1.158355 7 C s 246 1.139041 10 H s
131 -0.958088 5 C px 159 -0.911961 6 C s
Vector 36 Occ=0.000000D+00 E= 1.780115D-01
MO Center= 1.0D+00, 6.2D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.014597 4 C pz 133 -1.553479 5 C pz
188 0.997726 7 C s 75 -0.906485 3 C pz
130 -0.434955 5 C s 101 0.421451 4 C s
189 0.418877 7 C px 162 0.402582 6 C pz
160 0.395242 6 C px 72 -0.359011 3 C s
Vector 37 Occ=0.000000D+00 E= 1.840730D-01
MO Center= -3.4D-01, 3.7D-02, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.991540 5 C s 159 -8.178052 6 C s
188 -6.696010 7 C s 44 6.070083 2 C px
101 5.645591 4 C s 73 -4.996307 3 C px
45 -4.063116 2 C py 161 -3.817811 6 C py
246 -3.072545 10 H s 236 2.915767 9 H s
Vector 38 Occ=0.000000D+00 E= 1.895966D-01
MO Center= 9.4D-01, 8.0D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.346781 4 C s 43 -6.345814 2 C s
188 3.879421 7 C s 159 -3.296997 6 C s
73 -2.691863 3 C px 190 2.382209 7 C py
72 -2.117315 3 C s 131 2.035849 5 C px
102 -1.774374 4 C px 266 -1.639885 12 H s
Vector 39 Occ=0.000000D+00 E= 2.009780D-01
MO Center= -1.5D+00, 3.5D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.534885 4 C s 188 28.565155 7 C s
43 -17.407935 2 C s 159 -14.708989 6 C s
73 -11.993709 3 C px 130 -11.003992 5 C s
72 -9.737505 3 C s 189 9.358168 7 C px
102 -8.839728 4 C px 44 -6.918038 2 C px
Vector 40 Occ=0.000000D+00 E= 2.104154D-01
MO Center= 3.3D-01, 5.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.953263 2 C s 130 16.184297 5 C s
188 -14.871457 7 C s 101 -8.392389 4 C s
44 6.300966 2 C px 131 -6.329612 5 C px
159 -5.328607 6 C s 103 5.120452 4 C py
190 -4.442369 7 C py 256 -3.814369 11 H s
Vector 41 Occ=0.000000D+00 E= 2.137770D-01
MO Center= 3.0D-01, 6.1D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.611501 2 C s 188 -6.156082 7 C s
130 5.632481 5 C s 101 -4.878998 4 C s
131 -4.055800 5 C px 102 3.315396 4 C px
103 3.114842 4 C py 190 -2.898335 7 C py
73 -2.766743 3 C px 256 -2.383436 11 H s
Vector 42 Occ=0.000000D+00 E= 2.192549D-01
MO Center= 2.3D+00, 1.6D+00, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.217830 7 C s 159 11.319248 6 C s
72 9.938879 3 C s 160 -8.914775 6 C px
189 -7.142688 7 C px 102 6.860598 4 C px
130 6.360066 5 C s 256 -6.242575 11 H s
266 -5.712303 12 H s 131 5.413481 5 C px
Vector 43 Occ=0.000000D+00 E= 2.219645D-01
MO Center= 4.5D-01, 2.7D+00, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.184793 5 C s 43 20.474159 2 C s
188 -19.384812 7 C s 159 -10.120572 6 C s
131 -8.593448 5 C px 103 7.065820 4 C py
246 -6.855840 10 H s 74 5.806773 3 C py
45 -5.765400 2 C py 44 5.273831 2 C px
Vector 44 Occ=0.000000D+00 E= 2.288550D-01
MO Center= 1.5D-01, 1.4D-01, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.703987 6 C s 72 6.000048 3 C s
43 -5.898457 2 C s 160 -5.498121 6 C px
188 -4.398745 7 C s 189 -4.244688 7 C px
73 3.634084 3 C px 132 -3.171079 5 C py
102 3.116861 4 C px 45 3.050826 2 C py
Vector 45 Occ=0.000000D+00 E= 2.370460D-01
MO Center= 1.5D+00, -8.4D-02, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.710150 2 C s 159 -14.045646 6 C s
131 -11.140845 5 C px 101 -10.469077 4 C s
188 -9.650327 7 C s 130 8.369071 5 C s
266 7.846454 12 H s 189 5.896060 7 C px
74 5.602377 3 C py 44 5.291602 2 C px
Vector 46 Occ=0.000000D+00 E= 2.425633D-01
MO Center= 9.6D-01, -7.0D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.100395 5 C s 72 25.881366 3 C s
159 24.671196 6 C s 73 18.492498 3 C px
102 14.865944 4 C px 101 -14.599433 4 C s
160 -12.881019 6 C px 43 -12.214886 2 C s
45 11.707247 2 C py 44 -10.049574 2 C px
Vector 47 Occ=0.000000D+00 E= 2.550353D-01
MO Center= 7.6D-01, 2.5D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.098425 4 C s 159 -4.239060 6 C s
73 -3.358389 3 C px 133 2.745358 5 C pz
104 -2.624169 4 C pz 191 -2.425231 7 C pz
246 -2.363548 10 H s 161 -2.218559 6 C py
45 -2.198054 2 C py 103 -2.112373 4 C py
Vector 48 Occ=0.000000D+00 E= 2.596019D-01
MO Center= 5.0D-01, 1.1D+00, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.593945 3 C s 130 -13.937311 5 C s
103 -13.677280 4 C py 74 12.697422 3 C py
101 -9.282970 4 C s 102 8.687768 4 C px
43 7.043941 2 C s 246 -6.485650 10 H s
161 -5.950590 6 C py 256 5.754651 11 H s
Vector 49 Occ=0.000000D+00 E= 2.601399D-01
MO Center= 6.9D-01, -3.2D-01, 1.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.417948 2 C s 101 -17.899168 4 C s
72 -16.637362 3 C s 189 16.282019 7 C px
132 14.702289 5 C py 130 13.591182 5 C s
102 -12.200077 4 C px 159 -12.162914 6 C s
160 10.444609 6 C px 190 -6.074425 7 C py
Vector 50 Occ=0.000000D+00 E= 2.631146D-01
MO Center= 1.6D-01, 2.6D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.075497 3 C s 130 -6.194293 5 C s
102 4.714002 4 C px 43 -4.544216 2 C s
159 3.741954 6 C s 189 -3.704190 7 C px
132 -3.681738 5 C py 46 -3.511688 2 C pz
75 3.512784 3 C pz 73 2.716164 3 C px
Vector 51 Occ=0.000000D+00 E= 2.707218D-01
MO Center= 1.4D+00, 2.2D-02, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.549807 2 C s 160 9.932065 6 C px
131 -8.439812 5 C px 276 -8.053487 13 H s
266 7.334331 12 H s 103 6.402523 4 C py
159 -5.404499 6 C s 44 5.305061 2 C px
161 -5.212496 6 C py 256 -5.231103 11 H s
Vector 52 Occ=0.000000D+00 E= 2.749218D-01
MO Center= 4.9D-01, 4.0D-01, 3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.677068 4 C s 159 -13.473553 6 C s
130 -12.355958 5 C s 72 10.026249 3 C s
103 -9.979734 4 C py 43 -8.877913 2 C s
132 -7.358374 5 C py 131 6.314570 5 C px
188 5.799455 7 C s 256 5.589392 11 H s
Vector 53 Occ=0.000000D+00 E= 2.808264D-01
MO Center= 5.1D-01, -4.8D-01, 7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.941413 7 C pz 46 -7.210748 2 C pz
162 -6.624877 6 C pz 101 -5.799595 4 C s
133 5.713672 5 C pz 104 -5.430005 4 C pz
75 5.378159 3 C pz 72 3.891955 3 C s
159 3.254644 6 C s 73 3.203295 3 C px
Vector 54 Occ=0.000000D+00 E= 2.843415D-01
MO Center= 2.6D-01, 3.2D-02, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.972759 5 C s 72 -17.009168 3 C s
188 -9.428507 7 C s 102 -8.700147 4 C px
161 -8.349971 6 C py 131 -7.917607 5 C px
159 7.859665 6 C s 103 7.635577 4 C py
132 7.256988 5 C py 43 -6.545586 2 C s
Vector 55 Occ=0.000000D+00 E= 3.056238D-01
MO Center= 6.1D-01, -2.5D-01, -2.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.164554 6 C s 43 61.411678 2 C s
72 36.697330 3 C s 130 -33.649683 5 C s
102 30.302818 4 C px 189 27.206977 7 C px
132 -25.849534 5 C py 73 16.445562 3 C px
103 -15.570587 4 C py 190 -15.267590 7 C py
Vector 56 Occ=0.000000D+00 E= 3.147525D-01
MO Center= 1.1D+00, -6.3D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 73.215015 4 C s 188 -48.525749 7 C s
159 -44.257755 6 C s 132 -40.733610 5 C py
130 38.959288 5 C s 160 -36.006901 6 C px
43 -31.690361 2 C s 161 -26.261548 6 C py
73 -16.378270 3 C px 45 -15.095193 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267490D-01
MO Center= 4.6D-02, 2.2D-01, -8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.247600 4 C s 130 -41.500530 5 C s
188 36.894216 7 C s 159 -26.215742 6 C s
43 -25.180101 2 C s 103 -14.627792 4 C py
72 12.209809 3 C s 132 -10.200401 5 C py
131 9.040343 5 C px 189 7.640245 7 C px
Vector 58 Occ=0.000000D+00 E= 3.377041D-01
MO Center= 1.2D-01, 3.9D-01, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 69.559135 7 C s 72 -48.799258 3 C s
160 34.775444 6 C px 132 30.205194 5 C py
102 -28.632285 4 C px 189 26.300104 7 C px
159 -23.654794 6 C s 101 22.545798 4 C s
130 -18.150423 5 C s 73 -15.760845 3 C px
Vector 59 Occ=0.000000D+00 E= 3.440624D-01
MO Center= 1.4D-01, 9.3D-02, -3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 59.083140 5 C s 43 50.112074 2 C s
159 -37.092542 6 C s 72 -30.501492 3 C s
188 -26.437639 7 C s 73 -19.948857 3 C px
45 -19.373248 2 C py 44 19.079877 2 C px
131 -12.689481 5 C px 103 11.194375 4 C py
Vector 60 Occ=0.000000D+00 E= 3.491058D-01
MO Center= 3.2D-01, 7.1D-03, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.555441 2 C s 188 -20.911300 7 C s
130 16.456364 5 C s 159 -12.203737 6 C s
101 -9.234593 4 C s 44 6.698064 2 C px
45 -5.688858 2 C py 161 -4.103428 6 C py
131 -3.984536 5 C px 132 -3.577914 5 C py
Vector 61 Occ=0.000000D+00 E= 3.562511D-01
MO Center= -5.4D-01, 9.6D-01, 6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -32.668712 7 C s 43 30.422322 2 C s
72 25.735303 3 C s 101 -25.391492 4 C s
73 18.254107 3 C px 102 17.493489 4 C px
132 -12.657755 5 C py 159 -7.284420 6 C s
160 -7.165364 6 C px 103 -5.751665 4 C py
Vector 62 Occ=0.000000D+00 E= 3.792444D-01
MO Center= -8.0D-01, 1.5D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.010546 2 C s 130 14.194712 5 C s
101 -14.088894 4 C s 72 -12.337325 3 C s
44 8.482420 2 C px 131 -8.129699 5 C px
132 7.344602 5 C py 188 -7.157930 7 C s
160 6.245962 6 C px 73 -5.096924 3 C px
Vector 63 Occ=0.000000D+00 E= 3.986362D-01
MO Center= -5.6D-01, 3.1D-01, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.481638 7 C s 72 -25.175437 3 C s
73 -18.065849 3 C px 101 16.960613 4 C s
102 -13.395963 4 C px 43 -12.953063 2 C s
160 12.599120 6 C px 132 11.938710 5 C py
159 -9.002176 6 C s 161 8.798882 6 C py
Vector 64 Occ=0.000000D+00 E= 4.135086D-01
MO Center= 2.4D-01, 1.0D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.087095 7 C s 72 -28.084790 3 C s
43 -26.541437 2 C s 132 24.142000 5 C py
102 -22.490663 4 C px 159 18.801960 6 C s
160 17.747587 6 C px 130 -12.644988 5 C s
74 -10.562131 3 C py 131 6.456617 5 C px
Vector 65 Occ=0.000000D+00 E= 4.164706D-01
MO Center= 9.4D-01, 1.1D+00, -9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.569774 4 C s 159 -13.927778 6 C s
73 -12.677164 3 C px 102 -12.739517 4 C px
43 -11.153058 2 C s 131 10.803209 5 C px
130 9.972149 5 C s 72 -9.048697 3 C s
256 8.216471 11 H s 103 -8.005184 4 C py
Vector 66 Occ=0.000000D+00 E= 4.215935D-01
MO Center= -1.8D-01, 1.3D+00, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.371178 5 C s 188 -24.037619 7 C s
103 19.392425 4 C py 74 -15.949403 3 C py
159 13.595903 6 C s 189 -11.768089 7 C px
160 -11.237284 6 C px 72 -10.495764 3 C s
256 -9.243362 11 H s 246 8.089463 10 H s
Vector 67 Occ=0.000000D+00 E= 4.354130D-01
MO Center= 6.3D-01, 2.4D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.938643 5 C s 72 -25.003370 3 C s
43 24.629965 2 C s 159 -20.652443 6 C s
73 -17.862188 3 C px 131 -15.484803 5 C px
45 -12.326291 2 C py 188 -11.428094 7 C s
102 -10.212835 4 C px 160 9.194646 6 C px
Vector 68 Occ=0.000000D+00 E= 4.438869D-01
MO Center= 1.0D+00, -3.5D-01, -9.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.514019 5 C s 159 -11.776077 6 C s
43 11.618646 2 C s 131 -10.652925 5 C px
161 -10.382453 6 C py 188 -10.409755 7 C s
276 -7.805464 13 H s 160 6.531031 6 C px
45 -6.315674 2 C py 266 5.388283 12 H s
Vector 69 Occ=0.000000D+00 E= 4.498668D-01
MO Center= -5.6D-01, -1.2D+00, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.961050 5 C s 188 -20.812230 7 C s
43 14.915440 2 C s 101 -12.664780 4 C s
44 10.091078 2 C px 161 -9.030321 6 C py
131 -8.707724 5 C px 72 -8.298187 3 C s
189 -7.062429 7 C px 190 -6.170911 7 C py
Vector 70 Occ=0.000000D+00 E= 4.695152D-01
MO Center= -1.2D+00, -4.5D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -26.710407 3 C s 43 24.963927 2 C s
132 21.992695 5 C py 160 21.252259 6 C px
101 -17.456055 4 C s 188 16.205078 7 C s
102 -14.445857 4 C px 130 12.716991 5 C s
14 -11.311710 1 O s 189 9.771699 7 C px
Vector 71 Occ=0.000000D+00 E= 4.829097D-01
MO Center= -1.4D+00, -9.6D-01, 9.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.381296 2 C s 160 8.390601 6 C px
101 -7.215529 4 C s 14 6.997688 1 O s
188 6.851768 7 C s 190 -6.730717 7 C py
159 -6.349801 6 C s 189 6.165228 7 C px
132 5.152997 5 C py 72 -5.013018 3 C s
Vector 72 Occ=0.000000D+00 E= 4.871389D-01
MO Center= -1.2D+00, -1.4D+00, 9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.956879 2 C s 101 -18.410919 4 C s
160 14.263022 6 C px 132 11.694427 5 C py
189 10.017256 7 C px 72 -9.803339 3 C s
188 9.023041 7 C s 190 -8.186562 7 C py
46 -5.733550 2 C pz 161 5.646477 6 C py
Vector 73 Occ=0.000000D+00 E= 4.970442D-01
MO Center= -1.7D-02, -9.3D-01, 7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.835100 4 C s 159 -39.699135 6 C s
103 -18.421294 4 C py 130 -15.702680 5 C s
189 14.037121 7 C px 45 -13.786686 2 C py
132 -13.595555 5 C py 188 13.590386 7 C s
161 -9.197731 6 C py 43 -8.913715 2 C s
Vector 74 Occ=0.000000D+00 E= 5.066344D-01
MO Center= 4.1D-01, 1.2D-01, -6.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.246453 2 C s 188 -25.439917 7 C s
101 -24.725892 4 C s 130 22.652782 5 C s
131 -12.657724 5 C px 103 8.913212 4 C py
102 6.526239 4 C px 190 -5.909297 7 C py
44 5.799018 2 C px 266 5.410793 12 H s
Vector 75 Occ=0.000000D+00 E= 5.214579D-01
MO Center= 2.9D-01, 1.1D-01, 8.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.889014 5 C s 188 -13.857094 7 C s
161 -12.110832 6 C py 44 10.257485 2 C px
43 7.369495 2 C s 73 -7.189052 3 C px
189 -6.471278 7 C px 45 -6.416142 2 C py
276 -5.402396 13 H s 131 -4.776901 5 C px
Vector 76 Occ=0.000000D+00 E= 5.443473D-01
MO Center= 2.9D-01, -2.0D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.992716 7 C s 159 -18.929382 6 C s
101 18.668258 4 C s 189 12.215672 7 C px
73 -9.433357 3 C px 72 -8.988874 3 C s
45 -7.402309 2 C py 160 7.249395 6 C px
217 -5.276179 8 O s 131 4.920533 5 C px
Vector 77 Occ=0.000000D+00 E= 5.576389D-01
MO Center= 2.6D-01, 2.0D-01, 2.1D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.529827 7 C s 43 -36.003995 2 C s
130 -27.397242 5 C s 101 15.827764 4 C s
159 14.348090 6 C s 72 -10.651942 3 C s
102 -10.041038 4 C px 132 10.032050 5 C py
44 -9.271492 2 C px 161 9.149747 6 C py
Vector 78 Occ=0.000000D+00 E= 5.684839D-01
MO Center= -1.7D-01, -6.7D-01, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.538254 2 C s 159 -34.557623 6 C s
189 15.804969 7 C px 188 -11.936558 7 C s
190 -10.785916 7 C py 45 -7.511474 2 C py
130 6.840039 5 C s 101 -6.173498 4 C s
14 -5.689729 1 O s 102 5.676970 4 C px
Vector 79 Occ=0.000000D+00 E= 5.945893D-01
MO Center= -2.0D-01, -1.8D-01, 2.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.071741 3 C s 14 -5.702537 1 O s
159 -4.760324 6 C s 217 4.778121 8 O s
39 4.615638 2 C s 43 4.536968 2 C s
131 4.372385 5 C px 103 -4.265984 4 C py
74 4.015392 3 C py 188 -3.843453 7 C s
Vector 80 Occ=0.000000D+00 E= 5.998521D-01
MO Center= 5.7D-01, 2.3D-01, -8.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.550239 4 C s 43 -13.578872 2 C s
155 7.653913 6 C s 130 -7.478086 5 C s
188 6.806950 7 C s 68 -6.382918 3 C s
184 5.810050 7 C s 159 -5.241682 6 C s
217 -4.887850 8 O s 72 4.489499 3 C s
Vector 81 Occ=0.000000D+00 E= 6.101246D-01
MO Center= 3.9D-01, 2.6D-01, -1.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.728527 2 C s 130 8.855955 5 C s
72 -8.412215 3 C s 184 7.793793 7 C s
159 -7.578839 6 C s 68 6.950948 3 C s
14 -6.194721 1 O s 189 6.118777 7 C px
39 5.930138 2 C s 160 4.904803 6 C px
Vector 82 Occ=0.000000D+00 E= 6.315781D-01
MO Center= 9.7D-01, 6.0D-01, -7.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.512164 2 C s 72 6.655526 3 C s
101 -6.354731 4 C s 159 -6.201801 6 C s
130 -4.697269 5 C s 160 4.555619 6 C px
102 4.423646 4 C px 131 -4.150467 5 C px
74 3.802687 3 C py 190 -3.714144 7 C py
Vector 83 Occ=0.000000D+00 E= 6.412144D-01
MO Center= 9.9D-01, 8.0D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.510046 3 C s 101 -2.884594 4 C s
43 2.372043 2 C s 188 -2.043635 7 C s
159 1.797445 6 C s 68 -1.587526 3 C s
102 1.559078 4 C px 73 1.293221 3 C px
39 1.246875 2 C s 74 1.214504 3 C py
Vector 84 Occ=0.000000D+00 E= 6.486921D-01
MO Center= -4.4D-01, 7.3D-01, 7.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.137291 3 C s 188 -14.095196 7 C s
159 13.734182 6 C s 160 -9.359978 6 C px
101 -9.141741 4 C s 189 -8.215730 7 C px
132 -6.988283 5 C py 73 6.824386 3 C px
102 6.561059 4 C px 97 6.268335 4 C s
Vector 85 Occ=0.000000D+00 E= 6.737399D-01
MO Center= 3.9D-01, 6.2D-01, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.613268 5 C s 97 10.480196 4 C s
159 -8.904112 6 C s 68 -8.814467 3 C s
101 5.877460 4 C s 73 -5.770739 3 C px
103 -5.788296 4 C py 155 5.767928 6 C s
74 5.194323 3 C py 246 -4.885906 10 H s
Vector 86 Occ=0.000000D+00 E= 6.840307D-01
MO Center= 3.1D-01, 8.6D-01, 6.4D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.829328 6 C s 43 8.767976 2 C s
189 5.740239 7 C px 126 -4.155641 5 C s
160 3.722321 6 C px 155 3.325194 6 C s
188 3.283914 7 C s 72 -3.264120 3 C s
161 2.732601 6 C py 190 -2.657261 7 C py
Vector 87 Occ=0.000000D+00 E= 6.938318D-01
MO Center= 7.0D-01, 2.8D-01, -1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.046906 2 C s 159 -10.329470 6 C s
189 5.785114 7 C px 130 -5.454287 5 C s
101 -4.797977 4 C s 126 -4.058897 5 C s
184 -3.922222 7 C s 103 -3.755654 4 C py
160 3.685437 6 C px 190 -3.691791 7 C py
Vector 88 Occ=0.000000D+00 E= 6.980953D-01
MO Center= 3.5D-01, 2.0D-01, 1.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.081416 2 C s 159 -15.617180 6 C s
189 10.414657 7 C px 101 -8.720810 4 C s
130 -8.315335 5 C s 160 8.090194 6 C px
126 -6.415482 5 C s 190 -6.327404 7 C py
161 5.802009 6 C py 188 5.446127 7 C s
Vector 89 Occ=0.000000D+00 E= 7.202323D-01
MO Center= 6.0D-01, 3.2D-01, -3.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.777943 6 C s 188 8.033591 7 C s
43 -6.501302 2 C s 101 -6.296822 4 C s
132 6.150651 5 C py 68 -5.431139 3 C s
39 4.890612 2 C s 130 -4.888408 5 C s
155 -4.846953 6 C s 45 4.575086 2 C py
Vector 90 Occ=0.000000D+00 E= 7.288734D-01
MO Center= 4.0D-01, 7.2D-01, -1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.641126 6 C s 101 18.712765 4 C s
132 -14.640565 5 C py 72 13.256042 3 C s
160 -8.807835 6 C px 188 -8.068490 7 C s
102 7.969615 4 C px 103 -7.068680 4 C py
68 6.838917 3 C s 45 -6.316687 2 C py
Vector 91 Occ=0.000000D+00 E= 7.317871D-01
MO Center= 1.5D-01, 4.1D-01, -1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.991504 3 C s 159 23.064499 6 C s
130 -17.040087 5 C s 101 -15.591804 4 C s
73 13.855385 3 C px 102 12.246452 4 C px
188 -9.637896 7 C s 45 9.252016 2 C py
160 -8.977571 6 C px 189 -9.009168 7 C px
Vector 92 Occ=0.000000D+00 E= 7.485940D-01
MO Center= 2.0D-01, 2.0D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.420762 7 C s 43 28.066549 2 C s
130 26.246237 5 C s 101 -21.867114 4 C s
39 -13.706952 2 C s 44 9.953843 2 C px
103 8.358962 4 C py 155 7.613891 6 C s
126 -7.501997 5 C s 131 -7.528498 5 C px
Vector 93 Occ=0.000000D+00 E= 7.701312D-01
MO Center= 1.1D-01, 3.8D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.979599 7 C s 130 -6.168990 5 C s
159 -3.707720 6 C s 101 3.435422 4 C s
189 2.969911 7 C px 97 -2.307852 4 C s
103 -2.105572 4 C py 68 1.964689 3 C s
160 1.959173 6 C px 75 -1.758523 3 C pz
Vector 94 Occ=0.000000D+00 E= 7.749703D-01
MO Center= 7.0D-01, 3.4D-01, 7.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.473434 7 C s 130 -14.009542 5 C s
43 -6.392737 2 C s 101 5.496780 4 C s
160 5.493993 6 C px 189 5.432429 7 C px
44 -4.872810 2 C px 132 4.364584 5 C py
103 -4.065287 4 C py 161 3.494476 6 C py
Vector 95 Occ=0.000000D+00 E= 7.826276D-01
MO Center= 9.5D-01, 3.8D-01, -3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.435345 5 C s 188 -20.942241 7 C s
159 13.100827 6 C s 97 11.535480 4 C s
189 -9.868012 7 C px 160 -8.608250 6 C px
101 -8.470906 4 C s 103 7.675183 4 C py
126 -7.192356 5 C s 39 6.535780 2 C s
Vector 96 Occ=0.000000D+00 E= 7.854764D-01
MO Center= 6.1D-01, 3.8D-01, 1.4D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.724540 6 C s 97 6.550479 4 C s
130 5.920168 5 C s 101 -5.592927 4 C s
126 -5.439522 5 C s 102 -3.704248 4 C px
155 3.299279 6 C s 131 3.273198 5 C px
127 3.176820 5 C px 188 -3.126696 7 C s
Vector 97 Occ=0.000000D+00 E= 7.992339D-01
MO Center= 7.0D-01, 8.7D-01, -1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.567644 2 C s 188 -26.241205 7 C s
130 21.486235 5 C s 101 -19.086661 4 C s
97 13.661310 4 C s 131 -12.335726 5 C px
39 -9.666335 2 C s 184 9.691087 7 C s
74 9.227435 3 C py 126 -9.179060 5 C s
Vector 98 Occ=0.000000D+00 E= 8.080433D-01
MO Center= 1.0D+00, 8.7D-01, -5.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.062970 4 C px 188 -11.366243 7 C s
39 11.001479 2 C s 72 10.975776 3 C s
132 -9.906566 5 C py 43 8.351405 2 C s
160 -7.197114 6 C px 126 6.618829 5 C s
255 -6.240147 11 H s 103 6.107137 4 C py
Vector 99 Occ=0.000000D+00 E= 8.144371D-01
MO Center= 1.2D+00, 6.7D-01, -3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.153391 6 C s 130 25.846111 5 C s
72 -21.133257 3 C s 43 18.967823 2 C s
73 -16.029452 3 C px 131 -14.232993 5 C px
126 -13.940988 5 C s 45 -12.020987 2 C py
68 12.061079 3 C s 155 11.281306 6 C s
Vector 100 Occ=0.000000D+00 E= 8.187775D-01
MO Center= 4.5D-01, -1.3D-01, 9.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.186996 6 C s 72 11.688618 3 C s
160 -9.108469 6 C px 101 -8.478785 4 C s
73 8.057190 3 C px 188 -7.048720 7 C s
39 -6.245929 2 C s 102 6.090733 4 C px
43 -5.850512 2 C s 189 -5.677585 7 C px
Vector 101 Occ=0.000000D+00 E= 8.267444D-01
MO Center= 7.8D-01, 1.4D-01, -2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.120713 2 C s 159 -14.117453 6 C s
160 13.848653 6 C px 101 -11.910316 4 C s
68 -10.329772 3 C s 184 -8.809404 7 C s
39 7.861864 2 C s 189 7.191322 7 C px
132 7.013628 5 C py 44 6.727351 2 C px
Vector 102 Occ=0.000000D+00 E= 8.307795D-01
MO Center= 1.8D-01, -3.9D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.643413 7 C s 101 13.802584 4 C s
159 -9.904116 6 C s 126 6.820010 5 C s
188 6.730861 7 C s 39 -6.293325 2 C s
97 -6.141543 4 C s 103 -5.994086 4 C py
161 -5.767690 6 C py 217 -5.485663 8 O s
Vector 103 Occ=0.000000D+00 E= 8.582361D-01
MO Center= 4.3D-01, 2.7D-01, 3.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.198883 7 C s 155 -4.795140 6 C s
130 4.174195 5 C s 188 -2.794810 7 C s
185 2.369411 7 C px 72 -2.135429 3 C s
156 1.814028 6 C px 102 -1.785161 4 C px
43 -1.634583 2 C s 161 -1.487618 6 C py
Vector 104 Occ=0.000000D+00 E= 8.693027D-01
MO Center= 7.0D-01, 6.2D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.040237 7 C s 155 -5.296727 6 C s
72 -3.901832 3 C s 132 3.637259 5 C py
184 3.090340 7 C s 102 -2.780417 4 C px
160 2.761921 6 C px 97 2.625059 4 C s
189 2.627730 7 C px 130 -2.480665 5 C s
Vector 105 Occ=0.000000D+00 E= 8.796593D-01
MO Center= 4.6D-01, 1.5D-02, -4.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.081015 7 C s 72 -10.575572 3 C s
130 -10.123725 5 C s 68 9.693476 3 C s
43 -9.466360 2 C s 132 9.111751 5 C py
102 -7.820640 4 C px 160 7.480214 6 C px
184 -7.110574 7 C s 101 6.666912 4 C s
Vector 106 Occ=0.000000D+00 E= 8.968710D-01
MO Center= 4.2D-01, 2.1D-01, -7.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.662663 7 C s 155 -8.454720 6 C s
72 -7.276396 3 C s 39 5.859799 2 C s
132 5.686955 5 C py 160 4.611606 6 C px
102 -4.564302 4 C px 189 4.174548 7 C px
185 3.327131 7 C px 161 3.073433 6 C py
Vector 107 Occ=0.000000D+00 E= 9.262980D-01
MO Center= -3.3D-01, 3.4D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.638358 7 C s 130 -7.991040 5 C s
155 -7.621491 6 C s 39 5.517908 2 C s
132 4.326329 5 C py 160 4.151322 6 C px
161 4.100076 6 C py 40 3.481217 2 C px
72 -3.303676 3 C s 68 -3.026232 3 C s
Vector 108 Occ=0.000000D+00 E= 9.364927D-01
MO Center= 9.2D-01, 2.8D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.547427 4 C s 155 9.481050 6 C s
159 -9.512897 6 C s 126 -9.244466 5 C s
39 9.163221 2 C s 72 9.039630 3 C s
68 -8.650577 3 C s 103 -8.548255 4 C py
130 -8.311600 5 C s 184 -7.204995 7 C s
Vector 109 Occ=0.000000D+00 E= 9.509777D-01
MO Center= 6.4D-01, 5.5D-01, -5.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.333781 2 C s 72 -9.009690 3 C s
184 -8.605916 7 C s 159 8.405606 6 C s
101 -7.998152 4 C s 132 7.453660 5 C py
68 -7.115724 3 C s 41 7.020595 2 C py
128 -6.869568 5 C py 97 6.694756 4 C s
Vector 110 Occ=0.000000D+00 E= 9.572182D-01
MO Center= 2.9D-01, 1.3D-01, 1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.211750 4 C s 97 -4.192012 4 C s
159 -3.916217 6 C s 68 3.748577 3 C s
126 2.954038 5 C s 132 -2.848231 5 C py
72 2.824992 3 C s 41 -2.631211 2 C py
130 -2.567875 5 C s 39 -2.482578 2 C s
Vector 111 Occ=0.000000D+00 E= 9.970241D-01
MO Center= -9.0D-02, 7.2D-02, 1.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.742100 4 C s 159 -6.361521 6 C s
43 -4.032386 2 C s 68 4.046085 3 C s
161 -3.791168 6 C py 41 -3.442547 2 C py
45 -3.350585 2 C py 155 3.256161 6 C s
132 -2.863500 5 C py 186 -2.863684 7 C py
Vector 112 Occ=0.000000D+00 E= 1.012532D+00
MO Center= 7.7D-02, 4.2D-01, 2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.424746 4 C s 159 -14.514746 6 C s
39 11.155988 2 C s 73 -9.849149 3 C px
184 9.524600 7 C s 72 -9.425611 3 C s
130 8.351954 5 C s 45 -6.525024 2 C py
102 -6.143010 4 C px 41 5.465987 2 C py
Vector 113 Occ=0.000000D+00 E= 1.039990D+00
MO Center= 1.8D-01, 3.4D-01, -5.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.446111 4 C s 68 -2.797688 3 C s
43 -2.753386 2 C s 41 2.161076 2 C py
39 1.939494 2 C s 184 1.877607 7 C s
71 -1.505027 3 C pz 70 1.445381 3 C py
42 1.391767 2 C pz 187 -1.385007 7 C pz
Vector 114 Occ=0.000000D+00 E= 1.069267D+00
MO Center= -4.8D-01, 5.5D-01, 3.9D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.957509 2 C s 188 8.579875 7 C s
39 7.913798 2 C s 189 7.424062 7 C px
160 6.334234 6 C px 72 -5.914130 3 C s
159 -5.475556 6 C s 69 -5.303792 3 C px
14 -5.205266 1 O s 161 5.155054 6 C py
Vector 115 Occ=0.000000D+00 E= 1.093273D+00
MO Center= -9.3D-02, -4.5D-01, 6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -14.059547 5 C s 43 -13.381494 2 C s
185 -13.340650 7 C px 41 13.127895 2 C py
188 12.575458 7 C s 159 9.932862 6 C s
68 -8.364717 3 C s 155 7.946678 6 C s
39 -6.539740 2 C s 156 -5.972182 6 C px
Vector 116 Occ=0.000000D+00 E= 1.112510D+00
MO Center= 1.9D-01, 8.6D-02, -1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.961214 4 C s 43 -8.392323 2 C s
186 -7.547252 7 C py 188 6.421119 7 C s
130 -5.964368 5 C s 217 -5.954230 8 O s
157 4.824559 6 C py 99 4.482967 4 C py
97 -3.608937 4 C s 155 3.509534 6 C s
Vector 117 Occ=0.000000D+00 E= 1.128718D+00
MO Center= -8.2D-02, 2.3D-01, -1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.899146 2 C s 101 -10.801418 4 C s
40 -9.130820 2 C px 68 8.959312 3 C s
14 -8.767208 1 O s 130 8.161629 5 C s
126 -5.536566 5 C s 103 5.393531 4 C py
72 -5.294127 3 C s 157 5.166626 6 C py
Vector 118 Occ=0.000000D+00 E= 1.147211D+00
MO Center= 8.4D-01, 5.9D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 4.462082 7 C py 101 -3.893274 4 C s
130 3.726474 5 C s 188 -3.702394 7 C s
97 3.602290 4 C s 39 -3.564225 2 C s
184 3.572275 7 C s 43 2.504493 2 C s
41 2.410456 2 C py 159 1.998666 6 C s
Vector 119 Occ=0.000000D+00 E= 1.170080D+00
MO Center= 4.5D-01, 2.4D-01, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.637906 4 C s 39 5.470377 2 C s
186 -5.078703 7 C py 101 4.334291 4 C s
41 -4.146478 2 C py 184 -4.081285 7 C s
159 -3.810713 6 C s 68 3.189582 3 C s
155 -2.494633 6 C s 99 2.316856 4 C py
Vector 120 Occ=0.000000D+00 E= 1.186224D+00
MO Center= 9.5D-01, 2.1D-01, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.313728 2 C s 101 3.161557 4 C s
159 -1.808531 6 C s 186 -1.654110 7 C py
73 -1.519571 3 C px 72 -1.445591 3 C s
43 -1.366029 2 C s 40 1.336047 2 C px
156 1.341507 6 C px 188 1.328862 7 C s
Vector 121 Occ=0.000000D+00 E= 1.196900D+00
MO Center= 4.4D-01, 7.2D-01, -7.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.632691 7 C s 72 -4.109614 3 C s
101 3.598404 4 C s 126 3.430947 5 C s
10 3.300178 1 O s 184 3.128810 7 C s
43 -2.683087 2 C s 102 -2.646446 4 C px
73 -2.553719 3 C px 132 2.259921 5 C py
Vector 122 Occ=0.000000D+00 E= 1.215191D+00
MO Center= 1.7D-01, 4.1D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.914638 7 C s 184 4.705953 7 C s
72 -4.302500 3 C s 10 4.215244 1 O s
130 -4.015009 5 C s 14 -3.691704 1 O s
43 -3.668675 2 C s 101 3.429679 4 C s
132 3.427636 5 C py 44 -3.240457 2 C px
Vector 123 Occ=0.000000D+00 E= 1.236897D+00
MO Center= -1.9D+00, -3.3D-02, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.836007 4 C s 126 -8.388333 5 C s
14 8.089050 1 O s 155 8.116066 6 C s
68 -7.234670 3 C s 44 6.673988 2 C px
72 -5.551000 3 C s 130 5.325042 5 C s
184 -5.052208 7 C s 159 4.800577 6 C s
Vector 124 Occ=0.000000D+00 E= 1.257430D+00
MO Center= 1.4D-01, -8.4D-02, -6.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.945099 7 C s 43 -7.883828 2 C s
97 7.633354 4 C s 155 6.170231 6 C s
159 5.857734 6 C s 72 -5.633270 3 C s
68 -4.967062 3 C s 132 4.759263 5 C py
126 -3.946236 5 C s 102 -3.925318 4 C px
Vector 125 Occ=0.000000D+00 E= 1.270706D+00
MO Center= 4.3D-01, 4.7D-01, -1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.387163 3 C s 97 -10.798275 4 C s
43 9.076938 2 C s 188 -7.867227 7 C s
130 6.575078 5 C s 126 5.338877 5 C s
101 -4.403069 4 C s 98 4.113551 4 C px
39 -4.049493 2 C s 41 -3.839197 2 C py
Vector 126 Occ=0.000000D+00 E= 1.275644D+00
MO Center= -8.4D-01, -1.0D+00, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.017998 6 C s 126 -16.283067 5 C s
39 14.830989 2 C s 97 14.644297 4 C s
68 -14.183996 3 C s 184 -13.618730 7 C s
40 8.365093 2 C px 186 -8.093204 7 C py
127 6.716755 5 C px 99 -6.648568 4 C py
Vector 127 Occ=0.000000D+00 E= 1.280621D+00
MO Center= -2.7D-01, 5.9D-04, 9.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.898546 3 C s 39 -23.951382 2 C s
97 -23.626615 4 C s 126 23.526009 5 C s
155 -22.479638 6 C s 184 18.488509 7 C s
127 -11.813161 5 C px 40 -11.127456 2 C px
70 -10.479231 3 C py 99 9.680806 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295730D+00
MO Center= -5.1D-02, 4.8D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.039941 2 C s 43 -11.167936 2 C s
184 -10.773021 7 C s 188 10.093046 7 C s
101 8.941957 4 C s 155 8.327298 6 C s
130 -7.230172 5 C s 97 6.450491 4 C s
68 -6.254901 3 C s 10 -6.214616 1 O s
Vector 129 Occ=0.000000D+00 E= 1.306476D+00
MO Center= 2.2D-01, -9.7D-02, 1.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.382571 5 C s 184 22.722468 7 C s
97 -21.144169 4 C s 155 -21.068372 6 C s
39 -16.953444 2 C s 68 16.077125 3 C s
127 -10.819183 5 C px 99 10.335977 4 C py
157 -10.078966 6 C py 130 10.028737 5 C s
Vector 130 Occ=0.000000D+00 E= 1.334990D+00
MO Center= -5.9D-01, 2.7D-01, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.872751 3 C s 188 11.684180 7 C s
39 -8.898937 2 C s 126 8.606250 5 C s
72 -7.960525 3 C s 97 -7.912259 4 C s
155 -7.715563 6 C s 160 7.506328 6 C px
132 6.743378 5 C py 70 -6.686837 3 C py
Vector 131 Occ=0.000000D+00 E= 1.347554D+00
MO Center= -4.3D-01, 3.0D-01, 8.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.576288 3 C s 155 -8.947879 6 C s
184 7.473719 7 C s 40 -7.180845 2 C px
10 -5.321330 1 O s 70 -5.185929 3 C py
185 4.686875 7 C px 64 -4.310445 3 C s
44 -4.101892 2 C px 156 4.033885 6 C px
Vector 132 Occ=0.000000D+00 E= 1.358473D+00
MO Center= -7.0D-01, -1.5D+00, 7.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.129625 3 C s 155 -2.951714 6 C s
191 2.766665 7 C pz 46 -2.232053 2 C pz
101 -2.203564 4 C s 43 2.169588 2 C s
216 1.998554 8 O pz 189 1.929927 7 C px
14 -1.884105 1 O s 70 -1.789262 3 C py
Vector 133 Occ=0.000000D+00 E= 1.377495D+00
MO Center= 4.8D-02, 4.1D-01, -3.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.893038 4 C s 184 -11.128416 7 C s
43 9.368274 2 C s 101 -8.074685 4 C s
10 7.070035 1 O s 69 -6.216943 3 C px
40 5.749157 2 C px 39 -5.598210 2 C s
155 -4.718368 6 C s 68 -4.602513 3 C s
Vector 134 Occ=0.000000D+00 E= 1.381968D+00
MO Center= 6.3D-01, 1.7D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.179165 5 C s 43 15.991117 2 C s
159 -11.828804 6 C s 39 -9.459588 2 C s
160 4.518464 6 C px 127 -4.360794 5 C px
101 -4.299735 4 C s 189 4.183263 7 C px
130 -4.050616 5 C s 99 3.965303 4 C py
Vector 135 Occ=0.000000D+00 E= 1.402744D+00
MO Center= 5.3D-01, 1.0D-01, -4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.580961 6 C s 155 -1.950312 6 C s
101 -1.933660 4 C s 43 -1.625870 2 C s
113 1.590800 4 C dxz 173 1.429781 6 C dyz
200 1.389620 7 C dxz 171 1.361645 6 C dxz
39 -1.265911 2 C s 84 1.204718 3 C dxz
Vector 136 Occ=0.000000D+00 E= 1.420344D+00
MO Center= 2.2D-01, 1.5D-01, 4.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.691459 6 C s 126 5.850273 5 C s
39 -5.109153 2 C s 155 -5.067870 6 C s
68 4.516534 3 C s 130 -4.472167 5 C s
101 -4.238607 4 C s 188 3.510732 7 C s
43 -2.649454 2 C s 186 2.650306 7 C py
Vector 137 Occ=0.000000D+00 E= 1.427584D+00
MO Center= 2.5D-01, 3.0D-03, -8.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.106615 4 C s 101 -8.091647 4 C s
159 7.632478 6 C s 130 -6.819346 5 C s
126 5.000166 5 C s 155 -4.416228 6 C s
128 -4.159174 5 C py 184 4.159943 7 C s
10 -4.045040 1 O s 40 -3.895489 2 C px
Vector 138 Occ=0.000000D+00 E= 1.433588D+00
MO Center= -5.4D-01, -1.5D+00, 3.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.698415 6 C s 43 22.082505 2 C s
189 12.403201 7 C px 160 6.070774 6 C px
190 -5.656667 7 C py 45 -5.410254 2 C py
39 -4.966639 2 C s 97 -4.497224 4 C s
126 3.960810 5 C s 72 -3.010609 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440545D+00
MO Center= 1.0D+00, -1.5D-02, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.129206 5 C s 43 14.717539 2 C s
155 13.736271 6 C s 97 12.902497 4 C s
72 -10.845213 3 C s 159 -10.135484 6 C s
130 9.459049 5 C s 68 -7.115507 3 C s
99 -6.520601 4 C py 160 6.536574 6 C px
Vector 140 Occ=0.000000D+00 E= 1.458155D+00
MO Center= 1.5D-01, 1.3D-01, -1.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.594446 6 C s 68 2.460682 3 C s
188 2.272104 7 C s 130 -2.202992 5 C s
39 -1.629226 2 C s 159 1.620721 6 C s
142 -1.533635 5 C dxz 43 -1.447267 2 C s
126 1.395157 5 C s 202 -1.321570 7 C dyz
Vector 141 Occ=0.000000D+00 E= 1.473323D+00
MO Center= 7.6D-01, 7.9D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.219302 4 C s 68 -10.320506 3 C s
39 9.801579 2 C s 184 -8.438614 7 C s
40 5.672725 2 C px 186 -5.064671 7 C py
69 -3.616008 3 C px 101 -3.587450 4 C s
70 3.217009 3 C py 74 3.155722 3 C py
Vector 142 Occ=0.000000D+00 E= 1.496860D+00
MO Center= 5.9D-01, 5.8D-01, -4.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.566852 4 C s 126 -19.106730 5 C s
155 18.281751 6 C s 68 -16.925252 3 C s
188 -15.769917 7 C s 69 -14.420714 3 C px
72 13.956538 3 C s 98 -13.860042 4 C px
43 13.583548 2 C s 159 -11.099791 6 C s
Vector 143 Occ=0.000000D+00 E= 1.499876D+00
MO Center= 9.3D-01, 7.3D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.384031 7 C s 68 -6.495359 3 C s
41 6.084705 2 C py 97 -5.997977 4 C s
156 5.862623 6 C px 128 5.008628 5 C py
188 -4.946392 7 C s 186 4.048675 7 C py
69 3.127363 3 C px 126 -2.784434 5 C s
Vector 144 Occ=0.000000D+00 E= 1.514177D+00
MO Center= 8.3D-01, 3.9D-01, -9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.161786 2 C s 188 5.897941 7 C s
43 -5.188955 2 C s 72 -4.540245 3 C s
101 3.881807 4 C s 98 3.840726 4 C px
69 3.552278 3 C px 184 -3.439250 7 C s
70 3.132508 3 C py 128 -2.757113 5 C py
Vector 145 Occ=0.000000D+00 E= 1.518992D+00
MO Center= 7.1D-01, -2.1D-01, -2.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.763394 7 C s 155 15.456310 6 C s
126 -13.345083 5 C s 186 -10.238320 7 C py
159 -9.796027 6 C s 39 9.322521 2 C s
68 8.119103 3 C s 41 -7.806285 2 C py
157 6.934461 6 C py 188 5.923064 7 C s
Vector 146 Occ=0.000000D+00 E= 1.538356D+00
MO Center= 9.0D-01, 4.9D-01, -9.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -18.734479 4 C s 68 18.551665 3 C s
126 17.486971 5 C s 39 -12.641040 2 C s
99 10.142394 4 C py 40 -8.533352 2 C px
70 -8.253814 3 C py 213 6.755611 8 O s
186 6.302960 7 C py 127 -6.151181 5 C px
Vector 147 Occ=0.000000D+00 E= 1.546709D+00
MO Center= 1.2D-02, 6.7D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.128102 6 C s 43 10.863813 2 C s
39 8.552244 2 C s 159 -6.500326 6 C s
185 5.787490 7 C px 72 5.351452 3 C s
156 5.096086 6 C px 102 4.991049 4 C px
74 4.537411 3 C py 131 -4.435409 5 C px
Vector 148 Occ=0.000000D+00 E= 1.575467D+00
MO Center= 3.7D-01, 6.3D-02, -5.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.404759 2 C s 188 15.184453 7 C s
160 10.224476 6 C px 68 -10.103166 3 C s
130 -7.735351 5 C s 189 6.876189 7 C px
10 6.387080 1 O s 72 -6.369377 3 C s
159 -6.400775 6 C s 40 6.240701 2 C px
Vector 149 Occ=0.000000D+00 E= 1.596160D+00
MO Center= -7.9D-01, 8.5D-01, 5.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.451249 6 C s 130 -8.479570 5 C s
41 -7.148701 2 C py 73 5.718133 3 C px
186 -5.738012 7 C py 97 -5.654214 4 C s
70 -4.601590 3 C py 72 4.522539 3 C s
184 -4.393776 7 C s 101 -4.285098 4 C s
Vector 150 Occ=0.000000D+00 E= 1.608634D+00
MO Center= 9.2D-01, -1.2D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.924857 2 C s 186 -14.192755 7 C py
40 11.948620 2 C px 184 -11.130421 7 C s
213 -10.177603 8 O s 68 -9.838952 3 C s
43 -8.832413 2 C s 155 8.623172 6 C s
126 7.243263 5 C s 10 6.393008 1 O s
Vector 151 Occ=0.000000D+00 E= 1.636933D+00
MO Center= 4.4D-01, 3.0D-01, -4.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.927960 2 C s 68 -18.101747 3 C s
184 -16.778226 7 C s 43 -11.496995 2 C s
97 10.662928 4 C s 130 -10.272864 5 C s
155 10.286867 6 C s 188 10.058135 7 C s
131 7.225280 5 C px 101 5.350110 4 C s
Vector 152 Occ=0.000000D+00 E= 1.649115D+00
MO Center= 2.1D-02, 2.2D-01, 3.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.002054 2 C s 188 14.185594 7 C s
185 -13.996324 7 C px 155 12.314857 6 C s
184 -12.009288 7 C s 156 -11.016735 6 C px
130 -10.902504 5 C s 41 9.498112 2 C py
101 9.233438 4 C s 70 8.090830 3 C py
Vector 153 Occ=0.000000D+00 E= 1.659959D+00
MO Center= 3.5D-01, 1.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.852421 4 C s 68 -5.432471 3 C s
155 -5.178497 6 C s 39 4.992580 2 C s
126 4.538784 5 C s 72 4.078441 3 C s
101 -3.616104 4 C s 130 -3.538121 5 C s
41 3.357204 2 C py 159 3.249838 6 C s
Vector 154 Occ=0.000000D+00 E= 1.667705D+00
MO Center= 3.7D-01, 6.5D-01, -1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.775471 6 C s 155 -12.574931 6 C s
101 -11.585578 4 C s 184 9.293962 7 C s
97 8.989105 4 C s 68 -8.356179 3 C s
72 8.113513 3 C s 73 7.600332 3 C px
188 -7.383803 7 C s 45 6.734178 2 C py
Vector 155 Occ=0.000000D+00 E= 1.701052D+00
MO Center= 9.8D-01, 3.9D-01, -9.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.818443 5 C dxz 115 -2.425228 4 C dyz
173 1.992065 6 C dyz 86 1.550713 3 C dyz
184 1.391995 7 C s 133 1.293688 5 C pz
113 -1.267964 4 C dxz 162 -1.252046 6 C pz
75 1.198206 3 C pz 191 1.192796 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.710354D+00
MO Center= 7.0D-01, 2.8D-02, -8.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.202116 2 C s 130 17.238829 5 C s
188 -10.035714 7 C s 159 -9.488970 6 C s
72 -7.397644 3 C s 131 -7.234334 5 C px
184 6.869523 7 C s 68 6.650369 3 C s
45 -6.205390 2 C py 73 -5.718679 3 C px
Vector 157 Occ=0.000000D+00 E= 1.730786D+00
MO Center= 5.2D-01, -1.1D-01, -5.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 30.341567 6 C s 184 -30.147569 7 C s
68 -27.465955 3 C s 126 -26.907762 5 C s
39 26.430679 2 C s 97 22.885322 4 C s
101 -11.927353 4 C s 188 -11.609496 7 C s
185 -11.459013 7 C px 130 11.200086 5 C s
Vector 158 Occ=0.000000D+00 E= 1.816086D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.569296 6 C s 72 5.740744 3 C s
160 -5.195080 6 C px 43 -5.125124 2 C s
73 4.495200 3 C px 45 4.311920 2 C py
131 4.199452 5 C px 130 -3.507299 5 C s
189 -3.199887 7 C px 126 3.183890 5 C s
Vector 159 Occ=0.000000D+00 E= 1.845400D+00
MO Center= -1.8D-01, -1.7D-01, 2.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.951454 2 C s 184 -15.137997 7 C s
126 -10.838182 5 C s 186 -10.709088 7 C py
68 -10.651639 3 C s 97 10.633379 4 C s
155 8.697313 6 C s 188 -8.554729 7 C s
40 7.967026 2 C px 157 7.243571 6 C py
Vector 160 Occ=0.000000D+00 E= 1.896159D+00
MO Center= 8.2D-02, -7.0D-01, -7.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.894149 2 C s 68 -9.775023 3 C s
155 8.817382 6 C s 184 -5.488663 7 C s
213 -5.442129 8 O s 186 -5.396026 7 C py
126 -4.916478 5 C s 40 4.866304 2 C px
101 4.528725 4 C s 97 4.394930 4 C s
Vector 161 Occ=0.000000D+00 E= 1.933923D+00
MO Center= -5.8D-01, -4.9D-01, 8.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.529617 6 C s 43 -3.363314 2 C s
72 3.073125 3 C s 130 -2.344426 5 C s
83 2.325341 3 C dxy 73 2.193934 3 C px
45 1.856109 2 C py 160 -1.864347 6 C px
189 -1.704467 7 C px 172 1.669768 6 C dyy
Vector 162 Occ=0.000000D+00 E= 1.951619D+00
MO Center= -3.0D-01, -3.1D-01, 7.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.345756 6 C s 39 5.405518 2 C s
68 -5.069486 3 C s 159 -4.674660 6 C s
126 -4.096684 5 C s 184 -3.582865 7 C s
40 3.351001 2 C px 185 -3.139562 7 C px
186 -3.023823 7 C py 213 -3.021151 8 O s
Vector 163 Occ=0.000000D+00 E= 2.030282D+00
MO Center= -6.6D-01, -3.8D-01, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.412137 7 C s 68 -3.926242 3 C s
72 -3.688854 3 C s 132 3.382589 5 C py
130 -3.302501 5 C s 160 3.317187 6 C px
56 2.784858 2 C dyy 82 -2.757462 3 C dxx
97 2.689485 4 C s 161 2.639818 6 C py
Vector 164 Occ=0.000000D+00 E= 2.080266D+00
MO Center= -1.3D+00, -2.1D-01, 1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.337112 2 C s 26 1.702707 1 O dxz
68 1.671194 3 C s 188 -1.636244 7 C s
55 1.626616 2 C dxz 101 -1.434988 4 C s
97 -1.262702 4 C s 231 0.940850 8 O dyz
72 0.929452 3 C s 41 -0.871006 2 C py
Vector 165 Occ=0.000000D+00 E= 2.092501D+00
MO Center= 8.7D-01, 7.2D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.417092 6 C s 68 5.265574 3 C s
39 -4.771154 2 C s 98 4.724009 4 C px
186 4.550448 7 C py 184 4.364891 7 C s
128 -4.287798 5 C py 69 4.166688 3 C px
141 -3.956599 5 C dxy 112 3.756465 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.113391D+00
MO Center= -9.8D-01, -1.9D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.106097 2 C py 101 -2.912404 4 C s
130 -2.875514 5 C s 43 2.824804 2 C s
188 2.486565 7 C s 161 1.936676 6 C py
57 1.926430 2 C dyz 128 -1.780347 5 C py
185 -1.711786 7 C px 69 1.686759 3 C px
Vector 167 Occ=0.000000D+00 E= 2.150147D+00
MO Center= 1.0D+00, 1.1D+00, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.938843 4 C s 68 -6.896812 3 C s
112 -5.629434 4 C dxy 83 -5.350256 3 C dxy
141 -3.813689 5 C dxy 126 -3.693911 5 C s
69 -3.304406 3 C px 39 2.942690 2 C s
159 -2.830254 6 C s 40 2.769057 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164714D+00
MO Center= 1.5D+00, 1.1D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.382066 5 C s 155 -8.589707 6 C s
97 -8.176605 4 C s 68 5.416099 3 C s
143 5.442148 5 C dyy 130 5.129120 5 C s
157 -4.972240 6 C py 39 -4.575882 2 C s
127 -4.365936 5 C px 99 4.264948 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257531D+00
MO Center= -1.6D-01, -3.6D-01, 1.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.104622 4 C s 155 9.012495 6 C s
68 -8.747551 3 C s 43 -8.424111 2 C s
40 7.748905 2 C px 126 -7.703222 5 C s
97 6.940355 4 C s 188 6.682374 7 C s
186 -5.751967 7 C py 39 5.544540 2 C s
Vector 170 Occ=0.000000D+00 E= 2.363448D+00
MO Center= 8.7D-02, 4.2D-01, -4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.509077 11 H s 114 -7.339214 4 C dyy
244 -7.037941 10 H s 112 -6.587881 4 C dxy
83 -6.053087 3 C dxy 93 -5.946491 4 C s
97 5.818657 4 C s 85 5.400894 3 C dyy
64 4.497851 3 C s 68 -4.509311 3 C s
Vector 171 Occ=0.000000D+00 E= 2.370237D+00
MO Center= -5.5D-01, -6.4D-01, 1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.759013 11 H s 114 4.376322 4 C dyy
140 -4.261901 5 C dxx 93 3.800130 4 C s
264 3.638806 12 H s 112 3.551966 4 C dxy
130 -3.306986 5 C s 122 -3.237570 5 C s
126 3.177658 5 C s 97 -3.133628 4 C s
Vector 172 Occ=0.000000D+00 E= 2.392545D+00
MO Center= -3.8D-01, -6.6D-02, -3.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.567996 5 C dxx 264 -7.482043 12 H s
122 6.740740 5 C s 130 6.114410 5 C s
114 -5.587604 4 C dyy 254 5.546668 11 H s
172 -5.504831 6 C dyy 126 -5.376920 5 C s
93 -5.126185 4 C s 274 4.609113 13 H s
Vector 173 Occ=0.000000D+00 E= 2.487908D+00
MO Center= -1.1D+00, 1.5D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.470667 1 O s 101 -9.074884 4 C s
140 8.297953 5 C dxx 43 7.587368 2 C s
264 -7.352382 12 H s 234 -7.046069 9 H s
274 6.405584 13 H s 126 -5.736274 5 C s
172 -5.745784 6 C dyy 122 5.700617 5 C s
Vector 174 Occ=0.000000D+00 E= 2.535188D+00
MO Center= -8.4D-01, 1.3D-02, 7.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.597768 1 O s 126 5.937499 5 C s
140 -5.002668 5 C dxx 264 4.793276 12 H s
155 -3.954187 6 C s 254 -3.847787 11 H s
130 3.776200 5 C s 112 3.692726 4 C dxy
39 -3.333074 2 C s 72 -3.320147 3 C s
Vector 175 Occ=0.000000D+00 E= 2.640844D+00
MO Center= -7.7D-01, 4.4D-01, 7.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.743977 3 C s 83 11.393113 3 C dxy
97 -10.670858 4 C s 39 -10.039658 2 C s
126 10.026888 5 C s 130 -9.960361 5 C s
244 9.915342 10 H s 112 9.120374 4 C dxy
254 -8.481335 11 H s 155 -8.397294 6 C s
Vector 176 Occ=0.000000D+00 E= 2.700304D+00
MO Center= -5.4D-01, -1.1D-01, 4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.353679 6 C dxy 274 7.544009 13 H s
199 6.893814 7 C dxy 10 -6.789939 1 O s
126 -6.709342 5 C s 264 -6.144889 12 H s
140 6.075849 5 C dxx 155 5.790985 6 C s
172 -4.273522 6 C dyy 72 -3.842310 3 C s
Vector 177 Occ=0.000000D+00 E= 2.798783D+00
MO Center= 5.0D-01, 3.8D-01, -5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.167536 5 C s 10 0.754322 1 O s
170 -0.735636 6 C dxy 199 -0.668188 7 C dxy
67 0.629793 3 C pz 155 -0.624358 6 C s
188 -0.608444 7 C s 125 0.601298 5 C pz
38 0.593583 2 C pz 44 0.577570 2 C px
Vector 178 Occ=0.000000D+00 E= 2.809522D+00
MO Center= -9.4D-01, -9.2D-01, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.128294 2 C s 188 -6.731264 7 C s
155 6.483045 6 C s 159 -5.595063 6 C s
199 4.568984 7 C dxy 72 4.351849 3 C s
126 -4.229116 5 C s 170 4.181315 6 C dxy
68 -3.490256 3 C s 132 -3.298430 5 C py
Vector 179 Occ=0.000000D+00 E= 2.832187D+00
MO Center= -7.3D-01, -1.5D+00, 6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.000876 8 O s 186 6.972814 7 C py
39 -5.728496 2 C s 10 -5.200777 1 O s
215 5.055301 8 O py 40 -4.700999 2 C px
155 -4.503403 6 C s 180 -4.439062 7 C s
185 4.437985 7 C px 201 -4.192643 7 C dyy
Vector 180 Occ=0.000000D+00 E= 2.932183D+00
MO Center= -1.3D+00, 7.1D-02, 6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.313301 6 C s 101 -4.971813 4 C s
188 -4.860018 7 C s 189 -4.273343 7 C px
54 3.016654 2 C dxy 201 2.623672 7 C dyy
213 -2.359539 8 O s 44 2.183500 2 C px
130 2.183251 5 C s 68 -1.870350 3 C s
Vector 181 Occ=0.000000D+00 E= 2.978210D+00
MO Center= 1.0D+00, 5.8D-01, -9.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.025391 7 C s 101 1.688630 4 C s
159 -1.277913 6 C s 125 1.143349 5 C pz
189 1.130451 7 C px 68 0.998995 3 C s
44 -0.939980 2 C px 130 -0.919736 5 C s
67 -0.892804 3 C pz 121 -0.848445 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990653D+00
MO Center= 1.4D+00, 9.3D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.315351 5 C s 254 3.212856 11 H s
264 2.975009 12 H s 213 -2.845501 8 O s
101 2.812541 4 C s 184 2.617811 7 C s
244 2.388178 10 H s 188 -2.201144 7 C s
40 -2.185018 2 C px 10 -2.039746 1 O s
Vector 183 Occ=0.000000D+00 E= 2.994318D+00
MO Center= 1.1D+00, 7.4D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.119312 4 C s 96 1.219172 4 C pz
188 1.210954 7 C s 68 1.073246 3 C s
159 -1.037285 6 C s 92 -0.891678 4 C pz
244 0.878196 10 H s 10 -0.858619 1 O s
154 -0.855663 6 C pz 40 -0.834217 2 C px
Vector 184 Occ=0.000000D+00 E= 3.015623D+00
MO Center= 3.9D-02, 3.9D-02, -1.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.270961 2 C pz 154 -0.944675 6 C pz
34 -0.902042 2 C pz 150 0.702895 6 C pz
43 0.620619 2 C s 188 -0.558193 7 C s
67 -0.510309 3 C pz 84 0.466722 3 C dxz
200 0.428898 7 C dxz 183 0.417962 7 C pz
Vector 185 Occ=0.000000D+00 E= 3.078042D+00
MO Center= -1.8D-01, -3.1D-01, 2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.099175 4 C s 68 1.803673 3 C s
188 1.661481 7 C s 183 1.391405 7 C pz
159 -1.232501 6 C s 244 1.047100 10 H s
44 -1.032891 2 C px 130 -1.021593 5 C s
155 -0.971288 6 C s 43 -0.949026 2 C s
Vector 186 Occ=0.000000D+00 E= 3.133624D+00
MO Center= 1.0D+00, 4.7D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.888641 2 C s 186 -3.965030 7 C py
264 3.641848 12 H s 184 -3.621640 7 C s
244 -3.262655 10 H s 127 -2.996708 5 C px
130 2.931294 5 C s 274 2.894831 13 H s
254 -2.854295 11 H s 40 2.791750 2 C px
Vector 187 Occ=0.000000D+00 E= 3.160753D+00
MO Center= 2.7D-01, 2.2D-01, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.527305 2 C s 159 -6.519085 6 C s
189 4.040716 7 C px 160 3.341575 6 C px
155 2.903422 6 C s 190 -2.363626 7 C py
188 1.808199 7 C s 45 -1.752206 2 C py
186 -1.714523 7 C py 274 1.626829 13 H s
Vector 188 Occ=0.000000D+00 E= 3.200214D+00
MO Center= 1.1D+00, 4.8D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.883081 3 C s 155 5.714135 6 C s
70 -3.827329 3 C py 244 3.747040 10 H s
274 3.724219 13 H s 157 3.622923 6 C py
97 -2.905942 4 C s 39 -2.879986 2 C s
254 -2.813774 11 H s 127 2.762166 5 C px
Vector 189 Occ=0.000000D+00 E= 3.267373D+00
MO Center= 5.6D-01, 3.6D-01, -5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.509789 2 C s 159 -0.790971 6 C s
109 0.779792 4 C dyz 80 0.747357 3 C dyz
183 0.659694 7 C pz 39 0.613393 2 C s
165 0.611579 6 C dxz 136 0.569747 5 C dxz
57 0.528487 2 C dyz 101 -0.529945 4 C s
Vector 190 Occ=0.000000D+00 E= 3.270857D+00
MO Center= 6.6D-01, 4.2D-01, -6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.467301 2 C s 159 -1.310448 6 C s
39 1.216986 2 C s 14 -0.933882 1 O s
126 0.908984 5 C s 155 -0.897560 6 C s
189 0.839976 7 C px 107 -0.801008 4 C dxz
78 0.781714 3 C dxz 167 0.705933 6 C dyz
Vector 191 Occ=0.000000D+00 E= 3.297840D+00
MO Center= 6.5D-01, 3.6D-01, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.920930 5 C pz 38 0.881603 2 C pz
67 -0.878165 3 C pz 154 0.873129 6 C pz
96 0.839760 4 C pz 115 -0.804548 4 C dyz
202 -0.764035 7 C dyz 173 0.739965 6 C dyz
55 0.699397 2 C dxz 142 0.686537 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.330163D+00
MO Center= -3.7D-01, 7.4D-02, 4.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.914178 1 O s 43 4.560801 2 C s
159 -4.390671 6 C s 213 4.131784 8 O s
14 -2.768416 1 O s 68 -2.581074 3 C s
27 -1.693469 1 O dyy 130 1.688324 5 C s
29 -1.612222 1 O dzz 45 -1.613396 2 C py
Vector 193 Occ=0.000000D+00 E= 3.405033D+00
MO Center= 5.0D-01, 2.3D-01, -5.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.449491 4 C s 101 -1.860326 4 C s
184 1.716101 7 C s 10 -1.637972 1 O s
159 1.642015 6 C s 155 1.373617 6 C s
132 1.118779 5 C py 72 -1.062985 3 C s
39 1.030713 2 C s 130 -1.004626 5 C s
Vector 194 Occ=0.000000D+00 E= 3.422331D+00
MO Center= 1.8D-01, 1.7D-01, -1.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.014299 1 O s 213 4.774222 8 O s
43 4.103106 2 C s 126 3.604940 5 C s
159 -2.788568 6 C s 14 -2.260304 1 O s
157 -2.181791 6 C py 186 1.953584 7 C py
155 -1.896137 6 C s 189 1.810065 7 C px
Vector 195 Occ=0.000000D+00 E= 3.477305D+00
MO Center= 6.8D-01, 2.1D-01, -7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.204635 2 C s 68 -4.218983 3 C s
184 3.686366 7 C s 213 2.981660 8 O s
70 2.321031 3 C py 160 2.180052 6 C px
186 2.025819 7 C py 97 1.845566 4 C s
131 -1.666923 5 C px 157 -1.648289 6 C py
Vector 196 Occ=0.000000D+00 E= 3.482659D+00
MO Center= 7.9D-01, 4.5D-01, -7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.578188 3 C s 126 3.578964 5 C s
155 -3.096625 6 C s 39 -2.959947 2 C s
213 2.785373 8 O s 188 2.457071 7 C s
43 -2.105644 2 C s 130 -1.595239 5 C s
186 1.508806 7 C py 40 -1.434216 2 C px
Vector 197 Occ=0.000000D+00 E= 3.487026D+00
MO Center= 2.6D-02, -3.7D-01, 8.9D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.770604 8 O s 155 10.377190 6 C s
68 -8.780376 3 C s 39 8.532706 2 C s
126 -8.117824 5 C s 188 -7.915784 7 C s
43 7.775821 2 C s 186 -6.515597 7 C py
184 -6.367727 7 C s 40 5.013483 2 C px
Vector 198 Occ=0.000000D+00 E= 3.494489D+00
MO Center= 6.5D-01, 5.5D-01, -6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.414279 6 C s 213 -2.188127 8 O s
126 -2.066932 5 C s 39 1.856095 2 C s
68 -1.376842 3 C s 184 -1.285615 7 C s
186 -1.265378 7 C py 157 1.066070 6 C py
188 -1.063077 7 C s 115 -0.854592 4 C dyz
Vector 199 Occ=0.000000D+00 E= 3.501198D+00
MO Center= 1.1D-01, 1.4D-01, -1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.521443 1 O s 43 7.232090 2 C s
184 -6.814104 7 C s 97 6.468760 4 C s
213 -5.665765 8 O s 68 -5.527948 3 C s
40 5.214808 2 C px 155 4.889883 6 C s
159 -4.349432 6 C s 185 -3.515961 7 C px
Vector 200 Occ=0.000000D+00 E= 3.536417D+00
MO Center= 4.1D-01, -6.6D-02, -4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.859731 2 C s 126 -2.911490 5 C s
213 -1.627173 8 O s 159 1.415099 6 C s
155 -1.217785 6 C s 186 -1.150708 7 C py
68 1.128004 3 C s 43 -1.030887 2 C s
98 1.032574 4 C px 264 1.031230 12 H s
Vector 201 Occ=0.000000D+00 E= 3.560920D+00
MO Center= 1.6D-01, 3.2D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.478300 2 C s 126 -5.698572 5 C s
213 -5.440312 8 O s 10 4.945902 1 O s
40 4.486878 2 C px 97 4.331316 4 C s
184 -4.172472 7 C s 186 -3.997646 7 C py
70 3.553334 3 C py 43 3.262240 2 C s
Vector 202 Occ=0.000000D+00 E= 3.564326D+00
MO Center= 9.2D-01, 6.3D-01, -9.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.887542 6 C s 101 -2.917228 4 C s
155 -2.431901 6 C s 68 2.266251 3 C s
186 2.109357 7 C py 132 1.840955 5 C py
213 1.688995 8 O s 39 -1.663499 2 C s
40 -1.627445 2 C px 72 -1.626077 3 C s
Vector 203 Occ=0.000000D+00 E= 3.573919D+00
MO Center= 6.3D-01, 7.5D-01, -6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.223799 3 C s 130 4.481908 5 C s
103 4.308236 4 C py 101 -3.918848 4 C s
184 -3.174147 7 C s 41 -2.982548 2 C py
188 -2.947297 7 C s 70 -2.882117 3 C py
155 -2.790644 6 C s 99 2.727834 4 C py
Vector 204 Occ=0.000000D+00 E= 3.579410D+00
MO Center= 2.5D-01, 7.4D-02, -1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.536048 4 C s 43 2.103796 2 C s
101 -1.968704 4 C s 10 1.592408 1 O s
155 -1.423779 6 C s 39 1.307812 2 C s
70 1.176357 3 C py 69 -1.143550 3 C px
132 1.130527 5 C py 99 -1.109608 4 C py
Vector 205 Occ=0.000000D+00 E= 3.589265D+00
MO Center= 1.1D+00, -3.5D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.041829 2 C s 159 -5.437519 6 C s
155 -5.408147 6 C s 160 4.404349 6 C px
72 -3.914512 3 C s 130 3.844295 5 C s
126 3.670115 5 C s 157 -3.616243 6 C py
213 3.597717 8 O s 131 -3.502598 5 C px
Vector 206 Occ=0.000000D+00 E= 3.672269D+00
MO Center= 4.6D-01, 2.6D-01, -4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.947895 3 C s 213 -3.814216 8 O s
186 -3.652558 7 C py 40 3.375055 2 C px
68 -3.320434 3 C s 132 -3.313260 5 C py
188 -3.200492 7 C s 39 2.770462 2 C s
102 2.407951 4 C px 185 -2.369894 7 C px
Vector 207 Occ=0.000000D+00 E= 3.682917D+00
MO Center= 6.6D-01, 1.8D-01, -6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.361161 6 C s 43 -4.853777 2 C s
40 -3.104025 2 C px 45 2.606372 2 C py
101 -2.591182 4 C s 130 -2.570337 5 C s
127 2.291101 5 C px 189 -2.050810 7 C px
186 1.899050 7 C py 73 1.807026 3 C px
Vector 208 Occ=0.000000D+00 E= 3.706606D+00
MO Center= 1.2D-01, 2.9D-01, -2.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.460677 4 C s 126 -4.365344 5 C s
68 -4.057644 3 C s 184 -4.035191 7 C s
159 3.851083 6 C s 155 3.489915 6 C s
72 3.242232 3 C s 101 -2.974609 4 C s
130 -2.830517 5 C s 213 -2.420563 8 O s
Vector 209 Occ=0.000000D+00 E= 3.723153D+00
MO Center= 6.5D-01, -3.3D-02, -5.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.070221 4 C s 184 -1.485201 7 C s
68 -1.371133 3 C s 159 1.314541 6 C s
126 -1.299887 5 C s 101 -1.266409 4 C s
200 1.216998 7 C dxz 194 -1.155348 7 C dxz
155 1.071184 6 C s 130 -1.064047 5 C s
Vector 210 Occ=0.000000D+00 E= 3.740287D+00
MO Center= 8.2D-01, 3.8D-01, -8.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.109074 2 C dxz 173 -0.962480 6 C dyz
49 -0.926616 2 C dxz 142 -0.927714 5 C dxz
97 0.922789 4 C s 167 0.869644 6 C dyz
136 0.798748 5 C dxz 129 0.792592 5 C pz
115 0.673113 4 C dyz 84 -0.661066 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.751726D+00
MO Center= 2.9D-02, 1.4D-01, -1.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.127542 7 C s 97 -6.461488 4 C s
155 -4.807359 6 C s 126 4.669613 5 C s
101 4.098457 4 C s 68 4.050955 3 C s
274 -3.349791 13 H s 130 3.269765 5 C s
72 -3.248955 3 C s 186 2.680017 7 C py
Vector 212 Occ=0.000000D+00 E= 3.754112D+00
MO Center= 4.5D-01, 2.8D-01, -5.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -2.442467 10 H s 39 2.351706 2 C s
274 -2.026227 13 H s 83 -1.940452 3 C dxy
153 -1.499008 6 C py 101 1.427042 4 C s
66 1.391817 3 C py 151 1.381617 6 C s
64 1.329648 3 C s 85 1.232219 3 C dyy
Vector 213 Occ=0.000000D+00 E= 3.767454D+00
MO Center= 4.1D-01, 1.9D-01, -3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.332492 7 C s 97 -2.493465 4 C s
39 -2.474563 2 C s 68 2.339750 3 C s
101 1.800249 4 C s 10 1.773816 1 O s
186 1.679002 7 C py 130 1.654895 5 C s
264 1.575035 12 H s 72 -1.547960 3 C s
Vector 214 Occ=0.000000D+00 E= 3.802613D+00
MO Center= 4.4D-01, 4.6D-01, -4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.199524 5 C s 97 13.802244 4 C s
155 9.295940 6 C s 68 -7.703691 3 C s
99 -5.841697 4 C py 127 5.673561 5 C px
184 -5.390409 7 C s 39 4.756900 2 C s
157 4.251024 6 C py 69 -4.140742 3 C px
Vector 215 Occ=0.000000D+00 E= 3.860587D+00
MO Center= 5.5D-01, 3.4D-02, -6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.748450 6 C s 184 -7.602235 7 C s
39 5.744203 2 C s 185 -4.373000 7 C px
126 -4.238413 5 C s 254 4.076198 11 H s
130 -3.782104 5 C s 156 -3.551337 6 C px
68 -3.512303 3 C s 244 -3.220507 10 H s
Vector 216 Occ=0.000000D+00 E= 3.868446D+00
MO Center= 5.4D-01, 2.7D-01, -4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.742859 2 C dxz 202 -1.665131 7 C dyz
142 1.564042 5 C dxz 86 1.447417 3 C dyz
115 -1.443492 4 C dyz 173 1.351059 6 C dyz
155 1.091686 6 C s 129 -1.011096 5 C pz
71 -1.005482 3 C pz 158 1.000498 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.880992D+00
MO Center= 4.8D-01, 3.6D-01, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.286626 3 C s 39 -8.793681 2 C s
97 -8.302052 4 C s 126 5.361470 5 C s
188 -4.987679 7 C s 155 -4.468128 6 C s
184 4.160597 7 C s 130 3.859967 5 C s
122 -3.663034 5 C s 264 3.622549 12 H s
Vector 218 Occ=0.000000D+00 E= 3.892326D+00
MO Center= 2.8D-01, 5.6D-01, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.256501 5 C s 184 3.875344 7 C s
39 -3.684191 2 C s 186 3.427869 7 C py
40 -2.877966 2 C px 155 -2.802181 6 C s
97 -2.755479 4 C s 99 2.430242 4 C py
41 2.013333 2 C py 157 -1.918249 6 C py
Vector 219 Occ=0.000000D+00 E= 3.917791D+00
MO Center= 5.0D-01, 4.2D-01, -5.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.349739 3 C s 126 6.062606 5 C s
155 -5.698234 6 C s 97 -5.482581 4 C s
184 4.950695 7 C s 39 -4.891103 2 C s
188 4.359104 7 C s 70 -3.957654 3 C py
93 3.481090 4 C s 160 3.445222 6 C px
Vector 220 Occ=0.000000D+00 E= 3.927333D+00
MO Center= 3.6D-01, 3.1D-01, -3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.698756 7 C s 39 4.577452 2 C s
186 -3.402756 7 C py 68 -2.713047 3 C s
72 -2.600843 3 C s 112 -2.597103 4 C dxy
40 2.583403 2 C px 160 2.445550 6 C px
132 2.383831 5 C py 10 2.348427 1 O s
Vector 221 Occ=0.000000D+00 E= 3.984932D+00
MO Center= -1.7D+00, 8.4D-01, 3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.368613 2 C s 184 -5.983935 7 C s
155 5.550401 6 C s 68 -5.449533 3 C s
97 4.412063 4 C s 126 -4.185218 5 C s
40 3.631804 2 C px 186 -3.132403 7 C py
43 -2.615430 2 C s 101 2.593844 4 C s
Vector 222 Occ=0.000000D+00 E= 4.028075D+00
MO Center= 6.0D-01, 3.3D-01, -7.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -16.838838 7 C s 39 15.905475 2 C s
97 12.344800 4 C s 155 12.135714 6 C s
68 -12.069388 3 C s 126 -11.318276 5 C s
112 8.593284 4 C dxy 186 -7.307960 7 C py
170 -6.994495 6 C dxy 40 6.882558 2 C px
Vector 223 Occ=0.000000D+00 E= 4.055957D+00
MO Center= 4.7D-01, 3.3D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.638406 7 C s 72 5.360580 3 C s
132 -4.369082 5 C py 159 -4.313104 6 C s
43 3.783972 2 C s 54 -3.708010 2 C dxy
102 3.661431 4 C px 141 -3.278702 5 C dxy
128 2.703271 5 C py 185 2.573518 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097303D+00
MO Center= 1.2D+00, 1.3D+00, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.649544 6 C s 249 -0.651931 10 H pz
269 -0.610863 12 H pz 259 -0.584587 11 H pz
252 0.516764 10 H pz 85 -0.512740 3 C dyy
114 0.499254 4 C dyy 244 0.495471 10 H s
86 -0.478070 3 C dyz 272 0.474703 12 H pz
Vector 225 Occ=0.000000D+00 E= 4.137974D+00
MO Center= 9.3D-01, 1.1D+00, -9.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.976286 5 C s 249 0.780940 10 H pz
188 -0.751135 7 C s 43 0.723490 2 C s
142 -0.716870 5 C dxz 269 -0.711701 12 H pz
252 -0.686028 10 H pz 136 0.676917 5 C dxz
272 0.622065 12 H pz 86 0.602283 3 C dyz
Vector 226 Occ=0.000000D+00 E= 4.163405D+00
MO Center= 1.5D+00, 9.4D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.855879 11 H pz 115 0.800150 4 C dyz
262 -0.795553 11 H pz 109 -0.717532 4 C dyz
43 -0.662632 2 C s 279 -0.645762 13 H pz
173 0.586688 6 C dyz 167 -0.577984 6 C dyz
282 0.571907 13 H pz 86 -0.382849 3 C dyz
Vector 227 Occ=0.000000D+00 E= 4.184834D+00
MO Center= -4.6D-01, 4.3D-01, 1.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.230873 2 C s 68 6.586565 3 C s
130 5.993693 5 C s 155 -5.401137 6 C s
97 -4.755429 4 C s 126 4.776084 5 C s
39 -4.191080 2 C s 188 -3.794185 7 C s
101 -3.401681 4 C s 159 -3.028543 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189494D+00
MO Center= 1.8D+00, -1.6D-01, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.918784 3 C s 155 -1.691742 6 C s
126 1.591574 5 C s 97 -1.502104 4 C s
39 -1.435235 2 C s 43 1.379872 2 C s
130 1.201253 5 C s 184 1.093573 7 C s
101 -0.812778 4 C s 279 0.798918 13 H pz
Vector 229 Occ=0.000000D+00 E= 4.211658D+00
MO Center= 1.0D-01, 2.2D-01, -3.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.054687 2 C s 126 -11.609032 5 C s
68 -10.778406 3 C s 155 10.373633 6 C s
97 9.454723 4 C s 184 -9.468763 7 C s
159 -5.247937 6 C s 70 4.423513 3 C py
43 4.257489 2 C s 40 4.201847 2 C px
Vector 230 Occ=0.000000D+00 E= 4.245783D+00
MO Center= 3.1D-01, 7.9D-01, -6.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.560138 4 C s 254 5.078988 11 H s
184 -4.878486 7 C s 68 -4.411385 3 C s
112 -4.055292 4 C dxy 93 -4.013868 4 C s
114 -3.800779 4 C dyy 39 2.900115 2 C s
101 -2.673666 4 C s 244 -2.503368 10 H s
Vector 231 Occ=0.000000D+00 E= 4.266001D+00
MO Center= 6.8D-01, 4.1D-01, -8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -3.448323 12 H s 97 3.247006 4 C s
126 -3.152052 5 C s 140 3.164723 5 C dxx
254 2.881746 11 H s 274 -2.789973 13 H s
114 -2.665035 4 C dyy 244 2.635171 10 H s
122 2.232542 5 C s 151 2.123549 6 C s
Vector 232 Occ=0.000000D+00 E= 4.284485D+00
MO Center= 7.1D-01, 5.6D-01, -9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.522413 5 C s 155 -8.525683 6 C s
184 7.300934 7 C s 39 -5.114897 2 C s
97 -5.094808 4 C s 274 -4.901634 13 H s
188 4.794768 7 C s 140 -4.629003 5 C dxx
264 4.566190 12 H s 122 -4.408430 5 C s
Vector 233 Occ=0.000000D+00 E= 4.321003D+00
MO Center= 2.0D-01, 1.8D-01, -2.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.034453 4 C s 68 4.770617 3 C s
170 3.787017 6 C dxy 184 3.436482 7 C s
159 -3.161046 6 C s 101 2.707376 4 C s
39 -2.643108 2 C s 199 2.570675 7 C dxy
126 2.448518 5 C s 244 2.264935 10 H s
Vector 234 Occ=0.000000D+00 E= 4.371623D+00
MO Center= 8.0D-01, 6.9D-01, -9.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.994895 4 C s 68 -7.176208 3 C s
101 -5.142432 4 C s 43 4.985941 2 C s
64 4.220464 3 C s 126 -4.071267 5 C s
155 4.031557 6 C s 93 -3.984700 4 C s
184 -3.959463 7 C s 82 3.433344 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.402624D+00
MO Center= -5.3D-02, 7.0D-01, -4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.287542 5 C s 68 7.905556 3 C s
155 -6.004134 6 C s 39 -5.794035 2 C s
97 -5.370024 4 C s 130 -3.859759 5 C s
93 3.191913 4 C s 188 2.936103 7 C s
122 -2.805161 5 C s 41 -2.722740 2 C py
Vector 236 Occ=0.000000D+00 E= 4.422084D+00
MO Center= -1.7D-01, 7.8D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.906654 4 C s 72 -3.429358 3 C s
99 -3.258963 4 C py 128 -2.990539 5 C py
126 -2.907988 5 C s 130 2.724734 5 C s
73 -2.684590 3 C px 68 -2.655382 3 C s
70 2.557283 3 C py 93 -2.534629 4 C s
Vector 237 Occ=0.000000D+00 E= 4.430657D+00
MO Center= 9.3D-01, 1.3D+00, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.620955 5 C py 39 3.525800 2 C s
68 -3.518937 3 C s 69 -3.494277 3 C px
98 -3.489902 4 C px 184 -3.448907 7 C s
126 3.361447 5 C s 101 3.322121 4 C s
40 3.088635 2 C px 143 -3.042608 5 C dyy
Vector 238 Occ=0.000000D+00 E= 4.507262D+00
MO Center= 4.7D-01, 4.0D-01, -4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.363476 2 C s 159 -7.057952 6 C s
155 5.781813 6 C s 39 -5.599341 2 C s
188 -5.500670 7 C s 126 -4.805857 5 C s
130 4.549329 5 C s 170 -4.453685 6 C dxy
128 4.431450 5 C py 41 -4.371052 2 C py
Vector 239 Occ=0.000000D+00 E= 4.531872D+00
MO Center= 8.4D-01, 6.6D-02, -9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.140259 3 C s 128 4.582355 5 C py
41 -4.548761 2 C py 130 -4.306026 5 C s
98 -4.279634 4 C px 274 4.230880 13 H s
185 4.109594 7 C px 264 -3.947074 12 H s
83 3.909292 3 C dxy 69 -3.883600 3 C px
Vector 240 Occ=0.000000D+00 E= 4.575524D+00
MO Center= 4.5D-01, 3.3D-02, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.067869 11 H s 112 -5.405388 4 C dxy
114 -5.138486 4 C dyy 244 -4.116761 10 H s
83 -4.087525 3 C dxy 264 -4.033465 12 H s
140 3.985134 5 C dxx 184 -3.787407 7 C s
85 3.313067 3 C dyy 101 3.289593 4 C s
Vector 241 Occ=0.000000D+00 E= 4.726575D+00
MO Center= 3.4D-01, 2.5D-01, -3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.700690 7 C s 39 7.572323 2 C s
56 -7.068863 2 C dyy 93 -6.260606 4 C s
122 6.247072 5 C s 199 -6.018735 7 C dxy
64 5.864009 3 C s 151 -5.584161 6 C s
126 -5.495237 5 C s 97 5.463358 4 C s
Vector 242 Occ=0.000000D+00 E= 4.835717D+00
MO Center= 1.4D+00, 4.4D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.719384 5 C s 244 2.725995 10 H s
97 2.627572 4 C s 264 -2.440105 12 H s
159 2.397176 6 C s 83 2.266023 3 C dxy
68 -2.027004 3 C s 188 -1.881638 7 C s
160 -1.857510 6 C px 43 -1.812961 2 C s
Vector 243 Occ=0.000000D+00 E= 4.880130D+00
MO Center= 4.5D-01, 8.5D-01, -4.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.374005 3 C s 188 -4.760415 7 C s
155 -4.316492 6 C s 130 4.201220 5 C s
43 3.758490 2 C s 170 3.672200 6 C dxy
83 -3.150454 3 C dxy 40 -2.318364 2 C px
274 2.242466 13 H s 101 -2.178623 4 C s
Vector 244 Occ=0.000000D+00 E= 5.066666D+00
MO Center= 9.2D-01, -1.9D-01, -9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.900712 6 C dxy 39 -2.198714 2 C s
274 1.993284 13 H s 264 -1.947810 12 H s
130 -1.789609 5 C s 101 -1.766006 4 C s
35 1.717786 2 C s 199 1.693740 7 C dxy
254 -1.686902 11 H s 85 -1.540389 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.199556D+00
MO Center= -1.6D+00, 1.6D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.425213 2 C s 188 -2.870708 7 C s
159 -2.400290 6 C s 72 1.435768 3 C s
130 1.373921 5 C s 9 1.335914 1 O pz
102 1.207756 4 C px 74 1.152701 3 C py
132 -1.094579 5 C py 5 -1.072882 1 O pz
Vector 246 Occ=0.000000D+00 E= 5.234718D+00
MO Center= 8.6D-02, 4.4D-01, -2.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.545632 2 C s 159 -4.485780 6 C s
189 2.178950 7 C px 54 -1.855974 2 C dxy
37 -1.710312 2 C py 66 -1.513905 3 C py
190 -1.313308 7 C py 41 -1.223812 2 C py
68 1.216617 3 C s 95 -1.172398 4 C py
Vector 247 Occ=0.000000D+00 E= 5.255595D+00
MO Center= 9.8D-01, 9.8D-01, -9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.060267 5 C s 73 -1.715648 3 C px
161 -1.589523 6 C py 65 1.443935 3 C px
131 -1.447365 5 C px 83 -1.398103 3 C dxy
94 1.383282 4 C px 112 -1.271084 4 C dxy
74 1.197288 3 C py 64 1.176998 3 C s
Vector 248 Occ=0.000000D+00 E= 5.315054D+00
MO Center= -8.7D-01, -1.9D+00, 8.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.528478 8 O pz 191 -1.362641 7 C pz
208 -1.220603 8 O pz 46 1.082510 2 C pz
216 -1.051650 8 O pz 220 0.709495 8 O pz
162 0.667921 6 C pz 75 -0.533238 3 C pz
9 -0.462168 1 O pz 187 0.413199 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363054D+00
MO Center= 1.2D+00, 6.5D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.102140 2 C s 114 -3.872940 4 C dyy
159 -3.620780 6 C s 140 3.333615 5 C dxx
254 2.981043 11 H s 83 -2.638244 3 C dxy
85 2.498032 3 C dyy 170 2.460442 6 C dxy
264 -2.336568 12 H s 93 -2.277254 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383540D+00
MO Center= 1.1D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -3.966794 5 C dxx 112 3.777914 4 C dxy
264 3.228799 12 H s 254 -2.919081 11 H s
172 2.835548 6 C dyy 43 2.745689 2 C s
159 -2.533888 6 C s 122 -2.099133 5 C s
141 -2.074132 5 C dxy 151 2.017089 6 C s
Vector 251 Occ=0.000000D+00 E= 5.642049D+00
MO Center= -5.0D-01, -1.5D+00, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.437371 7 C s 43 4.099064 2 C s
185 -3.856896 7 C px 41 3.634102 2 C py
159 -3.649865 6 C s 189 3.497916 7 C px
72 -3.280211 3 C s 160 3.269970 6 C px
156 -3.228892 6 C px 54 2.329114 2 C dxy
Vector 252 Occ=0.000000D+00 E= 5.898565D+00
MO Center= -1.9D+00, 3.2D-01, 1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.949525 7 C s 186 3.120424 7 C py
40 -2.991066 2 C px 188 -2.772263 7 C s
155 -2.739296 6 C s 68 2.645003 3 C s
39 -2.463147 2 C s 83 -2.349851 3 C dxy
130 2.244719 5 C s 69 2.184701 3 C px
Vector 253 Occ=0.000000D+00 E= 6.256328D+00
MO Center= -1.9D+00, 1.8D-01, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.132365 3 C s 83 -2.016816 3 C dxy
72 -1.928310 3 C s 56 1.777067 2 C dyy
159 -1.708241 6 C s 188 1.608372 7 C s
7 1.476520 1 O px 97 -1.482029 4 C s
101 1.437788 4 C s 8 -1.346817 1 O py
Vector 254 Occ=0.000000D+00 E= 6.532438D+00
MO Center= -7.5D-01, -1.6D+00, 7.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.628758 3 C s 199 -4.472382 7 C dxy
39 4.344584 2 C s 101 4.029670 4 C s
155 3.916418 6 C s 43 -3.738964 2 C s
40 3.341578 2 C px 184 -3.319543 7 C s
170 -2.964008 6 C dxy 126 -2.857898 5 C s
Vector 255 Occ=0.000000D+00 E= 7.046465D+00
MO Center= -9.5D-01, -1.8D+00, 9.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.548158 8 O dxz 225 -0.867778 8 O dyz
229 -0.799001 8 O dxz 22 0.640474 1 O dyz
231 0.447345 8 O dyz 200 0.425486 7 C dxz
28 -0.371704 1 O dyz 188 0.369707 7 C s
10 0.313130 1 O s 83 -0.292259 3 C dxy
Vector 256 Occ=0.000000D+00 E= 7.083726D+00
MO Center= -2.0D+00, -1.0D-01, 2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.584695 1 O dyz 28 -0.977469 1 O dyz
41 0.702819 2 C py 83 -0.626134 3 C dxy
43 0.608106 2 C s 130 -0.609592 5 C s
101 -0.561458 4 C s 185 -0.563802 7 C px
68 -0.539209 3 C s 225 0.537087 8 O dyz
Vector 257 Occ=0.000000D+00 E= 7.103165D+00
MO Center= -2.1D+00, 6.0D-02, 2.2D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.818003 1 O dxz 26 -1.164016 1 O dxz
43 -0.990590 2 C s 55 -0.551816 2 C dxz
159 0.537256 6 C s 223 0.454336 8 O dxz
22 -0.431434 1 O dyz 188 0.379418 7 C s
101 0.365634 4 C s 184 0.360914 7 C s
Vector 258 Occ=0.000000D+00 E= 7.143380D+00
MO Center= -7.9D-01, -2.0D+00, 7.4D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.380390 7 C dxy 170 1.906820 6 C dxy
56 1.536306 2 C dyy 68 -1.274787 3 C s
83 -1.270011 3 C dxy 130 1.185724 5 C s
126 -1.175989 5 C s 198 -1.124531 7 C dxx
112 -1.115315 4 C dxy 226 0.931431 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295561D+00
MO Center= -8.7D-01, -1.9D+00, 8.2D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.687030 8 O dyz 231 -1.220538 8 O dyz
223 0.929403 8 O dxz 202 -0.853435 7 C dyz
229 -0.671457 8 O dxz 55 0.544305 2 C dxz
20 -0.533768 1 O dxz 200 -0.485310 7 C dxz
216 -0.475452 8 O pz 26 0.427222 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.381184D+00
MO Center= -1.9D+00, -1.4D-01, 2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.114426 1 O s 184 -1.750386 7 C s
54 1.678024 2 C dxy 12 1.551854 1 O py
188 1.518998 7 C s 234 -1.356086 9 H s
101 -1.338716 4 C s 19 -1.309215 1 O dxy
25 1.159761 1 O dxy 39 -1.073812 2 C s
Vector 261 Occ=0.000000D+00 E= 7.503896D+00
MO Center= -1.8D+00, -4.0D-01, 1.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.398466 1 O s 35 -2.043852 2 C s
40 2.046702 2 C px 68 -1.935886 3 C s
53 -1.760904 2 C dxx 11 1.704260 1 O px
244 -1.536650 10 H s 85 1.417935 3 C dyy
64 1.353033 3 C s 130 1.321104 5 C s
Vector 262 Occ=0.000000D+00 E= 7.564793D+00
MO Center= -1.2D+00, -1.4D+00, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.477919 6 C s 54 2.321931 2 C dxy
43 -1.661324 2 C s 201 1.631984 7 C dyy
39 1.280804 2 C s 222 1.135225 8 O dxy
155 -1.097909 6 C s 199 -1.101250 7 C dxy
198 -1.094306 7 C dxx 228 -1.083866 8 O dxy
Vector 263 Occ=0.000000D+00 E= 7.632283D+00
MO Center= -1.7D+00, -6.2D-01, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.684645 8 O s 184 3.636035 7 C s
155 -3.522042 6 C s 39 -3.335429 2 C s
186 3.110453 7 C py 10 -2.932457 1 O s
43 -2.180394 2 C s 126 2.170051 5 C s
198 -2.009322 7 C dxx 234 1.966736 9 H s
Vector 264 Occ=0.000000D+00 E= 7.719815D+00
MO Center= -1.6D+00, -8.6D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.807320 8 O s 68 5.937297 3 C s
155 -5.581233 6 C s 39 -5.549255 2 C s
184 4.854131 7 C s 40 -4.458624 2 C px
186 4.279609 7 C py 130 -3.868014 5 C s
10 -3.761174 1 O s 188 3.738290 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777039D+00
MO Center= 8.6D-01, 7.5D-01, -8.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.819946 4 C s 64 3.620953 3 C s
122 3.545775 5 C s 97 2.802705 4 C s
39 2.783101 2 C s 151 2.463612 6 C s
126 2.215061 5 C s 155 2.108519 6 C s
101 1.934254 4 C s 35 1.854429 2 C s
Vector 266 Occ=0.000000D+00 E= 8.882722D+00
MO Center= 4.7D-01, 3.6D-01, -4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.934088 3 C s 39 3.854140 2 C s
151 -3.479917 6 C s 122 -3.295685 5 C s
35 3.250930 2 C s 126 -2.868649 5 C s
68 2.054917 3 C s 155 -1.902102 6 C s
81 -1.698066 3 C dzz 76 -1.683905 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.933010D+00
MO Center= 2.8D-01, -2.0D-01, -3.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.667470 7 C s 93 -3.220042 4 C s
39 3.054395 2 C s 184 2.861671 7 C s
151 2.814178 6 C s 35 2.681170 2 C s
155 2.625797 6 C s 101 2.302645 4 C s
188 2.201059 7 C s 195 -2.089863 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.088947D+00
MO Center= 5.6D-01, 1.4D-01, -5.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.101904 7 C s 188 -5.353534 7 C s
97 5.100064 4 C s 101 -4.447332 4 C s
39 -3.663951 2 C s 180 3.466365 7 C s
93 3.269546 4 C s 155 -3.112907 6 C s
43 3.090227 2 C s 130 2.946586 5 C s
Vector 269 Occ=0.000000D+00 E= 9.133517D+00
MO Center= 5.0D-01, 3.3D-01, -4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.024913 6 C s 68 -5.912079 3 C s
43 -5.818143 2 C s 39 5.561088 2 C s
130 -5.465842 5 C s 155 -4.777124 6 C s
126 4.458573 5 C s 72 3.700397 3 C s
45 2.879284 2 C py 64 -2.880088 3 C s
Vector 270 Occ=0.000000D+00 E= 9.230628D+00
MO Center= 6.8D-01, 3.4D-01, -6.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.879206 4 C s 126 -6.809695 5 C s
68 -6.759911 3 C s 184 -6.695005 7 C s
155 6.410946 6 C s 39 6.353892 2 C s
130 2.991991 5 C s 101 -2.941178 4 C s
188 -2.751445 7 C s 43 2.710438 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791037D+01
MO Center= -1.9D+00, -2.8D-01, 2.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.836380 1 O s 10 5.399945 1 O s
209 3.646187 8 O s 43 3.343349 2 C s
213 3.043707 8 O s 18 -2.925166 1 O dxx
23 -2.933563 1 O dzz 21 -2.915571 1 O dyy
159 -2.920287 6 C s 14 -2.702100 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808361D+01
MO Center= -1.1D+00, -1.6D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.593247 8 O s 209 6.507971 8 O s
39 -4.881773 2 C s 10 -4.328573 1 O s
184 4.255007 7 C s 155 -3.968814 6 C s
68 3.626498 3 C s 6 -3.425892 1 O s
186 3.402687 7 C py 126 3.078547 5 C s
Vector 273 Occ=0.000000D+00 E= 3.477439D+01
MO Center= 7.5D-01, 3.5D-01, -7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.114527 2 C s 155 3.047528 6 C s
151 2.966940 6 C s 93 2.901505 4 C s
97 2.778621 4 C s 64 2.698437 3 C s
122 2.667643 5 C s 126 2.453377 5 C s
68 2.422761 3 C s 101 2.350450 4 C s
Vector 274 Occ=0.000000D+00 E= 3.594589D+01
MO Center= 1.2D+00, 3.0D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.452314 4 C s 155 -5.043987 6 C s
151 -4.264592 6 C s 93 3.726355 4 C s
101 -3.665794 4 C s 188 -3.357775 7 C s
147 3.151241 6 C s 89 -2.870787 4 C s
159 2.667780 6 C s 64 2.335679 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599735D+01
MO Center= 2.3D-01, 7.9D-01, -1.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.509585 6 C s 68 6.046807 3 C s
184 -5.583431 7 C s 155 4.621063 6 C s
64 4.311846 3 C s 72 -4.006127 3 C s
101 4.024331 4 C s 97 -3.434641 4 C s
60 -3.407962 3 C s 126 -3.315718 5 C s
Vector 276 Occ=0.000000D+00 E= 3.603311D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.375922 5 C s 43 -5.777643 2 C s
130 -5.531231 5 C s 184 -5.468395 7 C s
122 4.386036 5 C s 188 4.131608 7 C s
180 -3.649088 7 C s 118 -3.444022 5 C s
39 3.158233 2 C s 176 2.912256 7 C s
Vector 277 Occ=0.000000D+00 E= 3.612726D+01
MO Center= -9.7D-02, 2.9D-01, 1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.779863 2 C s 130 -5.682717 5 C s
43 -5.188857 2 C s 188 5.073743 7 C s
35 4.399247 2 C s 31 -3.562729 2 C s
155 -3.240542 6 C s 101 2.991379 4 C s
93 -2.875064 4 C s 97 -2.875108 4 C s
Vector 278 Occ=0.000000D+00 E= 3.665433D+01
MO Center= 2.5D-01, 2.6D-01, -2.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.156649 2 C s 184 -4.882762 7 C s
68 -4.344860 3 C s 64 -3.167915 3 C s
35 3.138486 2 C s 155 2.928334 6 C s
97 2.780286 4 C s 180 -2.785168 7 C s
151 2.753872 6 C s 122 -2.729718 5 C s
Vector 279 Occ=0.000000D+00 E= 6.724262D+01
MO Center= -1.4D+00, -1.1D+00, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.447419 8 O s 209 3.833835 8 O s
6 3.623091 1 O s 10 3.582999 1 O s
205 -3.229131 8 O s 2 -2.889124 1 O s
43 2.702299 2 C s 159 -2.502957 6 C s
14 -2.231297 1 O s 188 2.231482 7 C s
Vector 280 Occ=0.000000D+00 E= 6.811894D+01
MO Center= -1.6D+00, -8.0D-01, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.286708 8 O s 10 6.109940 1 O s
39 5.527275 2 C s 184 -4.304729 7 C s
155 4.046467 6 C s 68 -4.014590 3 C s
6 3.840696 1 O s 43 3.706257 2 C s
186 -3.358813 7 C py 2 -3.286840 1 O s
center of mass
--------------
x = -0.06010797 y = -0.07305616 z = 0.00530238
moments of inertia (a.u.)
------------------
606.227588176836 -100.610923477388 74.562233340313
-100.610923477388 729.005757336337 8.498640838657
74.562233340313 8.498640838657 1319.398882331502
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.303032 0.207582 0.207582 -0.112133
1 0 1 0 2.076569 0.901522 0.901522 0.273525
1 0 0 1 -0.151475 0.040728 0.040728 -0.232931
2 2 0 0 -42.644000 -221.646340 -221.646340 400.648680
2 1 1 0 -7.450647 -26.826263 -26.826263 46.201879
2 1 0 1 1.026787 20.769986 20.769986 -40.513185
2 0 2 0 -48.091217 -188.586606 -188.586606 329.081995
2 0 1 1 0.362978 2.229894 2.229894 -4.096810
2 0 0 2 -40.047445 -22.168177 -22.168177 4.288910
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.161343 0.478989 0.455712 -0.000525 0.002063 0.000936
2 C -1.542413 0.531369 0.168948 0.000055 0.000807 -0.000132
3 C -0.260843 2.801382 0.047464 0.000028 -0.000009 0.000156
4 C 2.376533 2.908062 -0.242042 0.000768 0.000294 -0.000007
5 C 3.678240 0.625067 -0.385622 -0.000808 0.000338 0.000001
6 C 2.412598 -1.673854 -0.257197 0.000297 0.000180 -0.000054
7 C -0.280022 -1.900443 0.023186 -0.000675 -0.000756 -0.000279
8 O -1.441732 -3.988163 0.131020 0.000225 -0.000578 -0.000177
9 H -4.769460 2.141288 0.069899 0.000640 -0.002076 -0.000578
10 H -1.337629 4.550170 0.192166 -0.000028 0.000094 -0.000019
11 H 3.344875 4.705922 -0.336678 -0.000105 -0.000209 0.000034
12 H 5.719557 0.637379 -0.603430 0.000158 0.000166 0.000035
13 H 3.450560 -3.437337 -0.377177 -0.000030 -0.000313 0.000084
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.12 |
----------------------------------------
| WALL | 0.00 | 6.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -382.25251578 -4.0D-05 0.00199 0.00033 0.00477 0.01667 474.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39444 -0.00008
2 Stretch 1 9 0.95866 -0.00199
3 Stretch 2 3 1.38095 0.00021
4 Stretch 2 7 1.45197 0.00074
5 Stretch 3 4 1.40516 0.00014
6 Stretch 3 10 1.08947 0.00009
7 Stretch 4 5 1.39276 -0.00027
8 Stretch 4 11 1.08177 -0.00024
9 Stretch 5 6 1.39037 0.00037
10 Stretch 5 12 1.08637 0.00015
11 Stretch 6 7 1.43759 0.00016
12 Stretch 6 13 1.08470 0.00025
13 Stretch 7 8 1.26558 0.00039
14 Bend 1 2 3 120.69292 -0.00001
15 Bend 1 2 7 116.45046 -0.00002
16 Bend 2 1 9 106.98992 -0.00008
17 Bend 2 3 4 121.85626 0.00005
18 Bend 2 3 10 118.60422 -0.00001
19 Bend 2 7 6 112.80370 -0.00043
20 Bend 2 7 8 123.21567 0.00053
21 Bend 3 2 7 122.85588 0.00002
22 Bend 3 4 5 117.53749 -0.00002
23 Bend 3 4 11 120.72134 0.00001
24 Bend 4 3 10 119.53862 -0.00004
25 Bend 4 5 6 121.20205 0.00035
26 Bend 4 5 12 119.49615 -0.00026
27 Bend 5 4 11 121.74016 0.00000
28 Bend 5 6 7 123.74293 0.00003
29 Bend 5 6 13 120.39605 0.00009
30 Bend 6 5 12 119.30179 -0.00008
31 Bend 6 7 8 123.98061 -0.00009
32 Bend 7 6 13 115.86043 -0.00012
33 Torsion 1 2 3 4 -179.97032 -0.00005
34 Torsion 1 2 3 10 0.37602 -0.00001
35 Torsion 1 2 7 6 -179.68340 0.00004
36 Torsion 1 2 7 8 0.37114 0.00005
37 Torsion 2 3 4 5 -0.47638 0.00002
38 Torsion 2 3 4 11 179.88467 0.00003
39 Torsion 2 7 6 5 -0.23459 -0.00002
40 Torsion 2 7 6 13 -179.95481 -0.00003
41 Torsion 3 2 1 9 15.52274 0.00047
42 Torsion 3 2 7 6 0.00582 0.00005
43 Torsion 3 2 7 8 -179.93964 0.00005
44 Torsion 3 4 5 6 0.24940 0.00001
45 Torsion 3 4 5 12 -179.79953 0.00002
46 Torsion 4 3 2 7 0.35325 -0.00005
47 Torsion 4 5 6 7 0.11035 -0.00001
48 Torsion 4 5 6 13 179.81846 0.00001
49 Torsion 5 4 3 10 179.17414 -0.00001
50 Torsion 5 6 7 8 179.71038 -0.00002
51 Torsion 6 5 4 11 179.88444 -0.00000
52 Torsion 7 2 1 9 -164.78085 0.00047
53 Torsion 7 2 3 10 -179.30042 -0.00002
54 Torsion 7 6 5 12 -179.84082 -0.00002
55 Torsion 8 7 6 13 -0.00984 -0.00004
56 Torsion 10 3 4 11 -0.46482 -0.00000
57 Torsion 11 4 5 12 -0.16449 0.00001
58 Torsion 12 5 6 13 -0.13270 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13043E-06
Largest S eigenvalue : 7.03326E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 7.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 125.6
Time prior to 1st pass: 125.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2525134821 -7.19D+02 4.94D-04 2.22D-04 127.2
d= 0,ls=0.0,diis 2 -382.2525448346 -3.14D-05 9.64D-05 1.33D-05 128.8
d= 0,ls=0.0,diis 3 -382.2525422809 2.55D-06 5.65D-05 3.78D-05 130.5
d= 0,ls=0.0,diis 4 -382.2525460961 -3.82D-06 2.04D-05 7.46D-07 132.1
d= 0,ls=0.0,diis 5 -382.2525461425 -4.65D-08 1.11D-05 4.32D-07 133.8
d= 0,ls=0.0,diis 6 -382.2525461909 -4.84D-08 2.59D-06 1.60D-08 135.4
Total DFT energy = -382.252546190914
One electron energy = -1198.101407572522
Coulomb energy = 530.734389510486
Exchange-Corr. energy = -51.868463915226
Nuclear repulsion energy = 336.982935786349
Numeric. integr. density = 57.999996917545
Total iterative time = 9.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899578D+01
MO Center= -2.2D+00, 2.5D-01, 2.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552712 1 O s 2 0.463277 1 O s
10 0.038389 1 O s 43 0.027006 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887427D+01
MO Center= -7.6D-01, -2.1D+00, 7.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045625 8 O s 39 -0.025751 2 C s
155 -0.025025 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005300D+01
MO Center= -8.2D-01, 2.8D-01, 8.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452673 2 C s
39 0.058640 2 C s 35 0.033892 2 C s
188 0.026555 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004289D+01
MO Center= -1.5D-01, -1.0D+00, 1.2D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565179 7 C s 176 0.452860 7 C s
184 0.050854 7 C s 180 0.034546 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001402D+01
MO Center= -1.4D-01, 1.5D+00, 2.4D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565037 3 C s 60 0.452630 3 C s
159 -0.045320 6 C s 68 0.041685 3 C s
64 0.038576 3 C s 155 0.027749 6 C s
101 0.026496 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000863D+01
MO Center= 1.9D+00, 3.3D-01, -2.0D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564658 5 C s 118 0.452386 5 C s
126 0.046860 5 C s 43 -0.043051 2 C s
130 -0.042401 5 C s 122 0.036823 5 C s
188 0.029808 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000157D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564595 4 C s 89 0.452308 4 C s
97 0.044605 4 C s 93 0.037892 4 C s
188 -0.035187 7 C s 101 -0.033357 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987259D+00
MO Center= 1.3D+00, -8.9D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452773 6 C s
155 0.044773 6 C s 151 0.036733 6 C s
Vector 9 Occ=2.000000D+00 E=-8.934366D-01
MO Center= -2.0D+00, 3.9D-01, 1.8D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508411 1 O s 10 0.349537 1 O s
2 -0.172221 1 O s 35 0.129145 2 C s
39 0.123544 2 C s 1 -0.111648 1 O s
233 0.093716 9 H s 40 0.068858 2 C px
68 -0.067922 3 C s 36 -0.066331 2 C px
Vector 10 Occ=2.000000D+00 E=-7.914033D-01
MO Center= -5.7D-01, -1.7D+00, 5.1D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459853 8 O s 213 0.358437 8 O s
180 0.208107 7 C s 184 0.168049 7 C s
205 -0.159368 8 O s 204 -0.103335 8 O s
176 -0.097239 7 C s 39 -0.092941 2 C s
211 0.090947 8 O py 151 0.084567 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677504D-01
MO Center= 7.0D-01, 6.0D-01, -7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249034 4 C s 64 0.244530 3 C s
122 0.239395 5 C s 151 0.169142 6 C s
35 0.156442 2 C s 209 -0.107080 8 O s
97 0.096686 4 C s 213 -0.096879 8 O s
89 -0.094022 4 C s 60 -0.089690 3 C s
Vector 12 Occ=2.000000D+00 E=-5.704861D-01
MO Center= 6.0D-01, 4.0D-01, -6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.269275 3 C s 122 -0.263194 5 C s
151 -0.238063 6 C s 35 0.210847 2 C s
155 -0.108930 6 C s 68 0.108119 3 C s
60 -0.102152 3 C s 6 -0.101117 1 O s
118 0.097075 5 C s 126 -0.095354 5 C s
Vector 13 Occ=2.000000D+00 E=-5.432997D-01
MO Center= 3.8D-01, 2.8D-01, -4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272234 4 C s 35 -0.218354 2 C s
180 -0.219204 7 C s 151 -0.181712 6 C s
209 0.160919 8 O s 213 0.144468 8 O s
39 -0.111071 2 C s 155 -0.108724 6 C s
89 -0.100849 4 C s 97 0.098167 4 C s
Vector 14 Occ=2.000000D+00 E=-4.529249D-01
MO Center= -3.0D-01, 3.1D-01, 2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.194558 6 C s 64 0.188980 3 C s
43 0.180424 2 C s 35 -0.157392 2 C s
68 0.153830 3 C s 188 0.148827 7 C s
189 0.142555 7 C px 7 -0.141093 1 O px
159 -0.132855 6 C s 8 0.126951 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160032D-01
MO Center= 5.4D-01, 3.5D-01, -5.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.227273 7 C s 93 0.202349 4 C s
122 -0.193731 5 C s 65 0.124594 3 C px
152 -0.124045 6 C px 37 -0.122839 2 C py
209 -0.122392 8 O s 213 -0.104688 8 O s
264 -0.103648 12 H s 35 -0.099737 2 C s
Vector 16 Occ=2.000000D+00 E=-3.714613D-01
MO Center= -2.3D-01, 4.8D-01, 1.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.163939 1 O px 36 -0.148451 2 C px
151 0.145707 6 C s 8 -0.141186 1 O py
66 0.130844 3 C py 234 -0.126245 9 H s
11 0.119877 1 O px 130 0.118426 5 C s
95 0.115899 4 C py 274 0.112357 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204106D-01
MO Center= 8.1D-01, 6.9D-01, -8.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.155841 4 C px 123 0.151433 5 C px
180 0.138105 7 C s 65 -0.134894 3 C px
254 0.128536 11 H s 264 0.120144 12 H s
8 0.116219 1 O py 188 0.114591 7 C s
90 0.111869 4 C px 119 0.109233 5 C px
Vector 18 Occ=2.000000D+00 E=-3.004961D-01
MO Center= 1.8D-02, 3.5D-01, -1.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.162384 2 C py 66 -0.147940 3 C py
7 0.141664 1 O px 181 0.116814 7 C px
11 0.112811 1 O px 33 0.112771 2 C py
93 0.110628 4 C s 180 -0.111008 7 C s
244 -0.105510 10 H s 62 -0.104901 3 C py
Vector 19 Occ=2.000000D+00 E=-2.643445D-01
MO Center= 4.8D-01, 3.6D-01, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.151230 6 C px 66 -0.137900 3 C py
244 -0.135590 10 H s 35 0.134172 2 C s
95 0.124049 4 C py 274 0.111979 13 H s
180 -0.110262 7 C s 243 -0.108751 10 H s
122 -0.105038 5 C s 148 0.105510 6 C px
Vector 20 Occ=2.000000D+00 E=-2.503869D-01
MO Center= -7.0D-01, 1.8D-01, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.226939 1 O pz 13 0.190534 1 O pz
5 0.155824 1 O pz 10 0.153651 1 O s
38 0.137069 2 C pz 153 -0.106421 6 C py
123 0.102444 5 C px 6 0.099335 1 O s
8 -0.094193 1 O py 7 -0.090235 1 O px
Vector 21 Occ=2.000000D+00 E=-2.388934D-01
MO Center= 2.2D-01, 2.0D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.182836 2 C s 159 -0.140201 6 C s
153 -0.137124 6 C py 9 -0.133039 1 O pz
13 -0.117160 1 O pz 95 -0.117436 4 C py
8 -0.114934 1 O py 124 0.114186 5 C py
38 -0.113124 2 C pz 254 -0.110315 11 H s
Vector 22 Occ=2.000000D+00 E=-2.196872D-01
MO Center= -8.6D-01, -6.4D-01, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.305993 2 C s 101 -0.293674 4 C s
188 -0.291035 7 C s 211 -0.203436 8 O py
213 0.188987 8 O s 8 -0.186852 1 O py
72 0.159104 3 C s 215 -0.147585 8 O py
12 -0.144836 1 O py 207 -0.143018 8 O py
Vector 23 Occ=2.000000D+00 E=-1.958558D-01
MO Center= 8.0D-01, -2.4D-02, -8.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152499 4 C px 181 0.147267 7 C px
123 0.144394 5 C px 65 0.141084 3 C px
152 -0.130794 6 C px 156 -0.121753 6 C px
264 0.120209 12 H s 7 0.118286 1 O px
274 -0.113045 13 H s 211 -0.110170 8 O py
Vector 24 Occ=2.000000D+00 E=-1.847082D-01
MO Center= -6.8D-02, -3.8D-01, 4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.163869 1 O pz 13 0.145413 1 O pz
211 0.142834 8 O py 182 -0.129534 7 C py
213 -0.121470 8 O s 5 0.112804 1 O pz
37 0.111235 2 C py 124 -0.107481 5 C py
153 0.103934 6 C py 101 0.102333 4 C s
Vector 25 Occ=2.000000D+00 E=-1.749933D-01
MO Center= -4.4D-01, -1.5D-01, 1.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.283484 2 C s 9 -0.208715 1 O pz
13 -0.190304 1 O pz 72 0.159430 3 C s
101 -0.144851 4 C s 5 -0.143079 1 O pz
8 -0.135353 1 O py 188 -0.135841 7 C s
12 -0.112937 1 O py 125 0.108186 5 C pz
Vector 26 Occ=2.000000D+00 E=-1.436131D-01
MO Center= 2.0D-01, -2.8D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241743 8 O pz 216 0.213853 8 O pz
96 -0.184021 4 C pz 183 0.170619 7 C pz
208 0.166158 8 O pz 67 -0.144097 3 C pz
100 -0.138691 4 C pz 125 -0.127995 5 C pz
92 -0.121655 4 C pz 179 0.115009 7 C pz
Vector 27 Occ=2.000000D+00 E=-7.408860D-02
MO Center= 3.8D-01, 3.6D-01, -3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.218927 3 C pz 71 0.195650 3 C pz
125 -0.193301 5 C pz 154 -0.184992 6 C pz
129 -0.173034 5 C pz 9 -0.162070 1 O pz
13 -0.155766 1 O pz 158 -0.155763 6 C pz
63 0.146083 3 C pz 38 0.141951 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.397743D-02
MO Center= -5.7D-01, -1.8D+00, 5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.982916 2 C s 159 -0.913514 6 C s
189 0.452653 7 C px 210 0.343014 8 O px
214 0.333797 8 O px 190 -0.274541 7 C py
160 0.251039 6 C px 72 -0.243309 3 C s
206 0.239973 8 O px 130 0.219144 5 C s
Vector 29 Occ=2.000000D+00 E=-6.875370D-03
MO Center= 8.7D-02, -3.8D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.317748 7 C s 43 0.308159 2 C s
212 -0.248282 8 O pz 216 -0.237287 8 O pz
100 -0.203013 4 C pz 42 0.194310 2 C pz
96 -0.192671 4 C pz 130 0.192554 5 C s
38 0.177859 2 C pz 158 0.174759 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.490841D-02
MO Center= -7.7D-01, 3.3D+00, -3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.515238 2 C s 246 -3.482892 10 H s
130 3.250838 5 C s 256 -2.479607 11 H s
159 -2.257818 6 C s 101 2.109820 4 C s
74 1.926316 3 C py 73 -1.653961 3 C px
72 1.394085 3 C s 103 1.353408 4 C py
Vector 31 Occ=0.000000D+00 E= 1.049561D-01
MO Center= 1.7D+00, 1.8D+00, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.002883 7 C s 159 5.498141 6 C s
130 4.353343 5 C s 160 -3.934423 6 C px
266 -3.830395 12 H s 256 -3.650432 11 H s
189 -3.619210 7 C px 43 -3.013857 2 C s
72 3.010226 3 C s 131 2.906301 5 C px
Vector 32 Occ=0.000000D+00 E= 1.187652D-01
MO Center= 1.9D+00, 9.6D-01, -2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.708230 7 C s 43 -7.553249 2 C s
256 5.769218 11 H s 101 5.456773 4 C s
102 -5.416678 4 C px 131 5.343332 5 C px
266 -5.367710 12 H s 130 -4.253940 5 C s
103 -4.130873 4 C py 72 -3.901478 3 C s
Vector 33 Occ=0.000000D+00 E= 1.346637D-01
MO Center= 1.0D+00, 5.8D-02, -5.3D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.583641 2 C s 159 -10.268074 6 C s
130 9.354957 5 C s 276 -7.509211 13 H s
246 -7.268301 10 H s 161 -6.373613 6 C py
45 -5.861289 2 C py 44 5.766807 2 C px
73 -5.765174 3 C px 131 -5.780215 5 C px
Vector 34 Occ=0.000000D+00 E= 1.487214D-01
MO Center= 1.2D+00, 5.9D-01, -2.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.227139 5 C s 72 -7.315776 3 C s
266 7.141096 12 H s 43 6.983066 2 C s
256 -6.793507 11 H s 131 -6.662460 5 C px
103 6.326957 4 C py 276 -6.009128 13 H s
246 5.723623 10 H s 160 4.027988 6 C px
Vector 35 Occ=0.000000D+00 E= 1.571917D-01
MO Center= 1.5D-01, 5.5D-01, -5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.258697 5 C s 72 -1.543005 3 C s
43 1.531437 2 C s 103 1.339834 4 C py
256 -1.299609 11 H s 75 -1.180611 3 C pz
188 -1.105999 7 C s 246 1.106011 10 H s
131 -0.919714 5 C px 159 -0.863048 6 C s
Vector 36 Occ=0.000000D+00 E= 1.780651D-01
MO Center= 1.0D+00, 6.1D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.014319 4 C pz 133 -1.557809 5 C pz
75 -0.911025 3 C pz 188 0.882623 7 C s
162 0.406622 6 C pz 101 0.395088 4 C s
189 0.390422 7 C px 160 0.364955 6 C px
130 -0.352623 5 C s 73 -0.346731 3 C px
Vector 37 Occ=0.000000D+00 E= 1.841768D-01
MO Center= -3.6D-01, 1.3D-02, 9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.848108 5 C s 159 -8.184916 6 C s
188 -6.552700 7 C s 44 6.028592 2 C px
101 5.780229 4 C s 73 -4.994165 3 C px
45 -4.038769 2 C py 161 -3.812356 6 C py
246 -3.087965 10 H s 236 2.926988 9 H s
Vector 38 Occ=0.000000D+00 E= 1.895538D-01
MO Center= 9.7D-01, 8.3D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.103114 4 C s 43 -6.006010 2 C s
188 3.703634 7 C s 159 -3.283324 6 C s
73 -2.658845 3 C px 190 2.274392 7 C py
72 -2.120076 3 C s 131 1.933008 5 C px
102 -1.744257 4 C px 266 -1.573402 12 H s
Vector 39 Occ=0.000000D+00 E= 2.008914D-01
MO Center= -1.5D+00, 3.8D-01, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.512756 4 C s 188 28.587072 7 C s
43 -17.274139 2 C s 159 -14.781871 6 C s
73 -12.057257 3 C px 130 -10.968929 5 C s
72 -9.828940 3 C s 189 9.400199 7 C px
102 -8.864695 4 C px 44 -6.894101 2 C px
Vector 40 Occ=0.000000D+00 E= 2.105324D-01
MO Center= 3.2D-01, 5.0D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.971851 2 C s 130 16.119423 5 C s
188 -14.898188 7 C s 101 -8.607224 4 C s
131 -6.361099 5 C px 44 6.287102 2 C px
159 -5.183290 6 C s 103 5.155721 4 C py
190 -4.481457 7 C py 256 -3.841988 11 H s
Vector 41 Occ=0.000000D+00 E= 2.136758D-01
MO Center= 3.1D-01, 5.8D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.617467 2 C s 188 -6.107137 7 C s
130 5.586148 5 C s 101 -5.026384 4 C s
131 -4.038865 5 C px 102 3.243705 4 C px
103 3.090262 4 C py 190 -2.906770 7 C py
73 -2.667964 3 C px 256 -2.330574 11 H s
Vector 42 Occ=0.000000D+00 E= 2.192404D-01
MO Center= 2.3D+00, 1.7D+00, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.323544 7 C s 159 11.304634 6 C s
72 9.978023 3 C s 160 -8.930880 6 C px
189 -7.144376 7 C px 102 6.886043 4 C px
130 6.463645 5 C s 256 -6.271524 11 H s
266 -5.689893 12 H s 131 5.366279 5 C px
Vector 43 Occ=0.000000D+00 E= 2.219831D-01
MO Center= 4.5D-01, 2.7D+00, 1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.288226 5 C s 43 20.600551 2 C s
188 -19.539089 7 C s 159 -10.130183 6 C s
131 -8.616071 5 C px 103 7.087681 4 C py
246 -6.875499 10 H s 74 5.853910 3 C py
45 -5.737083 2 C py 44 5.309523 2 C px
Vector 44 Occ=0.000000D+00 E= 2.289312D-01
MO Center= 1.4D-01, 1.2D-01, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.390684 6 C s 43 -5.807812 2 C s
72 5.798421 3 C s 160 -5.279125 6 C px
188 -4.142542 7 C s 189 -4.073886 7 C px
73 3.480352 3 C px 132 -3.044890 5 C py
102 2.978849 4 C px 45 2.927806 2 C py
Vector 45 Occ=0.000000D+00 E= 2.369905D-01
MO Center= 1.5D+00, -7.0D-02, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.023624 2 C s 159 -14.518767 6 C s
131 -11.286252 5 C px 101 -10.294144 4 C s
188 -9.529647 7 C s 130 8.728746 5 C s
266 7.907637 12 H s 189 6.043299 7 C px
74 5.681547 3 C py 44 5.468940 2 C px
Vector 46 Occ=0.000000D+00 E= 2.424716D-01
MO Center= 9.9D-01, -7.1D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.145534 5 C s 72 25.963618 3 C s
159 24.563840 6 C s 73 18.466704 3 C px
102 14.922526 4 C px 101 -14.667338 4 C s
160 -12.825828 6 C px 43 -12.084770 2 C s
45 11.630296 2 C py 44 -10.055690 2 C px
Vector 47 Occ=0.000000D+00 E= 2.550878D-01
MO Center= 7.6D-01, 2.2D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.851376 4 C s 159 -4.010587 6 C s
73 -3.179514 3 C px 133 2.747215 5 C pz
104 -2.646538 4 C pz 191 -2.412962 7 C pz
246 -2.295132 10 H s 161 -2.169293 6 C py
45 -2.097909 2 C py 103 -2.103345 4 C py
Vector 48 Occ=0.000000D+00 E= 2.595635D-01
MO Center= 5.1D-01, 1.1D+00, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.353479 3 C s 130 -13.740271 5 C s
103 -13.655856 4 C py 74 12.719965 3 C py
101 -9.309858 4 C s 102 8.520542 4 C px
43 7.466392 2 C s 246 -6.536977 10 H s
161 -5.977675 6 C py 256 5.797912 11 H s
Vector 49 Occ=0.000000D+00 E= 2.601543D-01
MO Center= 6.8D-01, -3.2D-01, 9.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.429333 2 C s 101 -17.825364 4 C s
72 -17.035771 3 C s 189 16.360725 7 C px
132 14.776082 5 C py 130 13.789395 5 C s
102 -12.372483 4 C px 159 -12.254139 6 C s
160 10.470039 6 C px 190 -6.133825 7 C py
Vector 50 Occ=0.000000D+00 E= 2.631600D-01
MO Center= 1.5D-01, 2.6D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.762365 3 C s 130 -5.889488 5 C s
102 4.513111 4 C px 43 -4.358380 2 C s
132 -3.549919 5 C py 189 -3.536243 7 C px
46 -3.516704 2 C pz 75 3.527569 3 C pz
159 3.527287 6 C s 73 2.583045 3 C px
Vector 51 Occ=0.000000D+00 E= 2.707005D-01
MO Center= 1.4D+00, 2.9D-02, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.484545 2 C s 160 9.884619 6 C px
131 -8.363652 5 C px 276 -8.016961 13 H s
266 7.278503 12 H s 103 6.363603 4 C py
159 -5.634401 6 C s 44 5.305122 2 C px
161 -5.199465 6 C py 256 -5.182161 11 H s
Vector 52 Occ=0.000000D+00 E= 2.749400D-01
MO Center= 4.9D-01, 4.0D-01, 3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.712629 4 C s 159 -13.463744 6 C s
130 -12.428546 5 C s 72 10.082225 3 C s
103 -10.036514 4 C py 43 -8.965967 2 C s
132 -7.371718 5 C py 131 6.390935 5 C px
188 5.838781 7 C s 256 5.642127 11 H s
Vector 53 Occ=0.000000D+00 E= 2.808672D-01
MO Center= 5.1D-01, -4.8D-01, 7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.937118 7 C pz 46 -7.212046 2 C pz
162 -6.630290 6 C pz 101 -5.720588 4 C s
133 5.712441 5 C pz 104 -5.418297 4 C pz
75 5.389075 3 C pz 72 3.712683 3 C s
159 3.179966 6 C s 73 3.121360 3 C px
Vector 54 Occ=0.000000D+00 E= 2.843146D-01
MO Center= 2.7D-01, 2.5D-02, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.920492 5 C s 72 -16.943799 3 C s
188 -9.460981 7 C s 102 -8.661101 4 C px
161 -8.388626 6 C py 131 -7.915217 5 C px
159 7.951917 6 C s 103 7.616427 4 C py
132 7.243916 5 C py 43 -6.533860 2 C s
Vector 55 Occ=0.000000D+00 E= 3.056132D-01
MO Center= 6.1D-01, -2.6D-01, -2.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.266271 6 C s 43 61.402518 2 C s
72 36.591218 3 C s 130 -33.659733 5 C s
102 30.293496 4 C px 189 27.255178 7 C px
132 -25.820118 5 C py 73 16.399884 3 C px
103 -15.536214 4 C py 190 -15.267720 7 C py
Vector 56 Occ=0.000000D+00 E= 3.147466D-01
MO Center= 1.1D+00, -6.3D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 73.042188 4 C s 188 -48.704458 7 C s
159 -44.168796 6 C s 132 -40.674003 5 C py
130 39.266917 5 C s 160 -36.039388 6 C px
43 -31.615281 2 C s 161 -26.297512 6 C py
73 -16.417421 3 C px 45 -15.078907 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267001D-01
MO Center= 5.0D-02, 2.2D-01, -7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.460960 4 C s 130 -41.729198 5 C s
188 36.691819 7 C s 159 -26.293430 6 C s
43 -25.317187 2 C s 103 -14.745223 4 C py
72 12.583107 3 C s 132 -10.437687 5 C py
131 9.106174 5 C px 189 7.593706 7 C px
Vector 58 Occ=0.000000D+00 E= 3.377775D-01
MO Center= 1.3D-01, 3.7D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 68.815463 7 C s 72 -49.407708 3 C s
160 34.989521 6 C px 132 30.270573 5 C py
102 -28.756761 4 C px 189 26.503907 7 C px
159 -24.716948 6 C s 101 22.340841 4 C s
130 -16.901194 5 C s 73 -16.091062 3 C px
Vector 59 Occ=0.000000D+00 E= 3.443094D-01
MO Center= 1.3D-01, 1.3D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 59.471269 5 C s 43 49.276190 2 C s
159 -36.237046 6 C s 72 -30.248832 3 C s
188 -26.841810 7 C s 73 -20.041284 3 C px
44 19.200012 2 C px 45 -19.012815 2 C py
131 -12.541333 5 C px 103 11.249785 4 C py
Vector 60 Occ=0.000000D+00 E= 3.492850D-01
MO Center= 3.6D-01, -5.7D-03, 1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.567894 2 C s 188 -19.653871 7 C s
130 17.064812 5 C s 159 -11.828672 6 C s
101 -8.501564 4 C s 44 6.655435 2 C px
45 -5.632676 2 C py 161 -3.986592 6 C py
131 -3.938723 5 C px 190 -3.202874 7 C py
Vector 61 Occ=0.000000D+00 E= 3.564788D-01
MO Center= -5.6D-01, 9.4D-01, 6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.330618 7 C s 43 33.340426 2 C s
101 -26.683428 4 C s 72 25.310272 3 C s
73 17.859891 3 C px 102 17.585175 4 C px
132 -12.742069 5 C py 159 -8.724544 6 C s
160 -7.197754 6 C px 44 6.096166 2 C px
Vector 62 Occ=0.000000D+00 E= 3.793383D-01
MO Center= -8.4D-01, 1.3D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.352136 2 C s 101 -13.672633 4 C s
130 13.643797 5 C s 72 -12.114777 3 C s
44 8.187733 2 C px 131 -7.903780 5 C px
132 7.213522 5 C py 188 -6.690592 7 C s
160 6.116283 6 C px 73 -4.961398 3 C px
Vector 63 Occ=0.000000D+00 E= 3.983061D-01
MO Center= -5.4D-01, 3.1D-01, 6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.070621 7 C s 72 -25.987915 3 C s
73 -18.273311 3 C px 101 16.732195 4 C s
102 -13.834890 4 C px 43 -12.980822 2 C s
160 13.033455 6 C px 132 12.486213 5 C py
161 8.940887 6 C py 159 -8.807399 6 C s
Vector 64 Occ=0.000000D+00 E= 4.134919D-01
MO Center= 2.4D-01, 1.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.070732 7 C s 72 -28.057204 3 C s
43 -26.423987 2 C s 132 24.216177 5 C py
102 -22.424535 4 C px 159 19.080988 6 C s
160 17.785490 6 C px 130 -12.809038 5 C s
74 -10.669893 3 C py 131 6.450331 5 C px
Vector 65 Occ=0.000000D+00 E= 4.163694D-01
MO Center= 9.3D-01, 1.1D+00, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.638731 4 C s 159 -13.824041 6 C s
102 -13.060035 4 C px 73 -12.890305 3 C px
43 -11.320480 2 C s 131 10.742808 5 C px
130 10.142597 5 C s 72 -9.598171 3 C s
256 8.243167 11 H s 188 8.092604 7 C s
Vector 66 Occ=0.000000D+00 E= 4.217234D-01
MO Center= -1.8D-01, 1.3D+00, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.368061 5 C s 188 -23.674014 7 C s
103 19.527502 4 C py 74 -16.026619 3 C py
159 13.680923 6 C s 189 -11.671099 7 C px
160 -11.050317 6 C px 72 -10.849238 3 C s
256 -9.273513 11 H s 246 8.113750 10 H s
Vector 67 Occ=0.000000D+00 E= 4.354302D-01
MO Center= 6.5D-01, 2.2D-01, -4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.942783 5 C s 43 24.860401 2 C s
72 -24.978047 3 C s 159 -20.783889 6 C s
73 -17.754612 3 C px 131 -15.565603 5 C px
45 -12.308076 2 C py 188 -11.506563 7 C s
102 -10.100343 4 C px 160 9.194936 6 C px
Vector 68 Occ=0.000000D+00 E= 4.438730D-01
MO Center= 9.9D-01, -3.6D-01, -9.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.543152 5 C s 159 -11.655410 6 C s
43 11.582804 2 C s 188 -10.804407 7 C s
131 -10.660252 5 C px 161 -10.504984 6 C py
276 -7.827250 13 H s 160 6.334304 6 C px
45 -6.257480 2 C py 266 5.393683 12 H s
Vector 69 Occ=0.000000D+00 E= 4.504260D-01
MO Center= -5.0D-01, -1.3D+00, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.601146 5 C s 188 -19.769948 7 C s
43 15.111446 2 C s 101 -13.062029 4 C s
44 10.166426 2 C px 72 -9.869070 3 C s
131 -8.839285 5 C px 161 -8.745711 6 C py
189 -6.769192 7 C px 190 -6.365343 7 C py
Vector 70 Occ=0.000000D+00 E= 4.704147D-01
MO Center= -1.2D+00, -4.3D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -25.509759 3 C s 43 24.878855 2 C s
132 21.140227 5 C py 160 20.641407 6 C px
101 -17.006589 4 C s 188 15.905929 7 C s
102 -13.706516 4 C px 130 11.807269 5 C s
14 -11.453006 1 O s 189 9.772774 7 C px
Vector 71 Occ=0.000000D+00 E= 4.829158D-01
MO Center= -1.4D+00, -9.7D-01, 8.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.846943 2 C s 160 8.085316 6 C px
14 7.041332 1 O s 101 -6.871057 4 C s
188 6.745936 7 C s 190 -6.557410 7 C py
159 -6.197780 6 C s 189 5.963275 7 C px
132 4.896118 5 C py 72 -4.755290 3 C s
Vector 72 Occ=0.000000D+00 E= 4.873701D-01
MO Center= -1.2D+00, -1.3D+00, 9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.393182 2 C s 101 -19.037672 4 C s
160 15.083300 6 C px 132 12.303819 5 C py
189 10.626868 7 C px 72 -10.522988 3 C s
188 9.614321 7 C s 190 -8.558823 7 C py
161 5.826574 6 C py 46 -5.594669 2 C pz
Vector 73 Occ=0.000000D+00 E= 4.971346D-01
MO Center= -2.0D-02, -9.3D-01, 6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.946825 4 C s 159 -39.720892 6 C s
103 -18.446063 4 C py 130 -15.815943 5 C s
189 14.019167 7 C px 45 -13.774785 2 C py
132 -13.672415 5 C py 188 13.588321 7 C s
161 -9.186761 6 C py 43 -9.004565 2 C s
Vector 74 Occ=0.000000D+00 E= 5.064369D-01
MO Center= 4.1D-01, 1.2D-01, -6.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.179433 2 C s 188 -25.394563 7 C s
101 -24.780182 4 C s 130 22.634336 5 C s
131 -12.662410 5 C px 103 8.950675 4 C py
102 6.544408 4 C px 190 -5.904303 7 C py
44 5.773186 2 C px 266 5.420563 12 H s
Vector 75 Occ=0.000000D+00 E= 5.215883D-01
MO Center= 2.8D-01, 1.1D-01, 8.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.029208 5 C s 188 -14.093261 7 C s
161 -12.228891 6 C py 44 10.258794 2 C px
73 -7.207123 3 C px 43 7.007626 2 C s
189 -6.674457 7 C px 45 -6.389249 2 C py
276 -5.379368 13 H s 131 -4.767559 5 C px
Vector 76 Occ=0.000000D+00 E= 5.444050D-01
MO Center= 2.8D-01, -2.0D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.219838 7 C s 159 -19.029649 6 C s
101 18.670254 4 C s 189 12.319246 7 C px
73 -9.466362 3 C px 72 -9.140917 3 C s
45 -7.421701 2 C py 160 7.370950 6 C px
217 -5.306303 8 O s 131 4.923017 5 C px
Vector 77 Occ=0.000000D+00 E= 5.578047D-01
MO Center= 2.8D-01, 2.0D-01, -4.0D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.453838 7 C s 43 -35.446727 2 C s
130 -27.581633 5 C s 101 15.363576 4 C s
159 14.304313 6 C s 72 -10.550367 3 C s
132 10.121333 5 C py 102 -9.971869 4 C px
44 -9.327412 2 C px 161 9.294832 6 C py
Vector 78 Occ=0.000000D+00 E= 5.686572D-01
MO Center= -1.7D-01, -6.7D-01, 6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.444099 2 C s 159 -34.575228 6 C s
189 15.675784 7 C px 188 -12.138070 7 C s
190 -10.748486 7 C py 45 -7.459496 2 C py
130 6.998728 5 C s 101 -6.076408 4 C s
102 5.732235 4 C px 14 -5.632621 1 O s
Vector 79 Occ=0.000000D+00 E= 5.946510D-01
MO Center= -1.9D-01, -1.6D-01, 1.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.152005 3 C s 14 -5.678963 1 O s
217 4.719852 8 O s 39 4.624747 2 C s
159 -4.573822 6 C s 131 4.476479 5 C px
103 -4.318435 4 C py 43 4.225440 2 C s
74 4.035230 3 C py 44 -3.738122 2 C px
Vector 80 Occ=0.000000D+00 E= 6.000015D-01
MO Center= 5.7D-01, 2.2D-01, -8.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.516178 4 C s 43 -13.496060 2 C s
155 7.652602 6 C s 130 -7.458941 5 C s
188 6.870333 7 C s 68 -6.379314 3 C s
184 5.849655 7 C s 159 -5.274435 6 C s
217 -4.946593 8 O s 72 4.395900 3 C s
Vector 81 Occ=0.000000D+00 E= 6.104650D-01
MO Center= 3.8D-01, 2.6D-01, -1.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.903100 2 C s 130 8.580573 5 C s
72 -8.437012 3 C s 184 7.791866 7 C s
159 -7.514234 6 C s 68 6.987234 3 C s
14 -6.314917 1 O s 189 6.268827 7 C px
39 5.943149 2 C s 160 5.013100 6 C px
Vector 82 Occ=0.000000D+00 E= 6.317816D-01
MO Center= 9.6D-01, 6.1D-01, -7.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.740989 2 C s 72 6.697509 3 C s
101 -6.511039 4 C s 159 -6.239247 6 C s
130 -4.767890 5 C s 160 4.640616 6 C px
102 4.439161 4 C px 131 -4.154064 5 C px
74 3.875233 3 C py 190 -3.746975 7 C py
Vector 83 Occ=0.000000D+00 E= 6.412631D-01
MO Center= 9.9D-01, 8.0D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.340264 3 C s 101 -2.688852 4 C s
43 2.201804 2 C s 188 -1.757400 7 C s
159 1.682247 6 C s 68 -1.643853 3 C s
102 1.463744 4 C px 39 1.323891 2 C s
73 1.218614 3 C px 74 1.183293 3 C py
Vector 84 Occ=0.000000D+00 E= 6.489159D-01
MO Center= -4.5D-01, 7.2D-01, 7.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.384110 3 C s 188 -14.152207 7 C s
159 13.848591 6 C s 101 -9.451477 4 C s
160 -9.309074 6 C px 189 -8.216133 7 C px
73 6.955651 3 C px 132 -6.972937 5 C py
102 6.667857 4 C px 97 6.234110 4 C s
Vector 85 Occ=0.000000D+00 E= 6.735968D-01
MO Center= 3.8D-01, 6.3D-01, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.592918 5 C s 97 10.500779 4 C s
68 -8.750609 3 C s 159 -8.717759 6 C s
101 6.079859 4 C s 73 -5.900596 3 C px
155 5.762818 6 C s 103 -5.725025 4 C py
74 5.131366 3 C py 246 -4.884686 10 H s
Vector 86 Occ=0.000000D+00 E= 6.837913D-01
MO Center= 2.9D-01, 8.7D-01, 9.4D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.412758 6 C s 43 8.273460 2 C s
189 5.463355 7 C px 126 -3.921343 5 C s
160 3.541725 6 C px 72 -3.210203 3 C s
188 3.166938 7 C s 155 3.141590 6 C s
161 2.575286 6 C py 190 -2.503053 7 C py
Vector 87 Occ=0.000000D+00 E= 6.938365D-01
MO Center= 6.9D-01, 2.6D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.051212 2 C s 159 -11.098244 6 C s
189 6.272998 7 C px 130 -5.712858 5 C s
101 -5.098468 4 C s 126 -4.431799 5 C s
160 4.017036 6 C px 184 -4.003773 7 C s
190 -3.968475 7 C py 103 -3.909298 4 C py
Vector 88 Occ=0.000000D+00 E= 6.979144D-01
MO Center= 4.0D-01, 2.1D-01, 1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.748475 2 C s 159 -15.359059 6 C s
189 10.246049 7 C px 101 -8.596090 4 C s
130 -8.265398 5 C s 160 7.925254 6 C px
126 -6.354397 5 C s 190 -6.217098 7 C py
161 5.738522 6 C py 188 5.372704 7 C s
Vector 89 Occ=0.000000D+00 E= 7.204632D-01
MO Center= 6.1D-01, 3.2D-01, -3.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.375059 6 C s 188 7.756176 7 C s
43 -6.177817 2 C s 101 -6.192936 4 C s
132 6.054003 5 C py 68 -5.205948 3 C s
155 -4.692574 6 C s 39 4.616804 2 C s
130 -4.599724 5 C s 45 4.401022 2 C py
Vector 90 Occ=0.000000D+00 E= 7.288284D-01
MO Center= 4.0D-01, 7.2D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.184619 6 C s 101 18.177462 4 C s
132 -14.837130 5 C py 72 13.893163 3 C s
160 -9.024582 6 C px 188 -8.499412 7 C s
102 8.350452 4 C px 103 -7.105835 4 C py
68 6.801572 3 C s 45 -6.136566 2 C py
Vector 91 Occ=0.000000D+00 E= 7.317595D-01
MO Center= 1.5D-01, 4.1D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.581472 6 C s 72 22.727586 3 C s
130 -17.020708 5 C s 101 -15.801194 4 C s
73 13.820973 3 C px 102 12.012734 4 C px
45 9.384784 2 C py 188 -9.407453 7 C s
189 -9.046403 7 C px 160 -8.817076 6 C px
Vector 92 Occ=0.000000D+00 E= 7.488947D-01
MO Center= 2.0D-01, 2.0D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -30.825857 7 C s 43 28.328467 2 C s
130 26.443399 5 C s 101 -22.056680 4 C s
39 -13.720718 2 C s 44 10.021149 2 C px
103 8.354788 4 C py 155 7.677381 6 C s
131 -7.601320 5 C px 126 -7.543502 5 C s
Vector 93 Occ=0.000000D+00 E= 7.699900D-01
MO Center= 8.9D-02, 3.8D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.662318 7 C s 130 -6.813032 5 C s
159 -3.812245 6 C s 101 3.617916 4 C s
189 3.214120 7 C px 97 -2.455201 4 C s
103 -2.309504 4 C py 68 2.143422 3 C s
160 2.142594 6 C px 75 -1.758849 3 C pz
Vector 94 Occ=0.000000D+00 E= 7.748720D-01
MO Center= 6.8D-01, 3.3D-01, 6.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.797977 7 C s 130 -13.607251 5 C s
43 -6.084523 2 C s 160 5.291712 6 C px
189 5.251045 7 C px 101 5.212153 4 C s
44 -4.705025 2 C px 132 4.201873 5 C py
103 -3.936514 4 C py 161 3.397401 6 C py
Vector 95 Occ=0.000000D+00 E= 7.825256D-01
MO Center= 8.8D-01, 4.1D-01, -3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.795309 5 C s 188 -20.547383 7 C s
159 12.579966 6 C s 97 10.944633 4 C s
189 -9.700059 7 C px 160 -8.385230 6 C px
101 -8.012291 4 C s 103 7.533932 4 C py
126 -6.690273 5 C s 39 6.420450 2 C s
Vector 96 Occ=0.000000D+00 E= 7.850276D-01
MO Center= 7.1D-01, 3.6D-01, 1.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.021356 5 C s 159 7.907283 6 C s
97 7.372339 4 C s 101 -6.128757 4 C s
126 -5.775560 5 C s 188 -5.127390 7 C s
102 -3.882546 4 C px 155 3.796162 6 C s
131 3.392302 5 C px 127 3.318998 5 C px
Vector 97 Occ=0.000000D+00 E= 7.992784D-01
MO Center= 6.9D-01, 8.8D-01, -1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.742357 2 C s 188 -26.352849 7 C s
130 21.565347 5 C s 101 -19.414807 4 C s
97 13.839357 4 C s 131 -12.235732 5 C px
39 -9.860145 2 C s 184 9.743301 7 C s
74 9.310631 3 C py 126 -9.350960 5 C s
Vector 98 Occ=0.000000D+00 E= 8.078994D-01
MO Center= 1.0D+00, 8.8D-01, -6.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.168259 4 C px 188 -11.635456 7 C s
39 11.114928 2 C s 72 10.945859 3 C s
132 -9.987157 5 C py 43 8.682685 2 C s
160 -7.156871 6 C px 126 6.578246 5 C s
255 -6.293642 11 H s 103 6.180111 4 C py
Vector 99 Occ=0.000000D+00 E= 8.143444D-01
MO Center= 1.2D+00, 6.7D-01, -2.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.221138 6 C s 130 25.959709 5 C s
72 -21.385426 3 C s 43 18.822962 2 C s
73 -16.111052 3 C px 131 -14.249293 5 C px
126 -13.982388 5 C s 68 12.107797 3 C s
45 -12.007340 2 C py 155 11.279552 6 C s
Vector 100 Occ=0.000000D+00 E= 8.185534D-01
MO Center= 4.3D-01, -1.3D-01, 9.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.806409 6 C s 72 11.447236 3 C s
160 -8.746803 6 C px 101 -8.536416 4 C s
73 7.863577 3 C px 188 -6.961020 7 C s
39 -6.057263 2 C s 102 5.975965 4 C px
189 -5.499202 7 C px 45 5.434342 2 C py
Vector 101 Occ=0.000000D+00 E= 8.267323D-01
MO Center= 7.9D-01, 1.3D-01, -2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.355537 2 C s 159 -14.587999 6 C s
160 14.041007 6 C px 101 -11.660640 4 C s
68 -10.294226 3 C s 184 -8.893779 7 C s
39 8.021364 2 C s 189 7.321875 7 C px
132 7.076221 5 C py 44 6.800114 2 C px
Vector 102 Occ=0.000000D+00 E= 8.309858D-01
MO Center= 1.8D-01, -3.9D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.788223 7 C s 101 13.694141 4 C s
159 -9.910484 6 C s 126 6.827737 5 C s
188 6.644509 7 C s 39 -6.376066 2 C s
97 -6.070624 4 C s 103 -6.009909 4 C py
161 -5.768918 6 C py 217 -5.505804 8 O s
Vector 103 Occ=0.000000D+00 E= 8.582886D-01
MO Center= 4.6D-01, 2.8D-01, 2.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.809327 7 C s 155 -4.516658 6 C s
130 4.077305 5 C s 188 -2.737480 7 C s
185 2.237566 7 C px 72 -2.062673 3 C s
156 1.703671 6 C px 102 -1.690525 4 C px
43 -1.484908 2 C s 161 -1.412962 6 C py
Vector 104 Occ=0.000000D+00 E= 8.696522D-01
MO Center= 7.0D-01, 6.4D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.090136 7 C s 155 -5.183165 6 C s
72 -3.898304 3 C s 132 3.608083 5 C py
184 2.985395 7 C s 102 -2.800862 4 C px
160 2.711999 6 C px 189 2.581473 7 C px
97 2.560576 4 C s 130 -2.521844 5 C s
Vector 105 Occ=0.000000D+00 E= 8.796826D-01
MO Center= 4.6D-01, 2.0D-02, -8.5D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.226978 7 C s 72 -10.689654 3 C s
130 -10.188995 5 C s 68 9.687681 3 C s
43 -9.475287 2 C s 132 9.190770 5 C py
102 -7.879767 4 C px 160 7.543920 6 C px
184 -7.092049 7 C s 101 6.663600 4 C s
Vector 106 Occ=0.000000D+00 E= 8.972962D-01
MO Center= 3.9D-01, 1.9D-01, -1.3D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.604294 7 C s 155 -8.730399 6 C s
72 -7.212282 3 C s 39 5.991414 2 C s
132 5.683548 5 C py 160 4.611926 6 C px
102 -4.498502 4 C px 189 4.178053 7 C px
185 3.446059 7 C px 161 3.139069 6 C py
Vector 107 Occ=0.000000D+00 E= 9.255884D-01
MO Center= -3.4D-01, 3.4D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.372471 7 C s 130 -7.741264 5 C s
155 -7.461145 6 C s 39 5.553991 2 C s
132 4.215741 5 C py 160 4.050650 6 C px
161 3.992855 6 C py 40 3.390017 2 C px
72 -3.255273 3 C s 68 -3.074918 3 C s
Vector 108 Occ=0.000000D+00 E= 9.364051D-01
MO Center= 9.3D-01, 2.7D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.618436 4 C s 159 -9.575571 6 C s
155 9.497014 6 C s 126 -9.256338 5 C s
39 9.073466 2 C s 72 9.045941 3 C s
68 -8.584843 3 C s 103 -8.529528 4 C py
130 -8.220607 5 C s 132 -7.103380 5 C py
Vector 109 Occ=0.000000D+00 E= 9.511028D-01
MO Center= 6.6D-01, 5.5D-01, -6.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.434670 2 C s 72 -9.085041 3 C s
184 -8.691063 7 C s 159 8.465922 6 C s
101 -8.041762 4 C s 132 7.495005 5 C py
68 -7.233148 3 C s 41 7.083622 2 C py
97 6.874230 4 C s 128 -6.906140 5 C py
Vector 110 Occ=0.000000D+00 E= 9.573450D-01
MO Center= 2.8D-01, 1.3D-01, 1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.893376 4 C s 97 -3.918122 4 C s
159 -3.538999 6 C s 68 3.448686 3 C s
126 2.730685 5 C s 132 -2.630275 5 C py
72 2.605576 3 C s 130 -2.399917 5 C s
41 -2.360930 2 C py 39 -2.204874 2 C s
Vector 111 Occ=0.000000D+00 E= 9.961539D-01
MO Center= -7.1D-02, 7.9D-02, 7.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.728401 4 C s 159 -6.166630 6 C s
43 -4.285016 2 C s 68 4.079491 3 C s
161 -3.743769 6 C py 41 -3.515602 2 C py
155 3.273265 6 C s 45 -3.254802 2 C py
132 -2.900641 5 C py 186 -2.816185 7 C py
Vector 112 Occ=0.000000D+00 E= 1.012258D+00
MO Center= 7.4D-02, 4.1D-01, 2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.547045 4 C s 159 -14.751976 6 C s
39 11.048807 2 C s 73 -9.892862 3 C px
184 9.634675 7 C s 72 -9.437213 3 C s
130 8.547132 5 C s 45 -6.629408 2 C py
102 -6.123578 4 C px 41 5.420015 2 C py
Vector 113 Occ=0.000000D+00 E= 1.040162D+00
MO Center= 1.8D-01, 3.4D-01, -5.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.055586 4 C s 68 -2.677702 3 C s
43 -2.638268 2 C s 41 2.071789 2 C py
39 1.725950 2 C s 184 1.680181 7 C s
71 -1.505541 3 C pz 42 1.402717 2 C pz
187 -1.387870 7 C pz 70 1.328283 3 C py
Vector 114 Occ=0.000000D+00 E= 1.069053D+00
MO Center= -4.7D-01, 5.5D-01, 2.7D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.229153 2 C s 188 8.480787 7 C s
39 7.973778 2 C s 189 7.480242 7 C px
160 6.349872 6 C px 72 -5.896696 3 C s
159 -5.612035 6 C s 69 -5.357834 3 C px
14 -5.232528 1 O s 161 5.140213 6 C py
Vector 115 Occ=0.000000D+00 E= 1.093433D+00
MO Center= -9.6D-02, -4.5D-01, 5.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -14.197162 5 C s 185 -13.301979 7 C px
43 -13.118515 2 C s 41 13.022993 2 C py
188 12.647141 7 C s 159 9.858176 6 C s
68 -8.352834 3 C s 155 7.889399 6 C s
39 -6.459361 2 C s 156 -5.943865 6 C px
Vector 116 Occ=0.000000D+00 E= 1.112491D+00
MO Center= 1.8D-01, 8.9D-02, -1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.918285 4 C s 43 -8.412295 2 C s
186 -7.510103 7 C py 188 6.450828 7 C s
130 -6.107925 5 C s 217 -5.969948 8 O s
157 4.827497 6 C py 99 4.495028 4 C py
97 -3.627045 4 C s 155 3.536818 6 C s
Vector 117 Occ=0.000000D+00 E= 1.128529D+00
MO Center= -8.0D-02, 2.3D-01, -1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.960545 2 C s 101 -10.898298 4 C s
40 -9.179184 2 C px 68 9.009962 3 C s
14 -8.781675 1 O s 130 8.192288 5 C s
126 -5.533310 5 C s 103 5.413743 4 C py
72 -5.302709 3 C s 157 5.171455 6 C py
Vector 118 Occ=0.000000D+00 E= 1.147324D+00
MO Center= 8.5D-01, 6.0D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 4.359134 7 C py 101 -3.753364 4 C s
39 -3.562398 2 C s 184 3.554387 7 C s
188 -3.489041 7 C s 97 3.457397 4 C s
130 3.395682 5 C s 41 2.390389 2 C py
43 2.284476 2 C s 159 2.022522 6 C s
Vector 119 Occ=0.000000D+00 E= 1.170021D+00
MO Center= 4.3D-01, 2.5D-01, 9.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.744765 4 C s 39 5.595665 2 C s
186 -5.179102 7 C py 101 4.624972 4 C s
41 -4.187397 2 C py 184 -4.118955 7 C s
159 -3.966617 6 C s 68 3.274871 3 C s
155 -2.495387 6 C s 127 -2.398861 5 C px
Vector 120 Occ=0.000000D+00 E= 1.185918D+00
MO Center= 9.6D-01, 1.9D-01, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.224152 2 C s 101 3.135867 4 C s
159 -1.711404 6 C s 186 -1.615594 7 C py
73 -1.484114 3 C px 43 -1.445571 2 C s
72 -1.401965 3 C s 188 1.396244 7 C s
40 1.354578 2 C px 129 -1.317874 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.197651D+00
MO Center= 4.9D-01, 7.7D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.284896 7 C s 72 -3.897464 3 C s
101 3.326699 4 C s 126 3.193234 5 C s
10 3.054674 1 O s 184 2.980479 7 C s
43 -2.506733 2 C s 102 -2.506618 4 C px
73 -2.391497 3 C px 132 2.150534 5 C py
Vector 122 Occ=0.000000D+00 E= 1.215942D+00
MO Center= 1.2D-01, 3.7D-01, -3.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.373476 7 C s 184 5.005726 7 C s
72 -4.448487 3 C s 10 4.306049 1 O s
130 -4.302493 5 C s 14 -3.857627 1 O s
43 -3.839507 2 C s 132 3.573162 5 C py
101 3.541440 4 C s 44 -3.427467 2 C px
Vector 123 Occ=0.000000D+00 E= 1.237011D+00
MO Center= -1.9D+00, -4.0D-02, 3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.895691 4 C s 126 -8.382934 5 C s
155 8.225361 6 C s 14 8.052940 1 O s
68 -7.185325 3 C s 44 6.611143 2 C px
72 -5.675591 3 C s 130 5.278237 5 C s
184 -5.013519 7 C s 159 4.893823 6 C s
Vector 124 Occ=0.000000D+00 E= 1.256785D+00
MO Center= 1.3D-01, -9.0D-02, -7.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.926350 7 C s 43 -7.903929 2 C s
97 7.609632 4 C s 155 6.077195 6 C s
159 5.880774 6 C s 72 -5.681885 3 C s
68 -4.916509 3 C s 132 4.787312 5 C py
102 -3.952450 4 C px 126 -3.857507 5 C s
Vector 125 Occ=0.000000D+00 E= 1.270641D+00
MO Center= 4.7D-01, 4.7D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.025180 3 C s 97 -10.345963 4 C s
43 8.929142 2 C s 188 -7.508954 7 C s
130 6.503974 5 C s 126 4.944089 5 C s
101 -4.298675 4 C s 98 4.049545 4 C px
41 -3.817138 2 C py 39 -3.701852 2 C s
Vector 126 Occ=0.000000D+00 E= 1.275531D+00
MO Center= -9.1D-01, -9.2D-01, 2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.027474 6 C s 126 -15.315898 5 C s
39 13.839090 2 C s 97 13.747339 4 C s
68 -13.148777 3 C s 184 -12.784833 7 C s
40 7.853006 2 C px 186 -7.676712 7 C py
99 -6.258838 4 C py 127 6.273172 5 C px
Vector 127 Occ=0.000000D+00 E= 1.280436D+00
MO Center= -2.6D-01, -6.2D-02, 8.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 28.560632 3 C s 39 -24.609645 2 C s
97 -24.343322 4 C s 126 24.303722 5 C s
155 -23.335652 6 C s 184 18.983357 7 C s
127 -12.115966 5 C px 40 -11.486416 2 C px
70 -10.798964 3 C py 99 10.018915 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295781D+00
MO Center= -6.0D-02, 4.3D-01, -1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.195089 2 C s 43 -11.226117 2 C s
184 -11.137115 7 C s 188 10.331701 7 C s
101 9.077703 4 C s 155 8.515773 6 C s
130 -7.466992 5 C s 97 6.668840 4 C s
68 -6.337477 3 C s 126 -6.269968 5 C s
Vector 129 Occ=0.000000D+00 E= 1.306691D+00
MO Center= 2.5D-01, -7.3D-02, 1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.490744 5 C s 184 22.619767 7 C s
97 -21.174955 4 C s 155 -21.069195 6 C s
39 -16.948600 2 C s 68 16.242514 3 C s
127 -10.832683 5 C px 99 10.373459 4 C py
157 -10.096010 6 C py 130 9.867143 5 C s
Vector 130 Occ=0.000000D+00 E= 1.335958D+00
MO Center= -5.9D-01, 2.9D-01, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.818115 3 C s 188 11.702956 7 C s
39 -8.842796 2 C s 126 8.347145 5 C s
72 -7.843076 3 C s 97 -7.710376 4 C s
155 -7.615881 6 C s 160 7.493119 6 C px
132 6.751244 5 C py 70 -6.690585 3 C py
Vector 131 Occ=0.000000D+00 E= 1.347830D+00
MO Center= -4.2D-01, 2.9D-01, 8.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.428373 3 C s 155 -8.943045 6 C s
184 7.384101 7 C s 40 -7.157714 2 C px
10 -5.333261 1 O s 70 -5.125495 3 C py
185 4.691136 7 C px 64 -4.275272 3 C s
44 -4.086922 2 C px 156 4.051522 6 C px
Vector 132 Occ=0.000000D+00 E= 1.358411D+00
MO Center= -7.0D-01, -1.5D+00, 7.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.141288 3 C s 155 -2.889762 6 C s
191 2.774685 7 C pz 46 -2.233361 2 C pz
101 -2.091165 4 C s 43 2.069383 2 C s
216 2.001792 8 O pz 189 1.927479 7 C px
14 -1.868992 1 O s 70 -1.788856 3 C py
Vector 133 Occ=0.000000D+00 E= 1.377692D+00
MO Center= 5.9D-02, 4.2D-01, -3.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.774038 4 C s 184 -11.123974 7 C s
43 9.668359 2 C s 101 -8.200869 4 C s
10 7.077612 1 O s 69 -6.263141 3 C px
39 -5.897546 2 C s 40 5.696773 2 C px
155 -4.738323 6 C s 68 -4.613303 3 C s
Vector 134 Occ=0.000000D+00 E= 1.382095D+00
MO Center= 6.2D-01, 1.6D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.219205 5 C s 43 15.857340 2 C s
159 -11.906182 6 C s 39 -9.315704 2 C s
160 4.467215 6 C px 127 -4.380248 5 C px
189 4.166511 7 C px 130 -4.116286 5 C s
101 -4.085690 4 C s 99 4.046876 4 C py
Vector 135 Occ=0.000000D+00 E= 1.402807D+00
MO Center= 5.3D-01, 9.9D-02, -4.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.287842 6 C s 101 -1.823197 4 C s
155 -1.781104 6 C s 113 1.593166 4 C dxz
43 -1.455181 2 C s 173 1.437731 6 C dyz
200 1.389848 7 C dxz 171 1.365585 6 C dxz
84 1.218199 3 C dxz 39 -1.173420 2 C s
Vector 136 Occ=0.000000D+00 E= 1.419991D+00
MO Center= 2.1D-01, 1.5D-01, 2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.118466 6 C s 126 5.347508 5 C s
39 -4.795326 2 C s 155 -4.668433 6 C s
68 4.256590 3 C s 130 -4.007224 5 C s
101 -3.917872 4 C s 188 3.293830 7 C s
186 2.510832 7 C py 43 -2.348001 2 C s
Vector 137 Occ=0.000000D+00 E= 1.427550D+00
MO Center= 2.6D-01, -6.0D-03, -7.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -8.190137 4 C s 97 7.973117 4 C s
159 7.556386 6 C s 130 -7.062200 5 C s
126 5.308233 5 C s 155 -4.574907 6 C s
184 4.153934 7 C s 128 -4.132451 5 C py
10 -3.970836 1 O s 40 -3.960182 2 C px
Vector 138 Occ=0.000000D+00 E= 1.433707D+00
MO Center= -5.2D-01, -1.5D+00, 3.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.735756 6 C s 43 21.976760 2 C s
189 12.359107 7 C px 160 6.008886 6 C px
190 -5.596268 7 C py 45 -5.395672 2 C py
39 -5.063478 2 C s 97 -4.843496 4 C s
126 4.085314 5 C s 72 -3.013807 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440406D+00
MO Center= 1.0D+00, -2.9D-02, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.074025 5 C s 43 15.128755 2 C s
155 13.813141 6 C s 97 12.881833 4 C s
72 -10.953771 3 C s 159 -10.484685 6 C s
130 9.525645 5 C s 68 -7.154559 3 C s
160 6.647581 6 C px 99 -6.517753 4 C py
Vector 140 Occ=0.000000D+00 E= 1.457757D+00
MO Center= 1.6D-01, 1.2D-01, -2.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.476170 6 C s 68 2.424663 3 C s
188 2.195702 7 C s 130 -2.001396 5 C s
39 -1.609654 2 C s 142 -1.544075 5 C dxz
159 1.483769 6 C s 202 -1.324669 7 C dyz
43 -1.293786 2 C s 126 1.289261 5 C s
Vector 141 Occ=0.000000D+00 E= 1.473424D+00
MO Center= 7.6D-01, 7.9D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.164805 4 C s 68 -10.251521 3 C s
39 9.741829 2 C s 184 -8.480255 7 C s
40 5.660825 2 C px 186 -5.058492 7 C py
101 -3.683811 4 C s 69 -3.603281 3 C px
43 3.352788 2 C s 70 3.207910 3 C py
Vector 142 Occ=0.000000D+00 E= 1.496960D+00
MO Center= 6.0D-01, 5.7D-01, -4.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.430649 4 C s 126 -19.065727 5 C s
155 18.282585 6 C s 68 -16.973353 3 C s
188 -15.859473 7 C s 69 -14.363677 3 C px
72 13.928025 3 C s 98 -13.872601 4 C px
43 13.638947 2 C s 159 -11.135982 6 C s
Vector 143 Occ=0.000000D+00 E= 1.499950D+00
MO Center= 9.3D-01, 7.4D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.492861 7 C s 68 -6.358711 3 C s
97 -6.248636 4 C s 41 6.212774 2 C py
156 5.844021 6 C px 128 4.860330 5 C py
188 -4.819540 7 C s 186 4.195958 7 C py
69 3.335733 3 C px 126 -2.503077 5 C s
Vector 144 Occ=0.000000D+00 E= 1.513966D+00
MO Center= 8.2D-01, 4.0D-01, -9.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.731244 2 C s 188 5.776127 7 C s
43 -5.073901 2 C s 72 -4.478160 3 C s
98 3.812450 4 C px 101 3.694830 4 C s
69 3.551909 3 C px 184 -3.171546 7 C s
70 3.028328 3 C py 128 -2.730412 5 C py
Vector 145 Occ=0.000000D+00 E= 1.519077D+00
MO Center= 7.2D-01, -2.2D-01, -3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.822567 7 C s 155 15.663920 6 C s
126 -13.645570 5 C s 186 -10.357937 7 C py
159 -9.827736 6 C s 39 9.546825 2 C s
68 7.953293 3 C s 41 -7.740000 2 C py
157 7.026183 6 C py 188 6.082505 7 C s
Vector 146 Occ=0.000000D+00 E= 1.538482D+00
MO Center= 9.0D-01, 4.9D-01, -9.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -18.797999 4 C s 68 18.662625 3 C s
126 17.518225 5 C s 39 -12.673555 2 C s
99 10.168822 4 C py 40 -8.573651 2 C px
70 -8.285447 3 C py 213 6.756252 8 O s
186 6.296540 7 C py 127 -6.174565 5 C px
Vector 147 Occ=0.000000D+00 E= 1.547158D+00
MO Center= 1.7D-02, 6.8D-01, 1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.359125 2 C s 155 -10.904790 6 C s
39 8.684614 2 C s 159 -6.792165 6 C s
185 5.765976 7 C px 72 5.426943 3 C s
102 5.071038 4 C px 156 5.051819 6 C px
74 4.648623 3 C py 131 -4.457980 5 C px
Vector 148 Occ=0.000000D+00 E= 1.575587D+00
MO Center= 3.6D-01, 6.1D-02, -5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.347636 2 C s 188 15.210644 7 C s
160 10.190823 6 C px 68 -10.103919 3 C s
130 -7.698161 5 C s 189 6.839451 7 C px
72 -6.451596 3 C s 10 6.407298 1 O s
159 -6.383612 6 C s 40 6.234238 2 C px
Vector 149 Occ=0.000000D+00 E= 1.596435D+00
MO Center= -7.9D-01, 8.5D-01, 5.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.559513 6 C s 130 -8.541836 5 C s
41 -7.163992 2 C py 186 -5.852093 7 C py
73 5.771361 3 C px 97 -5.733581 4 C s
70 -4.593870 3 C py 72 4.570995 3 C s
184 -4.554912 7 C s 101 -4.324929 4 C s
Vector 150 Occ=0.000000D+00 E= 1.608806D+00
MO Center= 9.2D-01, -1.2D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.927370 2 C s 186 -14.149072 7 C py
40 11.970077 2 C px 184 -10.964462 7 C s
213 -10.135553 8 O s 68 -9.886758 3 C s
43 -8.638021 2 C s 155 8.461649 6 C s
126 7.246757 5 C s 10 6.433255 1 O s
Vector 151 Occ=0.000000D+00 E= 1.636991D+00
MO Center= 4.4D-01, 3.0D-01, -4.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.987858 2 C s 68 -18.092605 3 C s
184 -16.831927 7 C s 43 -11.505063 2 C s
97 10.635677 4 C s 130 -10.333181 5 C s
155 10.325415 6 C s 188 10.063423 7 C s
131 7.236078 5 C px 101 5.349014 4 C s
Vector 152 Occ=0.000000D+00 E= 1.649044D+00
MO Center= 1.6D-02, 2.1D-01, 3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.878692 2 C s 188 14.111674 7 C s
185 -13.921298 7 C px 155 12.146213 6 C s
184 -11.855169 7 C s 130 -10.936026 5 C s
156 -10.965224 6 C px 41 9.440440 2 C py
101 9.068581 4 C s 70 8.011670 3 C py
Vector 153 Occ=0.000000D+00 E= 1.659159D+00
MO Center= 3.4D-01, 1.7D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.519082 2 C s 97 5.427561 4 C s
68 -5.179246 3 C s 126 4.211095 5 C s
155 -4.136475 6 C s 72 3.711332 3 C s
130 -3.664955 5 C s 41 3.350010 2 C py
70 2.965435 3 C py 101 -2.892361 4 C s
Vector 154 Occ=0.000000D+00 E= 1.667417D+00
MO Center= 3.9D-01, 6.8D-01, -1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.953498 6 C s 155 -13.032964 6 C s
101 -11.911287 4 C s 184 9.622048 7 C s
97 9.296378 4 C s 68 -8.497537 3 C s
72 8.299297 3 C s 73 7.699293 3 C px
188 -7.646506 7 C s 45 6.784785 2 C py
Vector 155 Occ=0.000000D+00 E= 1.701008D+00
MO Center= 9.9D-01, 3.9D-01, -9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.822837 5 C dxz 115 -2.421709 4 C dyz
173 1.997955 6 C dyz 86 1.545213 3 C dyz
184 1.347335 7 C s 133 1.289768 5 C pz
113 -1.272716 4 C dxz 162 -1.247193 6 C pz
75 1.194839 3 C pz 191 1.196124 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.710737D+00
MO Center= 7.4D-01, 2.9D-02, -8.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.579661 2 C s 130 17.543900 5 C s
188 -10.384754 7 C s 159 -9.480779 6 C s
72 -7.411005 3 C s 131 -7.339126 5 C px
184 6.308847 7 C s 45 -6.178428 2 C py
68 6.183585 3 C s 97 5.994624 4 C s
Vector 157 Occ=0.000000D+00 E= 1.731190D+00
MO Center= 4.9D-01, -1.2D-01, -4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 30.325933 6 C s 184 -30.316004 7 C s
68 -27.583711 3 C s 126 -26.855176 5 C s
39 26.517400 2 C s 97 22.788235 4 C s
101 -11.830679 4 C s 185 -11.565753 7 C px
188 -11.409889 7 C s 130 10.893311 5 C s
Vector 158 Occ=0.000000D+00 E= 1.816215D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.623806 6 C s 72 5.784946 3 C s
43 -5.169672 2 C s 160 -5.188922 6 C px
73 4.513937 3 C px 45 4.314255 2 C py
131 4.213800 5 C px 130 -3.566816 5 C s
189 -3.196593 7 C px 126 3.177500 5 C s
Vector 159 Occ=0.000000D+00 E= 1.845527D+00
MO Center= -1.7D-01, -1.7D-01, 2.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.850738 2 C s 184 -15.069726 7 C s
126 -10.838202 5 C s 68 -10.649825 3 C s
97 10.642532 4 C s 186 -10.670679 7 C py
155 8.661314 6 C s 188 -8.521425 7 C s
40 7.967581 2 C px 157 7.237596 6 C py
Vector 160 Occ=0.000000D+00 E= 1.896468D+00
MO Center= 7.2D-02, -7.0D-01, -7.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.972316 2 C s 68 -9.892209 3 C s
155 8.912557 6 C s 184 -5.574508 7 C s
186 -5.462185 7 C py 213 -5.486433 8 O s
126 -5.020262 5 C s 40 4.933595 2 C px
101 4.606815 4 C s 97 4.504506 4 C s
Vector 161 Occ=0.000000D+00 E= 1.934036D+00
MO Center= -6.2D-01, -4.9D-01, 8.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.406780 6 C s 43 -3.331825 2 C s
72 2.985844 3 C s 130 -2.297279 5 C s
83 2.266976 3 C dxy 73 2.119407 3 C px
160 -1.810003 6 C px 45 1.793562 2 C py
189 -1.656993 7 C px 172 1.636945 6 C dyy
Vector 162 Occ=0.000000D+00 E= 1.950944D+00
MO Center= -2.6D-01, -3.3D-01, 6.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.323485 6 C s 39 5.299113 2 C s
68 -5.029235 3 C s 159 -4.771547 6 C s
126 -4.091643 5 C s 184 -3.511260 7 C s
40 3.287740 2 C px 185 -3.098430 7 C px
43 3.045061 2 C s 186 -2.992555 7 C py
Vector 163 Occ=0.000000D+00 E= 2.029739D+00
MO Center= -6.7D-01, -3.3D-01, -9.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.485152 7 C s 68 -3.951125 3 C s
72 -3.722315 3 C s 132 3.439676 5 C py
130 -3.372895 5 C s 160 3.369724 6 C px
56 2.873417 2 C dyy 82 -2.820841 3 C dxx
97 2.721072 4 C s 161 2.681141 6 C py
Vector 164 Occ=0.000000D+00 E= 2.079863D+00
MO Center= -1.3D+00, -2.1D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.271735 2 C s 26 1.703154 1 O dxz
68 1.655596 3 C s 55 1.634983 2 C dxz
188 -1.606905 7 C s 101 -1.330698 4 C s
97 -1.252429 4 C s 231 0.949090 8 O dyz
72 0.910612 3 C s 41 -0.761202 2 C py
Vector 165 Occ=0.000000D+00 E= 2.092625D+00
MO Center= 8.9D-01, 7.2D-01, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.449895 6 C s 68 -5.182871 3 C s
39 4.755590 2 C s 98 -4.729796 4 C px
186 -4.580470 7 C py 184 -4.376891 7 C s
128 4.336535 5 C py 69 -4.188600 3 C px
141 3.986910 5 C dxy 112 -3.753311 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.112469D+00
MO Center= -9.8D-01, -2.1D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.950898 2 C py 101 -2.841476 4 C s
43 2.791695 2 C s 130 -2.748814 5 C s
188 2.360999 7 C s 57 1.970450 2 C dyz
161 1.859313 6 C py 128 -1.689849 5 C py
200 -1.679616 7 C dxz 160 1.616192 6 C px
Vector 167 Occ=0.000000D+00 E= 2.150315D+00
MO Center= 1.0D+00, 1.1D+00, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.763755 4 C s 68 -6.726755 3 C s
112 -5.594376 4 C dxy 83 -5.328468 3 C dxy
141 -3.809383 5 C dxy 126 -3.468004 5 C s
69 -3.286955 3 C px 159 -2.879167 6 C s
39 2.833576 2 C s 40 2.688442 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164685D+00
MO Center= 1.5D+00, 1.3D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.459188 5 C s 155 -8.618768 6 C s
97 -8.332860 4 C s 68 5.520504 3 C s
143 5.470643 5 C dyy 130 5.148461 5 C s
157 -4.975826 6 C py 39 -4.612402 2 C s
127 -4.415418 5 C px 99 4.320004 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257387D+00
MO Center= -1.6D-01, -3.6D-01, 1.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.144950 4 C s 155 9.013234 6 C s
68 -8.728862 3 C s 43 -8.451181 2 C s
40 7.742473 2 C px 126 -7.704624 5 C s
97 6.943896 4 C s 188 6.653588 7 C s
186 -5.730896 7 C py 39 5.512409 2 C s
Vector 170 Occ=0.000000D+00 E= 2.364052D+00
MO Center= 9.2D-02, 4.1D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.502972 11 H s 114 -7.337415 4 C dyy
244 -7.022110 10 H s 112 -6.581231 4 C dxy
83 -6.038969 3 C dxy 93 -5.942100 4 C s
97 5.831304 4 C s 85 5.390862 3 C dyy
68 -4.523153 3 C s 64 4.491851 3 C s
Vector 171 Occ=0.000000D+00 E= 2.370538D+00
MO Center= -5.3D-01, -6.5D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.831311 11 H s 114 4.444056 4 C dyy
140 -4.344784 5 C dxx 93 3.845748 4 C s
264 3.714024 12 H s 112 3.605663 4 C dxy
122 -3.286890 5 C s 126 3.248697 5 C s
130 -3.260840 5 C s 97 -3.199395 4 C s
Vector 172 Occ=0.000000D+00 E= 2.392381D+00
MO Center= -3.8D-01, -6.5D-02, -3.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.544828 5 C dxx 264 -7.455795 12 H s
122 6.740498 5 C s 130 6.162542 5 C s
114 -5.513662 4 C dyy 172 -5.535405 6 C dyy
254 5.446225 11 H s 126 -5.314196 5 C s
93 -5.068399 4 C s 274 4.630526 13 H s
Vector 173 Occ=0.000000D+00 E= 2.489539D+00
MO Center= -1.1D+00, 1.5D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.454858 1 O s 101 -9.205565 4 C s
140 8.386949 5 C dxx 43 7.705572 2 C s
264 -7.439286 12 H s 234 -7.072697 9 H s
274 6.465544 13 H s 126 -5.872958 5 C s
172 -5.784857 6 C dyy 122 5.735194 5 C s
Vector 174 Occ=0.000000D+00 E= 2.535704D+00
MO Center= -8.5D-01, 1.0D-02, 7.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.724695 1 O s 126 5.869081 5 C s
140 -4.894477 5 C dxx 264 4.693743 12 H s
155 -3.889938 6 C s 130 3.783462 5 C s
254 -3.779924 11 H s 112 3.640612 4 C dxy
39 -3.351775 2 C s 72 -3.350233 3 C s
Vector 175 Occ=0.000000D+00 E= 2.640091D+00
MO Center= -7.7D-01, 4.3D-01, 7.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.690044 3 C s 83 11.378653 3 C dxy
97 -10.652416 4 C s 39 -10.046349 2 C s
126 10.018233 5 C s 130 -10.023811 5 C s
244 9.915040 10 H s 112 9.110841 4 C dxy
254 -8.469368 11 H s 155 -8.375555 6 C s
Vector 176 Occ=0.000000D+00 E= 2.700130D+00
MO Center= -5.5D-01, -1.1D-01, 4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.315885 6 C dxy 274 7.510848 13 H s
10 -6.849612 1 O s 199 6.861166 7 C dxy
126 -6.638037 5 C s 264 -6.115612 12 H s
140 6.042900 5 C dxx 155 5.708398 6 C s
172 -4.258696 6 C dyy 72 -3.858893 3 C s
Vector 177 Occ=0.000000D+00 E= 2.798658D+00
MO Center= 5.1D-01, 3.9D-01, -5.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.119577 5 C s 10 0.721537 1 O s
67 0.631088 3 C pz 170 -0.624114 6 C dxy
188 -0.622341 7 C s 125 0.601133 5 C pz
38 0.595950 2 C pz 96 0.581013 4 C pz
101 -0.582745 4 C s 63 -0.570039 3 C pz
Vector 178 Occ=0.000000D+00 E= 2.809379D+00
MO Center= -9.4D-01, -9.3D-01, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.132248 2 C s 188 -6.761843 7 C s
155 6.598650 6 C s 159 -5.600948 6 C s
199 4.645184 7 C dxy 72 4.327126 3 C s
126 -4.312123 5 C s 170 4.248427 6 C dxy
68 -3.584833 3 C s 213 -3.355783 8 O s
Vector 179 Occ=0.000000D+00 E= 2.832412D+00
MO Center= -7.3D-01, -1.5D+00, 6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.981243 8 O s 186 6.953775 7 C py
39 -5.685642 2 C s 10 -5.219210 1 O s
215 5.039551 8 O py 40 -4.690308 2 C px
155 -4.453756 6 C s 180 -4.437063 7 C s
185 4.419464 7 C px 201 -4.183020 7 C dyy
Vector 180 Occ=0.000000D+00 E= 2.933052D+00
MO Center= -1.3D+00, 7.2D-02, 6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.337127 6 C s 101 -5.050225 4 C s
188 -4.917327 7 C s 189 -4.283381 7 C px
54 3.023058 2 C dxy 201 2.631983 7 C dyy
213 -2.376411 8 O s 44 2.202155 2 C px
130 2.206560 5 C s 68 -1.965924 3 C s
Vector 181 Occ=0.000000D+00 E= 2.978168D+00
MO Center= 1.0D+00, 5.9D-01, -8.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.004553 7 C s 101 1.694605 4 C s
159 -1.282720 6 C s 125 1.147613 5 C pz
189 1.124526 7 C px 68 1.073997 3 C s
44 -0.935712 2 C px 130 -0.920183 5 C s
67 -0.904500 3 C pz 121 -0.851344 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990712D+00
MO Center= 1.4D+00, 9.2D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.316002 5 C s 254 3.185866 11 H s
264 2.961071 12 H s 213 -2.865059 8 O s
101 2.701970 4 C s 184 2.608505 7 C s
244 2.360047 10 H s 188 -2.249338 7 C s
40 -2.158228 2 C px 10 -2.015672 1 O s
Vector 183 Occ=0.000000D+00 E= 2.994077D+00
MO Center= 1.1D+00, 7.5D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.206577 4 C s 96 1.220903 4 C pz
188 1.137855 7 C s 68 1.130289 3 C s
159 -1.070268 6 C s 244 0.952345 10 H s
10 -0.914480 1 O s 40 -0.900359 2 C px
92 -0.892279 4 C pz 154 -0.847608 6 C pz
Vector 184 Occ=0.000000D+00 E= 3.015368D+00
MO Center= 4.4D-02, 3.0D-02, -2.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.267444 2 C pz 154 -0.951084 6 C pz
34 -0.899823 2 C pz 150 0.708002 6 C pz
43 0.594782 2 C s 188 -0.547295 7 C s
67 -0.512538 3 C pz 84 0.460638 3 C dxz
200 0.434090 7 C dxz 183 0.420960 7 C pz
Vector 185 Occ=0.000000D+00 E= 3.076974D+00
MO Center= -1.8D-01, -3.2D-01, 2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.001442 4 C s 68 1.747167 3 C s
188 1.598558 7 C s 183 1.399081 7 C pz
159 -1.163494 6 C s 44 -0.995638 2 C px
130 -0.991643 5 C s 244 0.990023 10 H s
155 -0.963239 6 C s 179 -0.957969 7 C pz
Vector 186 Occ=0.000000D+00 E= 3.133345D+00
MO Center= 1.0D+00, 4.7D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.873744 2 C s 186 -3.945340 7 C py
264 3.655417 12 H s 184 -3.582670 7 C s
244 -3.271582 10 H s 127 -3.016164 5 C px
130 2.937309 5 C s 274 2.892104 13 H s
254 -2.850240 11 H s 40 2.771329 2 C px
Vector 187 Occ=0.000000D+00 E= 3.160797D+00
MO Center= 2.7D-01, 2.2D-01, -3.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.625657 2 C s 159 -6.534124 6 C s
189 4.052745 7 C px 160 3.366385 6 C px
155 2.906261 6 C s 190 -2.381349 7 C py
188 1.807904 7 C s 45 -1.748188 2 C py
186 -1.745649 7 C py 274 1.665538 13 H s
Vector 188 Occ=0.000000D+00 E= 3.200472D+00
MO Center= 1.1D+00, 4.8D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.850415 3 C s 155 5.744658 6 C s
70 -3.816886 3 C py 244 3.744250 10 H s
274 3.725179 13 H s 157 3.621602 6 C py
39 -2.883062 2 C s 97 -2.877171 4 C s
254 -2.813954 11 H s 127 2.778331 5 C px
Vector 189 Occ=0.000000D+00 E= 3.266581D+00
MO Center= 5.5D-01, 3.6D-01, -5.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.676090 2 C s 159 -0.926101 6 C s
39 0.783190 2 C s 109 0.751714 4 C dyz
80 0.733677 3 C dyz 165 0.644874 6 C dxz
138 -0.615042 5 C dyz 183 0.593724 7 C pz
14 -0.588247 1 O s 189 0.576708 7 C px
Vector 190 Occ=0.000000D+00 E= 3.270338D+00
MO Center= 6.7D-01, 4.2D-01, -7.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.208507 2 C s 159 -1.132310 6 C s
39 1.036415 2 C s 14 -0.828218 1 O s
126 0.824309 5 C s 155 -0.811252 6 C s
107 -0.770683 4 C dxz 78 0.749615 3 C dxz
189 0.744945 7 C px 167 0.722372 6 C dyz
Vector 191 Occ=0.000000D+00 E= 3.297813D+00
MO Center= 6.5D-01, 3.6D-01, -6.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.922982 5 C pz 38 0.879686 2 C pz
67 -0.877197 3 C pz 154 0.875664 6 C pz
96 0.841497 4 C pz 115 -0.802909 4 C dyz
202 -0.762386 7 C dyz 173 0.740682 6 C dyz
55 0.699436 2 C dxz 142 0.689666 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.330035D+00
MO Center= -3.7D-01, 7.2D-02, 4.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.931789 1 O s 43 4.659075 2 C s
159 -4.451897 6 C s 213 4.130811 8 O s
14 -2.796183 1 O s 68 -2.597801 3 C s
27 -1.700896 1 O dyy 130 1.665474 5 C s
29 -1.617873 1 O dzz 45 -1.624411 2 C py
Vector 193 Occ=0.000000D+00 E= 3.405091D+00
MO Center= 5.0D-01, 2.3D-01, -5.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.436452 4 C s 101 -1.836962 4 C s
10 -1.695381 1 O s 159 1.695260 6 C s
184 1.680960 7 C s 155 1.413965 6 C s
132 1.113597 5 C py 72 -1.063529 3 C s
39 1.023784 2 C s 130 -1.025469 5 C s
Vector 194 Occ=0.000000D+00 E= 3.422269D+00
MO Center= 1.8D-01, 1.7D-01, -2.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.001318 1 O s 213 4.762381 8 O s
43 4.130668 2 C s 126 3.622189 5 C s
159 -2.791458 6 C s 14 -2.250144 1 O s
157 -2.175444 6 C py 186 1.941191 7 C py
155 -1.857159 6 C s 189 1.816873 7 C px
Vector 195 Occ=0.000000D+00 E= 3.477399D+00
MO Center= 6.9D-01, 2.2D-01, -7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.493352 3 C s 43 4.434602 2 C s
184 3.561961 7 C s 213 2.684674 8 O s
70 2.419471 3 C py 160 2.173160 6 C px
97 1.943094 4 C s 186 1.859151 7 C py
131 -1.736473 5 C px 101 -1.720097 4 C s
Vector 196 Occ=0.000000D+00 E= 3.482943D+00
MO Center= 8.0D-01, 4.8D-01, -7.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.819868 5 C s 68 2.643242 3 C s
155 -2.272298 6 C s 39 -2.173869 2 C s
213 1.988184 8 O s 188 1.784055 7 C s
43 -1.311075 2 C s 130 -1.242536 5 C s
70 -1.036084 3 C py 186 1.038697 7 C py
Vector 197 Occ=0.000000D+00 E= 3.487238D+00
MO Center= -2.8D-02, -4.3D-01, 5.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.109247 8 O s 155 10.700104 6 C s
68 -9.031031 3 C s 39 8.769671 2 C s
126 -8.351872 5 C s 188 -8.091192 7 C s
43 7.955977 2 C s 186 -6.707451 7 C py
184 -6.578688 7 C s 40 5.188723 2 C px
Vector 198 Occ=0.000000D+00 E= 3.494056D+00
MO Center= 6.5D-01, 5.4D-01, -6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.448414 6 C s 213 -2.235995 8 O s
126 -2.082672 5 C s 39 1.852921 2 C s
68 -1.350999 3 C s 184 -1.307986 7 C s
186 -1.297682 7 C py 157 1.095438 6 C py
188 -1.093447 7 C s 115 -0.856432 4 C dyz
Vector 199 Occ=0.000000D+00 E= 3.501862D+00
MO Center= 1.5D-01, 1.6D-01, -1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.474391 1 O s 43 7.164572 2 C s
184 -6.755120 7 C s 97 6.486561 4 C s
213 -5.509800 8 O s 68 -5.468704 3 C s
40 5.168373 2 C px 155 4.822728 6 C s
159 -4.311343 6 C s 185 -3.505572 7 C px
Vector 200 Occ=0.000000D+00 E= 3.536426D+00
MO Center= 4.0D-01, -7.2D-02, -4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.694072 2 C s 126 -2.816497 5 C s
213 -1.610844 8 O s 159 1.317916 6 C s
186 -1.129405 7 C py 155 -1.114957 6 C s
68 1.077732 3 C s 98 0.990872 4 C px
264 0.981995 12 H s 43 -0.920068 2 C s
Vector 201 Occ=0.000000D+00 E= 3.560873D+00
MO Center= 1.5D-01, 3.4D-01, -2.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.600390 2 C s 126 -5.762200 5 C s
213 -5.505443 8 O s 10 4.957405 1 O s
40 4.545546 2 C px 97 4.364631 4 C s
184 -4.196004 7 C s 186 -4.042249 7 C py
70 3.623438 3 C py 43 3.301153 2 C s
Vector 202 Occ=0.000000D+00 E= 3.564414D+00
MO Center= 9.3D-01, 6.2D-01, -9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.890419 6 C s 101 -2.946181 4 C s
155 -2.355416 6 C s 68 2.032207 3 C s
186 2.002896 7 C py 132 1.833757 5 C py
72 -1.532587 3 C s 213 1.480572 8 O s
40 -1.450323 2 C px 102 -1.429186 4 C px
Vector 203 Occ=0.000000D+00 E= 3.574037D+00
MO Center= 6.2D-01, 7.6D-01, -6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.244056 3 C s 130 4.446449 5 C s
103 4.328462 4 C py 101 -3.930092 4 C s
184 -3.171094 7 C s 41 -2.968931 2 C py
70 -2.913613 3 C py 188 -2.920943 7 C s
159 2.871811 6 C s 155 -2.744285 6 C s
Vector 204 Occ=0.000000D+00 E= 3.579088D+00
MO Center= 2.4D-01, 6.4D-02, -1.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.410457 4 C s 101 -1.971510 4 C s
43 1.884270 2 C s 10 1.495930 1 O s
155 -1.352822 6 C s 39 1.184704 2 C s
132 1.057826 5 C py 69 -1.030351 3 C px
126 -1.027477 5 C s 70 0.996071 3 C py
Vector 205 Occ=0.000000D+00 E= 3.589334D+00
MO Center= 1.1D+00, -3.5D-02, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.168591 2 C s 155 -5.477833 6 C s
159 -5.399081 6 C s 160 4.438476 6 C px
72 -3.983291 3 C s 130 3.930410 5 C s
126 3.621165 5 C s 157 -3.634754 6 C py
213 3.588638 8 O s 131 -3.538126 5 C px
Vector 206 Occ=0.000000D+00 E= 3.672585D+00
MO Center= 4.6D-01, 2.6D-01, -4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.992355 3 C s 213 -3.858506 8 O s
186 -3.705522 7 C py 40 3.443433 2 C px
68 -3.346304 3 C s 132 -3.320916 5 C py
188 -3.248700 7 C s 39 2.796151 2 C s
102 2.444101 4 C px 185 -2.394645 7 C px
Vector 207 Occ=0.000000D+00 E= 3.682786D+00
MO Center= 6.6D-01, 1.8D-01, -6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.397352 6 C s 43 -4.903237 2 C s
40 -3.054549 2 C px 130 -2.629471 5 C s
45 2.610078 2 C py 101 -2.583367 4 C s
127 2.339855 5 C px 189 -2.065001 7 C px
73 1.839085 3 C px 186 1.833860 7 C py
Vector 208 Occ=0.000000D+00 E= 3.706766D+00
MO Center= 1.3D-01, 2.9D-01, -2.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.151277 4 C s 126 -4.175764 5 C s
68 -3.862316 3 C s 184 -3.859174 7 C s
159 3.659388 6 C s 155 3.337994 6 C s
72 3.108361 3 C s 101 -2.835737 4 C s
130 -2.684747 5 C s 213 -2.324957 8 O s
Vector 209 Occ=0.000000D+00 E= 3.723617D+00
MO Center= 6.5D-01, -3.7D-02, -5.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.055137 4 C s 184 -1.464272 7 C s
68 -1.340012 3 C s 159 1.331125 6 C s
126 -1.288243 5 C s 101 -1.262678 4 C s
200 1.214017 7 C dxz 194 -1.150800 7 C dxz
130 -1.050047 5 C s 155 1.049184 6 C s
Vector 210 Occ=0.000000D+00 E= 3.740335D+00
MO Center= 8.3D-01, 3.8D-01, -8.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.116514 2 C dxz 173 -0.953821 6 C dyz
49 -0.928581 2 C dxz 142 -0.925545 5 C dxz
167 0.862379 6 C dyz 129 0.800132 5 C pz
136 0.800583 5 C dxz 97 0.775255 4 C s
115 0.688522 4 C dyz 84 -0.652216 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.751138D+00
MO Center= -3.3D-03, 1.0D-01, -8.7D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.298268 7 C s 97 -6.630537 4 C s
155 -4.921827 6 C s 126 4.835722 5 C s
101 4.266538 4 C s 68 4.101600 3 C s
274 -3.510748 13 H s 130 3.373667 5 C s
72 -3.325837 3 C s 159 -2.786977 6 C s
Vector 212 Occ=0.000000D+00 E= 3.754151D+00
MO Center= 4.6D-01, 3.0D-01, -5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.529915 2 C s 244 -2.384863 10 H s
83 -1.852682 3 C dxy 274 -1.836125 13 H s
68 -1.455203 3 C s 153 -1.455635 6 C py
64 1.366918 3 C s 66 1.363367 3 C py
151 1.240616 6 C s 85 1.217915 3 C dyy
Vector 213 Occ=0.000000D+00 E= 3.767031D+00
MO Center= 4.1D-01, 2.1D-01, -3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.279220 7 C s 97 -2.524309 4 C s
39 -2.485969 2 C s 68 2.365445 3 C s
10 1.738268 1 O s 101 1.740007 4 C s
130 1.661691 5 C s 186 1.668405 7 C py
72 -1.557383 3 C s 155 -1.558114 6 C s
Vector 214 Occ=0.000000D+00 E= 3.802694D+00
MO Center= 4.4D-01, 4.5D-01, -4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.249344 5 C s 97 13.830266 4 C s
155 9.339115 6 C s 68 -7.739922 3 C s
99 -5.860555 4 C py 127 5.695622 5 C px
184 -5.403283 7 C s 39 4.773941 2 C s
157 4.259448 6 C py 69 -4.137090 3 C px
Vector 215 Occ=0.000000D+00 E= 3.860871D+00
MO Center= 5.5D-01, 2.9D-02, -6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.730414 6 C s 184 -7.568569 7 C s
39 5.705901 2 C s 185 -4.396582 7 C px
126 -4.194081 5 C s 254 4.068085 11 H s
130 -3.790076 5 C s 156 -3.554471 6 C px
68 -3.469712 3 C s 244 -3.218442 10 H s
Vector 216 Occ=0.000000D+00 E= 3.868339D+00
MO Center= 5.4D-01, 2.7D-01, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.742404 2 C dxz 202 -1.668784 7 C dyz
142 1.570767 5 C dxz 86 1.447962 3 C dyz
115 -1.444122 4 C dyz 173 1.361655 6 C dyz
129 -1.015388 5 C pz 155 1.017101 6 C s
71 -1.008179 3 C pz 158 1.001669 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.881584D+00
MO Center= 5.0D-01, 3.8D-01, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.061469 3 C s 39 -8.461694 2 C s
97 -8.036954 4 C s 126 5.052354 5 C s
188 -4.907079 7 C s 155 -4.258630 6 C s
130 3.930901 5 C s 184 3.871854 7 C s
122 -3.656835 5 C s 264 3.553592 12 H s
Vector 218 Occ=0.000000D+00 E= 3.892340D+00
MO Center= 2.5D-01, 5.5D-01, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.468496 5 C s 39 -4.027217 2 C s
184 4.023686 7 C s 186 3.471605 7 C py
97 -3.090860 4 C s 40 -2.981008 2 C px
155 -2.986924 6 C s 99 2.528655 4 C py
68 2.152221 3 C s 127 -2.008092 5 C px
Vector 219 Occ=0.000000D+00 E= 3.917472D+00
MO Center= 4.9D-01, 4.3D-01, -5.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.513822 3 C s 126 6.162882 5 C s
155 -5.823040 6 C s 97 -5.593812 4 C s
39 -5.123135 2 C s 184 5.086363 7 C s
188 4.215723 7 C s 70 -4.025555 3 C py
93 3.506149 4 C s 160 3.361517 6 C px
Vector 220 Occ=0.000000D+00 E= 3.926887D+00
MO Center= 3.6D-01, 3.1D-01, -3.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.910680 7 C s 39 4.751008 2 C s
186 -3.532653 7 C py 68 -2.816230 3 C s
72 -2.719749 3 C s 40 2.665876 2 C px
112 -2.649074 4 C dxy 160 2.530121 6 C px
132 2.482541 5 C py 54 -2.405026 2 C dxy
Vector 221 Occ=0.000000D+00 E= 3.983205D+00
MO Center= -1.7D+00, 8.4D-01, 4.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.017484 2 C s 184 -5.649786 7 C s
155 5.246055 6 C s 68 -5.131738 3 C s
97 4.149587 4 C s 126 -3.943147 5 C s
40 3.442385 2 C px 186 -2.981311 7 C py
43 -2.535739 2 C s 101 2.505890 4 C s
Vector 222 Occ=0.000000D+00 E= 4.027841D+00
MO Center= 6.0D-01, 3.3D-01, -7.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -16.926299 7 C s 39 16.038543 2 C s
97 12.437009 4 C s 68 -12.206833 3 C s
155 12.254743 6 C s 126 -11.430166 5 C s
112 8.581724 4 C dxy 186 -7.353564 7 C py
40 6.952514 2 C px 170 -6.976762 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.056356D+00
MO Center= 4.7D-01, 3.3D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.629408 7 C s 72 5.340377 3 C s
132 -4.363418 5 C py 159 -4.291382 6 C s
43 3.723006 2 C s 54 -3.712898 2 C dxy
102 3.652608 4 C px 141 -3.272745 5 C dxy
128 2.697585 5 C py 185 2.590489 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097340D+00
MO Center= 1.2D+00, 1.3D+00, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.650455 10 H pz 159 0.623974 6 C s
269 -0.613965 12 H pz 259 -0.586894 11 H pz
252 0.516710 10 H pz 85 -0.482368 3 C dyy
272 0.477168 12 H pz 86 -0.474285 3 C dyz
114 0.471015 4 C dyy 244 0.468898 10 H s
Vector 225 Occ=0.000000D+00 E= 4.138073D+00
MO Center= 9.2D-01, 1.1D+00, -8.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.948487 5 C s 249 0.785833 10 H pz
142 -0.715421 5 C dxz 188 -0.718087 7 C s
269 -0.709663 12 H pz 43 0.702681 2 C s
252 -0.690853 10 H pz 136 0.675711 5 C dxz
272 0.620756 12 H pz 86 0.605313 3 C dyz
Vector 226 Occ=0.000000D+00 E= 4.163466D+00
MO Center= 1.5D+00, 9.4D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.855609 11 H pz 115 0.800566 4 C dyz
262 -0.795437 11 H pz 109 -0.717387 4 C dyz
279 -0.645196 13 H pz 43 -0.632222 2 C s
173 0.587424 6 C dyz 167 -0.578280 6 C dyz
282 0.571327 13 H pz 86 -0.384876 3 C dyz
Vector 227 Occ=0.000000D+00 E= 4.184838D+00
MO Center= -4.6D-01, 4.3D-01, 1.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.233376 2 C s 68 6.560025 3 C s
130 5.995671 5 C s 155 -5.387234 6 C s
97 -4.755954 4 C s 126 4.756124 5 C s
39 -4.170814 2 C s 188 -3.759209 7 C s
101 -3.411465 4 C s 159 -3.019770 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189559D+00
MO Center= 1.8D+00, -1.7D-01, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.949372 3 C s 155 -1.715924 6 C s
126 1.595254 5 C s 97 -1.521678 4 C s
43 1.488372 2 C s 39 -1.443650 2 C s
130 1.288370 5 C s 184 1.108032 7 C s
101 -0.852180 4 C s 188 -0.799554 7 C s
Vector 229 Occ=0.000000D+00 E= 4.211469D+00
MO Center= 1.0D-01, 2.2D-01, -3.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.002078 2 C s 126 -11.574874 5 C s
68 -10.715584 3 C s 155 10.366456 6 C s
97 9.366396 4 C s 184 -9.411906 7 C s
159 -5.246951 6 C s 70 4.412955 3 C py
43 4.269077 2 C s 40 4.167803 2 C px
Vector 230 Occ=0.000000D+00 E= 4.245885D+00
MO Center= 2.9D-01, 8.0D-01, -6.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.603435 4 C s 254 5.040839 11 H s
184 -4.973062 7 C s 68 -4.479264 3 C s
93 -4.022873 4 C s 112 -4.016987 4 C dxy
114 -3.778608 4 C dyy 39 2.982702 2 C s
101 -2.728902 4 C s 244 -2.541213 10 H s
Vector 231 Occ=0.000000D+00 E= 4.266129D+00
MO Center= 6.9D-01, 4.1D-01, -8.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -3.463521 12 H s 97 3.375994 4 C s
126 -3.258258 5 C s 140 3.187798 5 C dxx
254 2.938155 11 H s 274 -2.784748 13 H s
114 -2.718023 4 C dyy 244 2.614630 10 H s
122 2.265221 5 C s 83 2.082397 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.284340D+00
MO Center= 7.1D-01, 5.6D-01, -9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.496372 6 C s 126 8.451730 5 C s
184 7.196855 7 C s 39 -5.032725 2 C s
97 -4.934681 4 C s 274 -4.948036 13 H s
188 4.795098 7 C s 140 -4.615003 5 C dxx
264 4.557830 12 H s 122 -4.364866 5 C s
Vector 233 Occ=0.000000D+00 E= 4.321293D+00
MO Center= 2.0D-01, 1.8D-01, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.110141 4 C s 68 4.809175 3 C s
170 3.762894 6 C dxy 184 3.540778 7 C s
159 -3.203509 6 C s 39 -2.753677 2 C s
101 2.709885 4 C s 126 2.612425 5 C s
199 2.577138 7 C dxy 155 -2.326980 6 C s
Vector 234 Occ=0.000000D+00 E= 4.371787D+00
MO Center= 8.1D-01, 6.9D-01, -9.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.046137 4 C s 68 -7.224225 3 C s
101 -5.174204 4 C s 43 5.008330 2 C s
64 4.238228 3 C s 126 -4.135784 5 C s
155 4.106032 6 C s 184 -4.032319 7 C s
93 -3.995436 4 C s 82 3.445388 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.401782D+00
MO Center= -1.0D-01, 6.8D-01, -4.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.315109 5 C s 68 7.979659 3 C s
155 -5.984234 6 C s 39 -5.812702 2 C s
97 -5.447472 4 C s 130 -3.881347 5 C s
93 3.237311 4 C s 122 -2.842981 5 C s
188 2.850531 7 C s 41 -2.782282 2 C py
Vector 236 Occ=0.000000D+00 E= 4.422031D+00
MO Center= -2.9D-01, 8.0D-01, -3.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.701578 4 C s 72 -3.247769 3 C s
99 -3.082792 4 C py 128 -2.805104 5 C py
68 -2.757918 3 C s 73 -2.696234 3 C px
130 2.556491 5 C s 70 2.514062 3 C py
126 -2.506203 5 C s 93 -2.374930 4 C s
Vector 237 Occ=0.000000D+00 E= 4.430583D+00
MO Center= 1.1D+00, 1.3D+00, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.787201 5 C py 126 3.627426 5 C s
98 -3.497039 4 C px 39 3.460487 2 C s
69 -3.447318 3 C px 184 -3.391361 7 C s
68 -3.330729 3 C s 101 3.261600 4 C s
143 -3.155007 5 C dyy 40 2.988532 2 C px
Vector 238 Occ=0.000000D+00 E= 4.506940D+00
MO Center= 4.7D-01, 4.0D-01, -4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.409174 2 C s 159 -7.080936 6 C s
155 5.781228 6 C s 39 -5.581051 2 C s
188 -5.526167 7 C s 126 -4.817442 5 C s
130 4.550548 5 C s 128 4.476618 5 C py
170 -4.434913 6 C dxy 41 -4.410111 2 C py
Vector 239 Occ=0.000000D+00 E= 4.532095D+00
MO Center= 8.4D-01, 6.3D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.145938 3 C s 128 4.530499 5 C py
41 -4.501824 2 C py 130 -4.360868 5 C s
98 -4.230743 4 C px 274 4.245513 13 H s
185 4.093601 7 C px 264 -3.948903 12 H s
83 3.922851 3 C dxy 69 -3.832078 3 C px
Vector 240 Occ=0.000000D+00 E= 4.575813D+00
MO Center= 4.5D-01, 3.7D-02, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.061997 11 H s 112 -5.387450 4 C dxy
114 -5.138232 4 C dyy 244 -4.127034 10 H s
83 -4.075238 3 C dxy 264 -4.045743 12 H s
140 3.993140 5 C dxx 184 -3.804712 7 C s
85 3.322534 3 C dyy 101 3.265898 4 C s
Vector 241 Occ=0.000000D+00 E= 4.726999D+00
MO Center= 3.4D-01, 2.4D-01, -3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.683727 7 C s 39 7.558941 2 C s
56 -7.067021 2 C dyy 93 -6.246984 4 C s
122 6.254219 5 C s 199 -6.026747 7 C dxy
64 5.858993 3 C s 151 -5.586734 6 C s
126 -5.513904 5 C s 97 5.443552 4 C s
Vector 242 Occ=0.000000D+00 E= 4.835748D+00
MO Center= 1.4D+00, 4.5D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.703976 5 C s 244 2.703555 10 H s
97 2.659513 4 C s 264 -2.439007 12 H s
159 2.415431 6 C s 83 2.255835 3 C dxy
68 -2.029081 3 C s 188 -1.912558 7 C s
160 -1.872618 6 C px 43 -1.824507 2 C s
Vector 243 Occ=0.000000D+00 E= 4.880265D+00
MO Center= 4.4D-01, 8.4D-01, -4.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.387394 3 C s 188 -4.752449 7 C s
155 -4.334554 6 C s 130 4.190014 5 C s
43 3.794798 2 C s 170 3.670995 6 C dxy
83 -3.153148 3 C dxy 40 -2.329036 2 C px
274 2.245185 13 H s 101 -2.208908 4 C s
Vector 244 Occ=0.000000D+00 E= 5.067049D+00
MO Center= 9.2D-01, -1.9D-01, -9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.901991 6 C dxy 39 -2.185161 2 C s
274 1.992803 13 H s 264 -1.945116 12 H s
130 -1.784947 5 C s 101 -1.747854 4 C s
35 1.717185 2 C s 199 1.692066 7 C dxy
254 -1.691564 11 H s 85 -1.545522 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.198432D+00
MO Center= -1.7D+00, 1.5D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.198761 2 C s 188 -2.758603 7 C s
159 -2.181142 6 C s 72 1.414920 3 C s
9 1.364389 1 O pz 130 1.279635 5 C s
102 1.168729 4 C px 5 -1.095892 1 O pz
74 1.086693 3 C py 132 -1.055373 5 C py
Vector 246 Occ=0.000000D+00 E= 5.234281D+00
MO Center= 1.5D-01, 4.6D-01, -1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.703025 2 C s 159 -4.587747 6 C s
189 2.174622 7 C px 54 -1.860781 2 C dxy
37 -1.748888 2 C py 66 -1.535832 3 C py
190 -1.329306 7 C py 68 1.209436 3 C s
41 -1.196962 2 C py 95 -1.179731 4 C py
Vector 247 Occ=0.000000D+00 E= 5.255124D+00
MO Center= 9.8D-01, 9.8D-01, -9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.082122 5 C s 73 -1.718734 3 C px
161 -1.599806 6 C py 131 -1.453524 5 C px
65 1.438677 3 C px 83 -1.398154 3 C dxy
94 1.378363 4 C px 112 -1.275639 4 C dxy
74 1.213811 3 C py 64 1.178704 3 C s
Vector 248 Occ=0.000000D+00 E= 5.315031D+00
MO Center= -8.6D-01, -1.9D+00, 8.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.530238 8 O pz 191 -1.360031 7 C pz
208 -1.222041 8 O pz 46 1.080806 2 C pz
216 -1.052700 8 O pz 220 0.709543 8 O pz
162 0.670853 6 C pz 75 -0.534888 3 C pz
9 -0.457815 1 O pz 187 0.413005 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363791D+00
MO Center= 1.2D+00, 6.5D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.083956 2 C s 114 -3.873998 4 C dyy
159 -3.593526 6 C s 140 3.350987 5 C dxx
254 2.975669 11 H s 83 -2.637329 3 C dxy
85 2.494388 3 C dyy 170 2.481360 6 C dxy
264 -2.349657 12 H s 93 -2.281438 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383109D+00
MO Center= 1.1D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -3.963940 5 C dxx 112 3.773448 4 C dxy
264 3.229054 12 H s 254 -2.916280 11 H s
172 2.836745 6 C dyy 43 2.736571 2 C s
159 -2.530556 6 C s 122 -2.099849 5 C s
141 -2.083744 5 C dxy 151 2.022140 6 C s
Vector 251 Occ=0.000000D+00 E= 5.642023D+00
MO Center= -5.0D-01, -1.5D+00, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.513437 7 C s 43 4.103992 2 C s
185 -3.865518 7 C px 159 -3.656629 6 C s
41 3.616948 2 C py 189 3.521788 7 C px
72 -3.312044 3 C s 160 3.295809 6 C px
156 -3.236018 6 C px 54 2.317690 2 C dxy
Vector 252 Occ=0.000000D+00 E= 5.897446D+00
MO Center= -1.9D+00, 3.2D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.945990 7 C s 186 3.130554 7 C py
40 -2.993983 2 C px 188 -2.777635 7 C s
155 -2.740052 6 C s 68 2.638494 3 C s
39 -2.464970 2 C s 83 -2.354795 3 C dxy
130 2.241023 5 C s 69 2.179756 3 C px
Vector 253 Occ=0.000000D+00 E= 6.256875D+00
MO Center= -1.9D+00, 1.7D-01, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.120775 3 C s 83 -2.032138 3 C dxy
72 -1.950676 3 C s 56 1.790067 2 C dyy
159 -1.715528 6 C s 188 1.656163 7 C s
7 1.478115 1 O px 97 -1.479572 4 C s
101 1.436800 4 C s 8 -1.341433 1 O py
Vector 254 Occ=0.000000D+00 E= 6.533004D+00
MO Center= -7.5D-01, -1.6D+00, 7.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.618394 3 C s 199 -4.477161 7 C dxy
39 4.330091 2 C s 101 4.030231 4 C s
155 3.916023 6 C s 43 -3.722026 2 C s
40 3.333696 2 C px 184 -3.314555 7 C s
170 -2.970531 6 C dxy 126 -2.857845 5 C s
Vector 255 Occ=0.000000D+00 E= 7.045861D+00
MO Center= -9.8D-01, -1.7D+00, 9.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.532087 8 O dxz 225 -0.853896 8 O dyz
229 -0.790011 8 O dxz 22 0.699165 1 O dyz
231 0.439601 8 O dyz 200 0.416755 7 C dxz
28 -0.407342 1 O dyz 188 0.374403 7 C s
10 0.317120 1 O s 83 -0.297558 3 C dxy
Vector 256 Occ=0.000000D+00 E= 7.081801D+00
MO Center= -1.9D+00, -1.4D-01, 2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.587650 1 O dyz 28 -0.978961 1 O dyz
41 0.659870 2 C py 43 0.595138 2 C s
83 -0.596638 3 C dxy 130 -0.577732 5 C s
223 -0.569497 8 O dxz 225 0.560672 8 O dyz
101 -0.540446 4 C s 185 -0.530539 7 C px
Vector 257 Occ=0.000000D+00 E= 7.102270D+00
MO Center= -2.1D+00, 5.8D-02, 2.2D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.821274 1 O dxz 26 -1.166222 1 O dxz
43 -0.951647 2 C s 55 -0.553400 2 C dxz
159 0.510043 6 C s 223 0.456920 8 O dxz
22 -0.433799 1 O dyz 188 0.361635 7 C s
101 0.357405 4 C s 184 0.346183 7 C s
Vector 258 Occ=0.000000D+00 E= 7.143402D+00
MO Center= -7.8D-01, -2.0D+00, 7.3D-02, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.377171 7 C dxy 170 1.905855 6 C dxy
56 1.522924 2 C dyy 68 -1.268662 3 C s
83 -1.254067 3 C dxy 130 1.211752 5 C s
126 -1.174738 5 C s 198 -1.119554 7 C dxx
112 -1.105488 4 C dxy 226 0.933291 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295607D+00
MO Center= -8.7D-01, -1.9D+00, 8.2D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.687032 8 O dyz 231 -1.220591 8 O dyz
223 0.930200 8 O dxz 202 -0.851929 7 C dyz
229 -0.672068 8 O dxz 55 0.543696 2 C dxz
20 -0.533961 1 O dxz 200 -0.487212 7 C dxz
216 -0.475736 8 O pz 26 0.427505 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.382176D+00
MO Center= -1.9D+00, -1.4D-01, 2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.134247 1 O s 184 -1.753652 7 C s
54 1.674108 2 C dxy 12 1.558727 1 O py
188 1.516339 7 C s 234 -1.360738 9 H s
101 -1.346917 4 C s 19 -1.306665 1 O dxy
25 1.156745 1 O dxy 39 -1.100705 2 C s
Vector 261 Occ=0.000000D+00 E= 7.504185D+00
MO Center= -1.8D+00, -4.0D-01, 1.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.402729 1 O s 35 -2.044326 2 C s
40 2.045656 2 C px 68 -1.932756 3 C s
53 -1.758991 2 C dxx 11 1.702530 1 O px
244 -1.536640 10 H s 85 1.420284 3 C dyy
64 1.359137 3 C s 130 1.333556 5 C s
Vector 262 Occ=0.000000D+00 E= 7.565543D+00
MO Center= -1.2D+00, -1.4D+00, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.489779 6 C s 54 2.340072 2 C dxy
43 -1.644697 2 C s 201 1.625791 7 C dyy
39 1.263159 2 C s 222 1.124760 8 O dxy
155 -1.108270 6 C s 198 -1.109058 7 C dxx
199 -1.094496 7 C dxy 228 -1.074515 8 O dxy
Vector 263 Occ=0.000000D+00 E= 7.631574D+00
MO Center= -1.7D+00, -6.1D-01, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.654581 8 O s 184 3.616056 7 C s
155 -3.485882 6 C s 39 -3.290806 2 C s
186 3.084655 7 C py 10 -2.897833 1 O s
43 -2.188237 2 C s 126 2.154490 5 C s
198 -1.998821 7 C dxx 101 1.963369 4 C s
Vector 264 Occ=0.000000D+00 E= 7.719717D+00
MO Center= -1.6D+00, -8.6D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.834164 8 O s 68 5.963959 3 C s
155 -5.622495 6 C s 39 -5.563309 2 C s
184 4.873562 7 C s 40 -4.482731 2 C px
186 4.298466 7 C py 130 -3.883976 5 C s
10 -3.799327 1 O s 188 3.729870 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777191D+00
MO Center= 8.7D-01, 7.4D-01, -8.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.820178 4 C s 64 3.608668 3 C s
122 3.557168 5 C s 97 2.802282 4 C s
39 2.779636 2 C s 151 2.472796 6 C s
126 2.221247 5 C s 155 2.111528 6 C s
101 1.930648 4 C s 35 1.843666 2 C s
Vector 266 Occ=0.000000D+00 E= 8.882800D+00
MO Center= 4.6D-01, 3.7D-01, -4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.948351 3 C s 39 3.866295 2 C s
151 -3.469618 6 C s 122 -3.282136 5 C s
35 3.257012 2 C s 126 -2.852961 5 C s
68 2.069773 3 C s 155 -1.891025 6 C s
81 -1.705212 3 C dzz 76 -1.690979 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932992D+00
MO Center= 2.9D-01, -2.0D-01, -3.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.665826 7 C s 93 -3.217322 4 C s
39 3.047149 2 C s 184 2.865233 7 C s
151 2.819305 6 C s 35 2.678070 2 C s
155 2.628542 6 C s 101 2.308949 4 C s
188 2.207364 7 C s 195 -2.089717 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.089230D+00
MO Center= 5.6D-01, 1.4D-01, -5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.097256 7 C s 188 -5.370099 7 C s
97 5.103618 4 C s 101 -4.457446 4 C s
39 -3.660761 2 C s 180 3.465858 7 C s
93 3.268527 4 C s 43 3.111212 2 C s
155 -3.112122 6 C s 130 2.968653 5 C s
Vector 269 Occ=0.000000D+00 E= 9.133378D+00
MO Center= 4.9D-01, 3.3D-01, -4.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.042915 6 C s 68 -5.932993 3 C s
43 -5.838905 2 C s 39 5.582863 2 C s
130 -5.475842 5 C s 155 -4.762255 6 C s
126 4.433847 5 C s 72 3.703267 3 C s
64 -2.888244 3 C s 45 2.871203 2 C py
Vector 270 Occ=0.000000D+00 E= 9.230717D+00
MO Center= 6.9D-01, 3.4D-01, -7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.873934 4 C s 126 -6.824544 5 C s
68 -6.738987 3 C s 184 -6.696002 7 C s
155 6.424917 6 C s 39 6.334848 2 C s
130 3.020125 5 C s 101 -2.935082 4 C s
188 -2.766789 7 C s 43 2.713606 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791046D+01
MO Center= -1.9D+00, -2.8D-01, 2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.837329 1 O s 10 5.407457 1 O s
209 3.643412 8 O s 43 3.395468 2 C s
213 3.034398 8 O s 18 -2.926027 1 O dxx
23 -2.934444 1 O dzz 159 -2.939875 6 C s
21 -2.916564 1 O dyy 14 -2.710525 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808364D+01
MO Center= -1.1D+00, -1.6D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.598167 8 O s 209 6.509727 8 O s
39 -4.877339 2 C s 10 -4.334051 1 O s
184 4.255739 7 C s 155 -3.977183 6 C s
68 3.627347 3 C s 6 -3.420545 1 O s
186 3.402105 7 C py 126 3.081624 5 C s
Vector 273 Occ=0.000000D+00 E= 3.477548D+01
MO Center= 7.5D-01, 3.5D-01, -7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.123670 2 C s 155 3.040591 6 C s
151 2.966320 6 C s 93 2.901995 4 C s
97 2.775549 4 C s 64 2.701026 3 C s
122 2.667085 5 C s 126 2.450335 5 C s
68 2.431983 3 C s 184 2.356367 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594698D+01
MO Center= 1.2D+00, 2.9D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.462845 4 C s 155 -5.059248 6 C s
151 -4.272776 6 C s 93 3.745168 4 C s
101 -3.661055 4 C s 188 -3.329428 7 C s
147 3.157862 6 C s 89 -2.882549 4 C s
159 2.722552 6 C s 64 2.318543 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599660D+01
MO Center= 2.3D-01, 7.9D-01, -2.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.508140 6 C s 68 6.054166 3 C s
184 -5.561255 7 C s 155 4.596183 6 C s
64 4.322208 3 C s 72 -4.016358 3 C s
101 4.017341 4 C s 60 -3.414701 3 C s
97 -3.418429 4 C s 126 -3.327422 5 C s
Vector 276 Occ=0.000000D+00 E= 3.603330D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.370550 5 C s 43 5.793450 2 C s
130 5.538793 5 C s 184 5.501392 7 C s
122 -4.397953 5 C s 188 -4.175639 7 C s
180 3.649294 7 C s 118 3.448454 5 C s
39 -3.142008 2 C s 176 -2.918741 7 C s
Vector 277 Occ=0.000000D+00 E= 3.612756D+01
MO Center= -9.9D-02, 2.9D-01, 1.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.798988 2 C s 130 -5.733849 5 C s
43 -5.217998 2 C s 188 5.105000 7 C s
35 4.400864 2 C s 31 -3.567727 2 C s
155 -3.268202 6 C s 101 2.984640 4 C s
93 -2.853770 4 C s 97 -2.863041 4 C s
Vector 278 Occ=0.000000D+00 E= 3.665430D+01
MO Center= 2.5D-01, 2.6D-01, -2.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.144028 2 C s 184 -4.886045 7 C s
68 -4.327607 3 C s 64 -3.164982 3 C s
35 3.132890 2 C s 155 2.939822 6 C s
97 2.774371 4 C s 180 -2.785407 7 C s
151 2.764842 6 C s 122 -2.738785 5 C s
Vector 279 Occ=0.000000D+00 E= 6.724279D+01
MO Center= -1.4D+00, -1.1D+00, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.439771 8 O s 209 3.832833 8 O s
6 3.624825 1 O s 10 3.588795 1 O s
205 -3.227439 8 O s 2 -2.891057 1 O s
43 2.754907 2 C s 159 -2.523890 6 C s
14 -2.239437 1 O s 188 2.228109 7 C s
Vector 280 Occ=0.000000D+00 E= 6.811853D+01
MO Center= -1.6D+00, -8.1D-01, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.295367 8 O s 10 6.118853 1 O s
39 5.528987 2 C s 184 -4.310037 7 C s
155 4.058973 6 C s 68 -4.019256 3 C s
6 3.836683 1 O s 43 3.730594 2 C s
186 -3.362647 7 C py 209 -3.303175 8 O s
center of mass
--------------
x = -0.06002503 y = -0.07360447 z = 0.00363300
moments of inertia (a.u.)
------------------
605.812463381977 -100.681674217684 73.883035596629
-100.681674217684 729.263441535426 8.698810982906
73.883035596629 8.698810982906 1319.572982817959
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.300113 0.204178 0.204178 -0.108243
1 0 1 0 2.078883 0.916462 0.916462 0.245960
1 0 0 1 -0.144383 0.086472 0.086472 -0.317327
2 2 0 0 -42.637628 -221.757992 -221.757992 400.878355
2 1 1 0 -7.462342 -26.845621 -26.845621 46.228901
2 1 0 1 0.980631 20.587750 20.587750 -40.194868
2 0 2 0 -48.084334 -188.526949 -188.526949 328.969563
2 0 1 1 0.381546 2.283213 2.283213 -4.184880
2 0 0 2 -40.046703 -22.125710 -22.125710 4.204717
Line search:
step= 1.00 grad=-3.5D-05 hess= 4.3D-06 energy= -382.252546 mode=restrict
new step= 4.00 predicted energy= -382.252586
--------
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 O 8.0000 -2.20492184 0.24776840 0.22090918
2 C 6.0000 -0.81810804 0.27957572 0.08086977
3 C 6.0000 -0.13946416 1.48151746 0.02246501
4 C 6.0000 1.25885834 1.53602099 -0.12851768
5 C 6.0000 1.94900291 0.33155338 -0.20199089
6 C 6.0000 1.27825323 -0.88558825 -0.13383836
7 C 6.0000 -0.14486900 -1.00643365 0.00969446
8 O 8.0000 -0.76276090 -2.10865842 0.07084492
9 H 1.0000 -2.52966075 1.14211302 0.06677977
10 H 1.0000 -0.70692215 2.40769628 0.09597851
11 H 1.0000 1.77016106 2.48833710 -0.17910661
12 H 1.0000 3.02954768 0.34058460 -0.31706817
13 H 1.0000 1.82509784 -1.82007049 -0.19639043
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 336.9661798396
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0967513106 0.1727477747 -0.5738725986
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12843E-06
Largest S eigenvalue : 7.07668E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 7.08D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 135.7
Time prior to 1st pass: 135.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2522913386 -7.19D+02 1.50D-03 1.98D-03 137.4
d= 0,ls=0.0,diis 2 -382.2525730371 -2.82D-04 2.58D-04 1.23D-04 139.0
d= 0,ls=0.0,diis 3 -382.2525510217 2.20D-05 1.46D-04 3.42D-04 140.6
d= 0,ls=0.0,diis 4 -382.2525845155 -3.35D-05 5.55D-05 6.30D-06 142.3
d= 0,ls=0.0,diis 5 -382.2525848866 -3.71D-07 3.28D-05 3.73D-06 143.9
d= 0,ls=0.0,diis 6 -382.2525853186 -4.32D-07 8.29D-06 1.41D-07 145.5
Total DFT energy = -382.252585318566
One electron energy = -1198.072354473139
Coulomb energy = 530.719999662012
Exchange-Corr. energy = -51.866410347068
Nuclear repulsion energy = 336.966179839629
Numeric. integr. density = 57.999994250781
Total iterative time = 9.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899651D+01
MO Center= -2.2D+00, 2.5D-01, 2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463279 1 O s
10 0.038537 1 O s 43 0.027940 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887408D+01
MO Center= -7.6D-01, -2.1D+00, 7.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045630 8 O s 39 -0.025590 2 C s
155 -0.025105 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005336D+01
MO Center= -8.2D-01, 2.8D-01, 8.1D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565177 2 C s 31 0.452685 2 C s
39 0.058784 2 C s 35 0.033797 2 C s
188 0.027378 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004273D+01
MO Center= -1.5D-01, -1.0D+00, 9.7D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565189 7 C s 176 0.452868 7 C s
184 0.051086 7 C s 180 0.034513 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001399D+01
MO Center= -1.4D-01, 1.5D+00, 2.2D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565044 3 C s 60 0.452637 3 C s
159 -0.045554 6 C s 68 0.041763 3 C s
64 0.038549 3 C s 155 0.027808 6 C s
101 0.026518 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000848D+01
MO Center= 1.9D+00, 3.3D-01, -2.0D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564643 5 C s 118 0.452371 5 C s
126 0.046629 5 C s 43 -0.042890 2 C s
130 -0.042842 5 C s 122 0.036941 5 C s
188 0.030055 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000144D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564583 4 C s 89 0.452300 4 C s
97 0.044782 4 C s 93 0.037789 4 C s
188 -0.035353 7 C s 101 -0.033412 4 C s
Vector 8 Occ=2.000000D+00 E=-9.986972D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565111 6 C s 147 0.452770 6 C s
155 0.044517 6 C s 151 0.036860 6 C s
Vector 9 Occ=2.000000D+00 E=-8.928739D-01
MO Center= -2.0D+00, 3.8D-01, 1.7D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508687 1 O s 10 0.350083 1 O s
2 -0.172260 1 O s 35 0.129441 2 C s
39 0.123126 2 C s 1 -0.111666 1 O s
233 0.092753 9 H s 40 0.068906 2 C px
68 -0.067497 3 C s 36 -0.066472 2 C px
Vector 10 Occ=2.000000D+00 E=-7.914934D-01
MO Center= -5.7D-01, -1.7D+00, 5.1D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459701 8 O s 213 0.358319 8 O s
180 0.208149 7 C s 184 0.167992 7 C s
205 -0.159322 8 O s 204 -0.103306 8 O s
176 -0.097261 7 C s 39 -0.092397 2 C s
211 0.090857 8 O py 151 0.084574 6 C s
Vector 11 Occ=2.000000D+00 E=-6.675747D-01
MO Center= 7.0D-01, 6.0D-01, -7.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249345 4 C s 64 0.243723 3 C s
122 0.239858 5 C s 151 0.169594 6 C s
35 0.155932 2 C s 209 -0.107079 8 O s
97 0.096579 4 C s 213 -0.096959 8 O s
89 -0.094097 4 C s 60 -0.089389 3 C s
Vector 12 Occ=2.000000D+00 E=-5.703287D-01
MO Center= 5.9D-01, 4.1D-01, -6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.269764 3 C s 122 -0.262893 5 C s
151 -0.236630 6 C s 35 0.212194 2 C s
68 0.107759 3 C s 155 -0.108032 6 C s
6 -0.101888 1 O s 60 -0.102333 3 C s
118 0.096956 5 C s 126 -0.095524 5 C s
Vector 13 Occ=2.000000D+00 E=-5.431566D-01
MO Center= 3.9D-01, 2.7D-01, -4.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272037 4 C s 180 -0.219258 7 C s
35 -0.216815 2 C s 151 -0.183596 6 C s
209 0.161202 8 O s 213 0.144863 8 O s
39 -0.109924 2 C s 155 -0.110368 6 C s
89 -0.100814 4 C s 97 0.097856 4 C s
Vector 14 Occ=2.000000D+00 E=-4.530963D-01
MO Center= -3.1D-01, 3.1D-01, 1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.194131 6 C s 43 0.188852 2 C s
64 0.188685 3 C s 35 -0.158773 2 C s
68 0.155192 3 C s 188 0.152091 7 C s
189 0.145829 7 C px 7 -0.141854 1 O px
159 -0.134521 6 C s 8 0.127262 1 O py
Vector 15 Occ=2.000000D+00 E=-4.157301D-01
MO Center= 5.5D-01, 3.6D-01, -6.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.227075 7 C s 93 0.203261 4 C s
122 -0.193768 5 C s 65 0.124617 3 C px
152 -0.124186 6 C px 37 -0.122844 2 C py
209 -0.122234 8 O s 213 -0.104629 8 O s
264 -0.103534 12 H s 35 -0.099301 2 C s
Vector 16 Occ=2.000000D+00 E=-3.713386D-01
MO Center= -2.4D-01, 4.8D-01, 1.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.164395 1 O px 36 -0.149184 2 C px
151 0.145337 6 C s 8 -0.141647 1 O py
66 0.131051 3 C py 234 -0.125923 9 H s
130 0.123942 5 C s 11 0.120495 1 O px
95 0.115764 4 C py 274 0.112365 13 H s
Vector 17 Occ=2.000000D+00 E=-3.203018D-01
MO Center= 8.2D-01, 6.8D-01, -8.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.156005 4 C px 123 0.151771 5 C px
180 0.138323 7 C s 65 -0.134734 3 C px
254 0.127999 11 H s 264 0.120290 12 H s
188 0.119051 7 C s 8 0.116774 1 O py
90 0.111898 4 C px 119 0.109437 5 C px
Vector 18 Occ=2.000000D+00 E=-3.005177D-01
MO Center= 1.4D-02, 3.5D-01, -4.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.162150 2 C py 66 -0.147646 3 C py
7 0.142121 1 O px 181 0.116464 7 C px
11 0.113341 1 O px 33 0.112581 2 C py
180 -0.111840 7 C s 93 0.110736 4 C s
244 -0.105711 10 H s 62 -0.104750 3 C py
Vector 19 Occ=2.000000D+00 E=-2.642330D-01
MO Center= 5.0D-01, 3.8D-01, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.150269 6 C px 66 -0.140748 3 C py
244 -0.137405 10 H s 35 0.133311 2 C s
95 0.124532 4 C py 274 0.112755 13 H s
180 -0.109569 7 C s 243 -0.109742 10 H s
130 -0.108475 5 C s 122 -0.105286 5 C s
Vector 20 Occ=2.000000D+00 E=-2.492069D-01
MO Center= -7.1D-01, 1.7D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.229202 1 O pz 13 0.193829 1 O pz
5 0.157230 1 O pz 10 0.145891 1 O s
38 0.143373 2 C pz 153 -0.102305 6 C py
8 -0.096534 1 O py 123 0.095595 5 C px
6 0.095055 1 O s 34 0.092747 2 C pz
Vector 21 Occ=2.000000D+00 E=-2.394452D-01
MO Center= 1.7D-01, 2.1D-01, -2.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.175161 2 C s 153 -0.136977 6 C py
9 -0.134577 1 O pz 159 -0.129453 6 C s
8 -0.122404 1 O py 13 -0.118534 1 O pz
72 0.115341 3 C s 38 -0.114151 2 C pz
95 -0.114070 4 C py 124 0.114609 5 C py
Vector 22 Occ=2.000000D+00 E=-2.200065D-01
MO Center= -8.5D-01, -6.6D-01, 6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.288538 4 C s 43 0.286279 2 C s
188 -0.285743 7 C s 211 -0.206372 8 O py
213 0.192593 8 O s 8 -0.183757 1 O py
72 0.154778 3 C s 215 -0.149761 8 O py
209 0.146353 8 O s 207 -0.145134 8 O py
Vector 23 Occ=2.000000D+00 E=-1.959833D-01
MO Center= 8.0D-01, -2.1D-02, -8.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152899 4 C px 181 0.146804 7 C px
123 0.144165 5 C px 65 0.141326 3 C px
152 -0.130718 6 C px 156 -0.121970 6 C px
264 0.119915 12 H s 7 0.118335 1 O px
274 -0.113408 13 H s 90 -0.108498 4 C px
Vector 24 Occ=2.000000D+00 E=-1.838423D-01
MO Center= -8.3D-02, -3.7D-01, 4.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.165491 1 O pz 13 0.147440 1 O pz
211 0.139587 8 O py 182 -0.129780 7 C py
213 -0.119242 8 O s 5 0.113876 1 O pz
37 0.112632 2 C py 124 -0.106323 5 C py
153 0.103874 6 C py 207 0.099527 8 O py
Vector 25 Occ=2.000000D+00 E=-1.759310D-01
MO Center= -4.1D-01, -1.7D-01, -7.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.256297 2 C s 9 -0.209465 1 O pz
13 -0.190711 1 O pz 72 0.147049 3 C s
5 -0.143637 1 O pz 188 -0.128313 7 C s
101 -0.125965 4 C s 8 -0.124462 1 O py
125 0.109095 5 C pz 154 0.105939 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.435381D-01
MO Center= 2.1D-01, -2.8D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241666 8 O pz 216 0.213760 8 O pz
96 -0.184216 4 C pz 183 0.170493 7 C pz
208 0.166102 8 O pz 67 -0.143772 3 C pz
100 -0.138840 4 C pz 125 -0.128713 5 C pz
92 -0.121780 4 C pz 179 0.114934 7 C pz
Vector 27 Occ=2.000000D+00 E=-7.379344D-02
MO Center= 3.7D-01, 3.7D-01, -3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219638 3 C pz 71 0.196665 3 C pz
125 -0.192775 5 C pz 154 -0.184458 6 C pz
129 -0.172658 5 C pz 9 -0.163271 1 O pz
13 -0.157271 1 O pz 158 -0.155250 6 C pz
63 0.146559 3 C pz 38 0.142027 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.389918D-02
MO Center= -5.7D-01, -1.8D+00, 5.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.990203 2 C s 159 -0.913358 6 C s
189 0.452960 7 C px 210 0.342459 8 O px
214 0.333257 8 O px 190 -0.275197 7 C py
160 0.253004 6 C px 72 -0.250321 3 C s
206 0.239590 8 O px 130 0.217148 5 C s
Vector 29 Occ=2.000000D+00 E=-6.704708D-03
MO Center= 9.1D-02, -3.9D-01, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.270331 7 C s 43 0.251071 2 C s
212 -0.248423 8 O pz 216 -0.237467 8 O pz
100 -0.202969 4 C pz 42 0.194557 2 C pz
96 -0.192555 4 C pz 38 0.177007 2 C pz
158 0.175693 6 C pz 208 -0.171268 8 O pz
Vector 30 Occ=0.000000D+00 E= 9.476334D-02
MO Center= -8.4D-01, 3.3D+00, -1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.595534 2 C s 246 -3.512920 10 H s
130 3.121455 5 C s 256 -2.408295 11 H s
159 -2.327395 6 C s 101 2.057185 4 C s
74 1.974260 3 C py 73 -1.637757 3 C px
72 1.371233 3 C s 103 1.297428 4 C py
Vector 31 Occ=0.000000D+00 E= 1.048787D-01
MO Center= 1.8D+00, 1.8D+00, -2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.127052 7 C s 159 -5.473555 6 C s
130 -4.462710 5 C s 160 3.967327 6 C px
266 3.797962 12 H s 256 3.704545 11 H s
189 3.632300 7 C px 72 -3.089808 3 C s
43 2.954540 2 C s 131 -2.851606 5 C px
Vector 32 Occ=0.000000D+00 E= 1.187631D-01
MO Center= 1.9D+00, 9.7D-01, -2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.764448 7 C s 43 -7.628611 2 C s
256 5.756324 11 H s 101 5.474767 4 C s
102 -5.438597 4 C px 131 5.403028 5 C px
266 -5.413456 12 H s 130 -4.325592 5 C s
103 -4.122418 4 C py 72 -3.924225 3 C s
Vector 33 Occ=0.000000D+00 E= 1.346933D-01
MO Center= 1.0D+00, 3.5D-02, -6.6D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.779089 2 C s 159 -10.345677 6 C s
130 9.455576 5 C s 276 -7.547846 13 H s
246 -7.287843 10 H s 161 -6.449344 6 C py
44 5.806601 2 C px 45 -5.822534 2 C py
131 -5.807856 5 C px 73 -5.695815 3 C px
Vector 34 Occ=0.000000D+00 E= 1.488489D-01
MO Center= 1.2D+00, 6.2D-01, -1.9D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.337671 5 C s 72 -7.413430 3 C s
266 7.124936 12 H s 43 7.016895 2 C s
256 -6.844219 11 H s 131 -6.662122 5 C px
103 6.369971 4 C py 276 -5.971121 13 H s
246 5.784023 10 H s 160 3.970398 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572256D-01
MO Center= 1.7D-01, 5.5D-01, -4.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.901508 5 C s 72 -1.326962 3 C s
43 1.310178 2 C s 75 -1.208240 3 C pz
103 1.167210 4 C py 256 -1.149185 11 H s
246 0.998783 10 H s 188 -0.948170 7 C s
131 -0.795858 5 C px 266 0.762101 12 H s
Vector 36 Occ=0.000000D+00 E= 1.782224D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.012774 4 C pz 133 -1.569552 5 C pz
75 -0.925620 3 C pz 188 0.541418 7 C s
162 0.418148 6 C pz 159 -0.363831 6 C s
73 -0.349164 3 C px 101 0.308881 4 C s
187 0.302358 7 C pz 189 0.299134 7 C px
Vector 37 Occ=0.000000D+00 E= 1.844722D-01
MO Center= -4.3D-01, -6.6D-02, 9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.433556 5 C s 159 -8.230483 6 C s
101 6.210857 4 C s 188 -6.113511 7 C s
44 5.908871 2 C px 73 -5.013137 3 C px
45 -3.981560 2 C py 161 -3.796565 6 C py
246 -3.137169 10 H s 236 2.958101 9 H s
Vector 38 Occ=0.000000D+00 E= 1.894333D-01
MO Center= 1.1D+00, 9.3D-01, -9.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.283460 4 C s 43 -4.928596 2 C s
159 -3.190603 6 C s 188 3.159997 7 C s
73 -2.518646 3 C px 72 -2.109433 3 C s
190 1.925254 7 C py 102 -1.636284 4 C px
131 1.604629 5 C px 256 1.376205 11 H s
Vector 39 Occ=0.000000D+00 E= 2.006190D-01
MO Center= -1.6D+00, 4.7D-01, -6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.412877 4 C s 188 28.663221 7 C s
43 -16.871736 2 C s 159 -14.983967 6 C s
73 -12.222153 3 C px 130 -10.872829 5 C s
72 -10.101421 3 C s 189 9.519478 7 C px
102 -8.934911 4 C px 44 -6.826680 2 C px
Vector 40 Occ=0.000000D+00 E= 2.108762D-01
MO Center= 3.0D-01, 4.5D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.067150 2 C s 130 15.929035 5 C s
188 -15.003424 7 C s 101 -9.310364 4 C s
131 -6.490221 5 C px 44 6.251895 2 C px
103 5.286015 4 C py 159 -4.728449 6 C s
190 -4.633251 7 C py 256 -3.934486 11 H s
Vector 41 Occ=0.000000D+00 E= 2.133949D-01
MO Center= 3.6D-01, 5.1D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.428008 2 C s 188 -5.814792 7 C s
101 -5.321323 4 C s 130 5.282651 5 C s
131 -3.898489 5 C px 102 2.987436 4 C px
103 2.951800 4 C py 190 -2.864118 7 C py
73 -2.330854 3 C px 256 -2.133652 11 H s
Vector 42 Occ=0.000000D+00 E= 2.192004D-01
MO Center= 2.3D+00, 1.7D+00, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.639192 7 C s 159 -11.244716 6 C s
72 -10.083342 3 C s 160 8.972816 6 C px
189 7.144445 7 C px 102 -6.953884 4 C px
130 -6.788367 5 C s 256 6.355487 11 H s
266 5.619349 12 H s 132 5.329911 5 C py
Vector 43 Occ=0.000000D+00 E= 2.220388D-01
MO Center= 4.4D-01, 2.7D+00, 4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.565413 5 C s 43 20.974654 2 C s
188 -19.969485 7 C s 159 -10.180604 6 C s
131 -8.687445 5 C px 103 7.140282 4 C py
246 -6.939327 10 H s 74 5.997813 3 C py
45 -5.667829 2 C py 44 5.410900 2 C px
Vector 44 Occ=0.000000D+00 E= 2.291510D-01
MO Center= 1.1D-01, 6.6D-02, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.306062 6 C s 43 -5.379420 2 C s
72 5.088388 3 C s 160 -4.552690 6 C px
189 -3.511242 7 C px 188 -3.383322 7 C s
73 2.961936 3 C px 132 -2.632770 5 C py
131 2.575456 5 C px 102 2.522320 4 C px
Vector 45 Occ=0.000000D+00 E= 2.368224D-01
MO Center= 1.4D+00, -2.9D-02, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.951744 2 C s 159 -15.920754 6 C s
131 -11.711500 5 C px 101 -9.757842 4 C s
130 9.795838 5 C s 188 -9.160602 7 C s
266 8.085201 12 H s 189 6.475666 7 C px
44 5.999916 2 C px 74 5.918455 3 C py
Vector 46 Occ=0.000000D+00 E= 2.422295D-01
MO Center= 1.1D+00, -7.6D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.219066 5 C s 72 26.168972 3 C s
159 24.189061 6 C s 73 18.364984 3 C px
102 15.070486 4 C px 101 -14.865044 4 C s
160 -12.637055 6 C px 43 -11.656887 2 C s
45 11.381596 2 C py 44 -10.046893 2 C px
Vector 47 Occ=0.000000D+00 E= 2.552396D-01
MO Center= 7.8D-01, 1.0D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.114564 4 C s 159 -3.322913 6 C s
133 2.751374 5 C pz 104 -2.709357 4 C pz
73 -2.648134 3 C px 191 -2.379473 7 C pz
246 -2.081669 10 H s 103 -2.061143 4 C py
161 -2.007193 6 C py 74 1.855233 3 C py
Vector 48 Occ=0.000000D+00 E= 2.594408D-01
MO Center= 5.4D-01, 1.1D+00, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.005034 3 C s 103 -13.644949 4 C py
130 -13.468494 5 C s 74 12.717964 3 C py
101 -8.940774 4 C s 102 8.292704 4 C px
43 7.943204 2 C s 246 -6.661736 10 H s
161 -6.094274 6 C py 256 5.864388 11 H s
Vector 49 Occ=0.000000D+00 E= 2.601933D-01
MO Center= 6.8D-01, -3.3D-01, 2.0D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.622570 2 C s 72 -17.766083 3 C s
101 -17.839140 4 C s 189 16.522884 7 C px
132 14.956688 5 C py 130 14.045722 5 C s
102 -12.663967 4 C px 159 -12.409762 6 C s
160 10.562407 6 C px 190 -6.211072 7 C py
Vector 50 Occ=0.000000D+00 E= 2.632817D-01
MO Center= 1.4D-01, 2.6D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.788589 3 C s 130 -4.941397 5 C s
102 3.897259 4 C px 43 -3.834970 2 C s
75 3.570757 3 C pz 46 -3.527210 2 C pz
132 -3.157878 5 C py 189 -3.051209 7 C px
159 2.885195 6 C s 104 -2.301266 4 C pz
Vector 51 Occ=0.000000D+00 E= 2.706404D-01
MO Center= 1.3D+00, 4.9D-02, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.295458 2 C s 160 9.745523 6 C px
131 -8.138055 5 C px 276 -7.906194 13 H s
266 7.113375 12 H s 159 -6.291756 6 C s
103 6.258456 4 C py 44 5.302690 2 C px
161 -5.154544 6 C py 256 -5.039565 11 H s
Vector 52 Occ=0.000000D+00 E= 2.749927D-01
MO Center= 5.0D-01, 3.9D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.815602 4 C s 159 -13.446661 6 C s
130 -12.624719 5 C s 72 10.214307 3 C s
103 -10.189539 4 C py 43 -9.214454 2 C s
132 -7.393047 5 C py 131 6.610197 5 C px
188 5.974556 7 C s 256 5.793504 11 H s
Vector 53 Occ=0.000000D+00 E= 2.809823D-01
MO Center= 5.0D-01, -4.8D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -7.922948 7 C pz 46 7.212203 2 C pz
162 6.645027 6 C pz 133 -5.709055 5 C pz
101 5.458442 4 C s 75 -5.421076 3 C pz
104 5.381498 4 C pz 72 -3.140962 3 C s
159 -2.952462 6 C s 73 -2.856858 3 C px
Vector 54 Occ=0.000000D+00 E= 2.842313D-01
MO Center= 2.9D-01, 6.0D-03, -7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.739971 5 C s 72 -16.716739 3 C s
188 -9.565424 7 C s 102 -8.528058 4 C px
161 -8.502765 6 C py 159 8.200411 6 C s
131 -7.907125 5 C px 103 7.543613 4 C py
132 7.185627 5 C py 43 -6.489567 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055861D-01
MO Center= 6.2D-01, -2.6D-01, -3.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.542536 6 C s 43 61.379030 2 C s
72 36.303861 3 C s 130 -33.758970 5 C s
102 30.272748 4 C px 189 27.404494 7 C px
132 -25.723233 5 C py 73 16.278502 3 C px
103 -15.445612 4 C py 190 -15.272628 7 C py
Vector 56 Occ=0.000000D+00 E= 3.147234D-01
MO Center= 1.1D+00, -6.2D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.497277 4 C s 188 -49.246240 7 C s
159 -43.890864 6 C s 132 -40.482718 5 C py
130 40.166739 5 C s 160 -36.121921 6 C px
43 -31.354836 2 C s 161 -26.388964 6 C py
73 -16.529369 3 C px 45 -15.038266 2 C py
Vector 57 Occ=0.000000D+00 E= 3.265583D-01
MO Center= 6.4D-02, 2.2D-01, -7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.096532 4 C s 130 -42.308683 5 C s
188 36.068962 7 C s 159 -26.560216 6 C s
43 -25.711679 2 C s 103 -15.072916 4 C py
72 13.644220 3 C s 132 -11.128833 5 C py
131 9.282754 5 C px 190 7.642880 7 C py
Vector 58 Occ=0.000000D+00 E= 3.379471D-01
MO Center= 1.5D-01, 3.4D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 67.012106 7 C s 72 -50.881407 3 C s
160 35.434514 6 C px 132 30.343641 5 C py
102 -29.006269 4 C px 159 -27.285088 6 C s
189 26.935314 7 C px 101 21.878207 4 C s
73 -16.852590 3 C px 161 14.145149 6 C py
Vector 59 Occ=0.000000D+00 E= 3.449242D-01
MO Center= 1.2D-01, 2.5D-01, -5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 60.413403 5 C s 43 47.050238 2 C s
159 -34.108969 6 C s 72 -29.910570 3 C s
188 -27.513675 7 C s 73 -20.371950 3 C px
44 19.461777 2 C px 45 -18.100071 2 C py
131 -12.135382 5 C px 103 11.408208 4 C py
Vector 60 Occ=0.000000D+00 E= 3.496051D-01
MO Center= 4.4D-01, -1.6D-02, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.312607 2 C s 130 15.634495 5 C s
188 -14.161520 7 C s 159 -9.247255 6 C s
101 -5.765764 4 C s 44 5.490433 2 C px
45 -4.631110 2 C py 131 -3.193275 5 C px
161 -3.139544 6 C py 133 2.552211 5 C pz
Vector 61 Occ=0.000000D+00 E= 3.574475D-01
MO Center= -5.8D-01, 8.8D-01, 7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.291945 7 C s 43 40.913505 2 C s
101 -30.131016 4 C s 72 23.673562 3 C s
102 17.574369 4 C px 73 16.510573 3 C px
132 -12.732865 5 C py 159 -12.347486 6 C s
44 9.210809 2 C px 130 7.935092 5 C s
Vector 62 Occ=0.000000D+00 E= 3.796455D-01
MO Center= -9.9D-01, 9.4D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.216537 4 C s 43 12.094228 2 C s
130 11.664909 5 C s 72 -11.208881 3 C s
44 7.147613 2 C px 131 -7.092259 5 C px
132 6.725585 5 C py 160 5.645635 6 C px
188 -5.140115 7 C s 73 -4.458594 3 C px
Vector 63 Occ=0.000000D+00 E= 3.972887D-01
MO Center= -4.7D-01, 3.3D-01, 5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.710416 7 C s 72 -28.428883 3 C s
73 -18.853631 3 C px 101 15.909568 4 C s
102 -15.123845 4 C px 160 14.315194 6 C px
132 14.118317 5 C py 43 -12.941548 2 C s
161 9.352029 6 C py 159 -8.201367 6 C s
Vector 64 Occ=0.000000D+00 E= 4.134185D-01
MO Center= 2.4D-01, 1.3D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.685464 7 C s 72 -27.771338 3 C s
43 -25.996569 2 C s 132 24.281962 5 C py
102 -22.063191 4 C px 159 19.990195 6 C s
160 17.736302 6 C px 130 -13.185033 5 C s
74 -11.018672 3 C py 131 6.412665 5 C px
Vector 65 Occ=0.000000D+00 E= 4.160816D-01
MO Center= 9.1D-01, 1.2D+00, -9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.831556 4 C s 102 -14.107018 4 C px
73 -13.529359 3 C px 159 -13.439928 6 C s
43 -11.899940 2 C s 72 -11.362485 3 C s
131 10.588754 5 C px 130 10.519520 5 C s
188 9.437265 7 C s 256 8.347747 11 H s
Vector 66 Occ=0.000000D+00 E= 4.220669D-01
MO Center= -1.8D-01, 1.3D+00, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.454308 5 C s 188 -22.987351 7 C s
103 19.874614 4 C py 74 -16.158613 3 C py
159 13.816021 6 C s 72 -11.614793 3 C s
189 -11.443188 7 C px 160 -10.656533 6 C px
256 -9.374833 11 H s 246 8.151244 10 H s
Vector 67 Occ=0.000000D+00 E= 4.354762D-01
MO Center= 7.0D-01, 1.7D-01, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.911978 5 C s 43 25.521401 2 C s
72 -24.876770 3 C s 159 -21.150912 6 C s
73 -17.424042 3 C px 131 -15.793511 5 C px
45 -12.255578 2 C py 188 -11.747294 7 C s
102 -9.762774 4 C px 160 9.191199 6 C px
Vector 68 Occ=0.000000D+00 E= 4.438217D-01
MO Center= 9.4D-01, -3.8D-01, -9.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.270582 5 C s 188 -11.425746 7 C s
43 11.197604 2 C s 159 -11.222446 6 C s
161 -10.664021 6 C py 131 -10.556860 5 C px
276 -7.810294 13 H s 45 -6.002962 2 C py
160 5.842890 6 C px 266 5.352402 12 H s
Vector 69 Occ=0.000000D+00 E= 4.518592D-01
MO Center= -3.4D-01, -1.4D+00, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.368621 5 C s 188 -17.084377 7 C s
43 16.088904 2 C s 101 -14.160384 4 C s
72 -14.052285 3 C s 44 10.409442 2 C px
131 -9.318569 5 C px 132 8.583585 5 C py
102 -8.193523 4 C px 161 -8.076226 6 C py
Vector 70 Occ=0.000000D+00 E= 4.732723D-01
MO Center= -1.3D+00, -4.6D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.667085 2 C s 72 -21.258851 3 C s
160 18.141102 6 C px 132 18.018164 5 C py
101 -15.069642 4 C s 188 14.336679 7 C s
14 -11.570215 1 O s 102 -11.220837 4 C px
189 9.290066 7 C px 130 9.088840 5 C s
Vector 71 Occ=0.000000D+00 E= 4.829060D-01
MO Center= -1.4D+00, -9.8D-01, 5.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.955536 2 C s 14 7.227008 1 O s
160 7.000391 6 C px 188 6.309089 7 C s
190 -5.956002 7 C py 101 -5.687811 4 C s
159 -5.633560 6 C s 189 5.242695 7 C px
130 -5.178727 5 C s 191 -4.097020 7 C pz
Vector 72 Occ=0.000000D+00 E= 4.882135D-01
MO Center= -1.2D+00, -1.2D+00, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.173118 2 C s 101 -20.943000 4 C s
160 17.677066 6 C px 132 14.139453 5 C py
72 -12.668021 3 C s 189 12.651534 7 C px
188 11.493523 7 C s 190 -9.711103 7 C py
159 -7.666960 6 C s 161 6.346779 6 C py
Vector 73 Occ=0.000000D+00 E= 4.974189D-01
MO Center= -3.7D-02, -9.5D-01, 6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.480005 4 C s 159 -39.711902 6 C s
103 -18.560748 4 C py 130 -16.190866 5 C s
132 -14.010537 5 C py 189 13.868543 7 C px
45 -13.725678 2 C py 188 13.538308 7 C s
43 -9.596503 2 C s 161 -9.187269 6 C py
Vector 74 Occ=0.000000D+00 E= 5.058578D-01
MO Center= 4.2D-01, 1.2D-01, -6.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.933145 2 C s 188 -25.293412 7 C s
101 -24.864612 4 C s 130 22.580370 5 C s
131 -12.670863 5 C px 103 9.045053 4 C py
102 6.598091 4 C px 190 -5.877023 7 C py
44 5.699400 2 C px 266 5.448499 12 H s
Vector 75 Occ=0.000000D+00 E= 5.220029D-01
MO Center= 2.4D-01, 9.7D-02, 7.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.374232 5 C s 188 -14.745035 7 C s
161 -12.588088 6 C py 44 10.234890 2 C px
73 -7.284304 3 C px 189 -7.294985 7 C px
45 -6.318652 2 C py 43 5.731482 2 C s
276 -5.298844 13 H s 126 4.706915 5 C s
Vector 76 Occ=0.000000D+00 E= 5.445467D-01
MO Center= 2.7D-01, -2.1D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.873792 7 C s 159 -19.301782 6 C s
101 18.603471 4 C s 189 12.626889 7 C px
72 -9.571237 3 C s 73 -9.523614 3 C px
160 7.729541 6 C px 45 -7.451045 2 C py
217 -5.384271 8 O s 131 4.926466 5 C px
Vector 77 Occ=0.000000D+00 E= 5.583118D-01
MO Center= 3.2D-01, 2.0D-01, -4.1D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.232770 7 C s 43 -33.611604 2 C s
130 -28.070902 5 C s 159 14.023078 6 C s
101 13.950725 4 C s 132 10.380617 5 C py
72 -10.277783 3 C s 102 -9.750955 4 C px
161 9.715407 6 C py 44 -9.465624 2 C px
Vector 78 Occ=0.000000D+00 E= 5.691855D-01
MO Center= -1.9D-01, -7.0D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.208233 2 C s 159 -34.677261 6 C s
189 15.271652 7 C px 188 -12.887197 7 C s
190 -10.639852 7 C py 130 7.563255 5 C s
45 -7.342570 2 C py 102 5.923449 4 C px
101 -5.742044 4 C s 126 5.626798 5 C s
Vector 79 Occ=0.000000D+00 E= 5.948378D-01
MO Center= -1.6D-01, -1.3D-01, 6.3D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.353340 3 C s 14 -5.616834 1 O s
131 4.774911 5 C px 39 4.641048 2 C s
217 4.562478 8 O s 103 -4.456441 4 C py
74 4.089298 3 C py 44 -3.910685 2 C px
159 -3.929148 6 C s 43 3.303362 2 C s
Vector 80 Occ=0.000000D+00 E= 6.004479D-01
MO Center= 5.6D-01, 1.9D-01, -7.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.421309 4 C s 43 -13.244832 2 C s
155 7.659256 6 C s 130 -7.417308 5 C s
188 7.066146 7 C s 68 -6.364177 3 C s
184 5.946742 7 C s 159 -5.386241 6 C s
217 -5.088525 8 O s 72 4.144793 3 C s
Vector 81 Occ=0.000000D+00 E= 6.114710D-01
MO Center= 3.7D-01, 2.7D-01, -1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.380351 2 C s 72 -8.518106 3 C s
184 7.794500 7 C s 130 7.733007 5 C s
159 -7.305535 6 C s 68 7.080008 3 C s
189 6.711543 7 C px 14 -6.665425 1 O s
39 5.977132 2 C s 160 5.339250 6 C px
Vector 82 Occ=0.000000D+00 E= 6.324443D-01
MO Center= 9.4D-01, 6.3D-01, -7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.418732 2 C s 101 -6.952469 4 C s
72 6.760392 3 C s 159 -6.367352 6 C s
130 -5.050174 5 C s 160 4.950966 6 C px
102 4.451450 4 C px 131 -4.160095 5 C px
74 4.085276 3 C py 190 -3.854435 7 C py
Vector 83 Occ=0.000000D+00 E= 6.413941D-01
MO Center= 9.9D-01, 7.9D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.808109 3 C s 101 -2.062693 4 C s
68 -1.798322 3 C s 43 1.613077 2 C s
39 1.545316 2 C s 159 1.371389 6 C s
97 1.306972 4 C s 130 -1.276219 5 C s
102 1.165799 4 C px 74 1.061647 3 C py
Vector 84 Occ=0.000000D+00 E= 6.496796D-01
MO Center= -4.8D-01, 7.1D-01, 7.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.136666 3 C s 159 14.195209 6 C s
188 -14.257520 7 C s 101 -10.418508 4 C s
160 -9.115259 6 C px 189 -8.180880 7 C px
73 7.361876 3 C px 102 6.988038 4 C px
132 -6.899479 5 C py 97 6.146723 4 C s
Vector 85 Occ=0.000000D+00 E= 6.731971D-01
MO Center= 3.4D-01, 6.6D-01, -5.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.538940 4 C s 126 -10.511213 5 C s
68 -8.551444 3 C s 159 -8.190993 6 C s
101 6.735160 4 C s 73 -6.315545 3 C px
155 5.735812 6 C s 103 -5.531849 4 C py
74 4.933148 3 C py 246 -4.879821 10 H s
Vector 86 Occ=0.000000D+00 E= 6.830929D-01
MO Center= 2.4D-01, 9.1D-01, 1.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.183864 6 C s 43 6.816457 2 C s
189 4.611148 7 C px 126 -3.222626 5 C s
160 2.972047 6 C px 72 -2.951758 3 C s
188 2.747308 7 C s 155 2.589331 6 C s
161 2.088789 6 C py 190 -2.046876 7 C py
Vector 87 Occ=0.000000D+00 E= 6.938755D-01
MO Center= 6.2D-01, 2.2D-01, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.071281 2 C s 159 -13.338019 6 C s
189 7.711171 7 C px 130 -6.575884 5 C s
101 -6.067590 4 C s 126 -5.530594 5 C s
160 5.000855 6 C px 190 -4.791425 7 C py
103 -4.389031 4 C py 161 4.289738 6 C py
Vector 88 Occ=0.000000D+00 E= 6.973888D-01
MO Center= 5.4D-01, 2.3D-01, 1.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.304893 2 C s 159 -14.220550 6 C s
189 9.518899 7 C px 101 -8.098779 4 C s
130 -7.990256 5 C s 160 7.286824 6 C px
126 -6.023245 5 C s 190 -5.763792 7 C py
161 5.430118 6 C py 188 5.037895 7 C s
Vector 89 Occ=0.000000D+00 E= 7.211094D-01
MO Center= 6.3D-01, 2.9D-01, -3.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.798885 6 C s 188 6.862775 7 C s
101 -5.653996 4 C s 132 5.633164 5 C py
43 -5.094309 2 C s 68 -4.400154 3 C s
155 -4.136495 6 C s 45 3.770660 2 C py
39 3.751092 2 C s 130 -3.664745 5 C s
Vector 90 Occ=0.000000D+00 E= 7.287233D-01
MO Center= 3.8D-01, 7.3D-01, -1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.463667 6 C s 101 16.341074 4 C s
72 16.124842 3 C s 132 -15.494603 5 C py
188 -9.925727 7 C s 160 -9.779993 6 C px
102 9.648171 4 C px 103 -7.252011 4 C py
68 6.589705 3 C s 74 5.845503 3 C py
Vector 91 Occ=0.000000D+00 E= 7.317150D-01
MO Center= 1.6D-01, 4.0D-01, -1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.368261 6 C s 72 21.570646 3 C s
130 -16.838257 5 C s 101 -16.501564 4 C s
73 13.612856 3 C px 102 11.080629 4 C px
45 9.845995 2 C py 189 -9.164845 7 C px
43 -9.083592 2 C s 188 -8.480699 7 C s
Vector 92 Occ=0.000000D+00 E= 7.498078D-01
MO Center= 2.0D-01, 2.0D-01, -1.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.975590 7 C s 43 -28.947287 2 C s
130 -27.035647 5 C s 101 22.558390 4 C s
39 13.707434 2 C s 44 -10.203603 2 C px
103 -8.358842 4 C py 131 7.803546 5 C px
155 -7.824868 6 C s 126 7.647711 5 C s
Vector 93 Occ=0.000000D+00 E= 7.693283D-01
MO Center= 2.1D-02, 3.8D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.948428 7 C s 130 -8.970517 5 C s
101 4.298673 4 C s 159 -4.138482 6 C s
189 4.003954 7 C px 103 -2.982536 4 C py
97 -2.916308 4 C s 160 2.709864 6 C px
68 2.666343 3 C s 131 2.117831 5 C px
Vector 94 Occ=0.000000D+00 E= 7.745470D-01
MO Center= 6.0D-01, 3.2D-01, 5.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.510403 7 C s 130 -12.166426 5 C s
43 -5.138663 2 C s 160 4.584473 6 C px
189 4.599765 7 C px 101 4.273543 4 C s
44 -4.141143 2 C px 132 3.656949 5 C py
103 -3.480542 4 C py 161 3.039055 6 C py
Vector 95 Occ=0.000000D+00 E= 7.817275D-01
MO Center= 5.7D-01, 5.2D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.630891 5 C s 188 -15.613476 7 C s
159 8.254215 6 C s 189 -7.317968 7 C px
97 6.952691 4 C s 160 -5.880788 6 C px
103 5.752626 4 C py 68 -5.057853 3 C s
101 -4.971056 4 C s 39 4.602389 2 C s
Vector 96 Occ=0.000000D+00 E= 7.839396D-01
MO Center= 1.1D+00, 2.7D-01, -6.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.502317 5 C s 188 -14.000531 7 C s
159 12.809150 6 C s 97 10.996685 4 C s
101 -8.587203 4 C s 126 -7.388484 5 C s
189 -7.114692 7 C px 160 -6.994212 6 C px
155 5.267435 6 C s 103 5.085932 4 C py
Vector 97 Occ=0.000000D+00 E= 7.995060D-01
MO Center= 6.5D-01, 9.0D-01, -9.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.412667 2 C s 188 -26.855106 7 C s
130 21.755280 5 C s 101 -20.387635 4 C s
97 14.336765 4 C s 131 -11.998453 5 C px
39 -10.222976 2 C s 184 9.773114 7 C s
126 -9.718519 5 C s 74 9.539012 3 C py
Vector 98 Occ=0.000000D+00 E= 8.075855D-01
MO Center= 1.0D+00, 9.0D-01, -7.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.379127 4 C px 188 -12.137727 7 C s
39 11.448272 2 C s 72 10.859149 3 C s
132 -10.188509 5 C py 43 9.157239 2 C s
160 -7.082712 6 C px 126 6.553441 5 C s
255 -6.412753 11 H s 103 6.339925 4 C py
Vector 99 Occ=0.000000D+00 E= 8.140724D-01
MO Center= 1.2D+00, 6.9D-01, -2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.515724 6 C s 130 26.277771 5 C s
72 -22.206194 3 C s 43 18.446421 2 C s
73 -16.399402 3 C px 131 -14.329358 5 C px
126 -14.067124 5 C s 68 12.207035 3 C s
45 -11.986272 2 C py 155 11.295741 6 C s
Vector 100 Occ=0.000000D+00 E= 8.178865D-01
MO Center= 3.9D-01, -1.3D-01, 7.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.381486 6 C s 72 10.386025 3 C s
101 -8.409506 4 C s 160 -7.593353 6 C px
73 7.051861 3 C px 188 -6.668145 7 C s
102 5.473240 4 C px 39 -5.416254 2 C s
189 -4.912091 7 C px 45 4.741905 2 C py
Vector 101 Occ=0.000000D+00 E= 8.267130D-01
MO Center= 8.3D-01, 1.1D-01, -2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.863768 2 C s 159 -15.817031 6 C s
160 14.512156 6 C px 101 -10.901449 4 C s
68 -10.195240 3 C s 184 -9.120294 7 C s
39 8.477033 2 C s 189 7.653055 7 C px
132 7.208933 5 C py 44 6.964484 2 C px
Vector 102 Occ=0.000000D+00 E= 8.315350D-01
MO Center= 1.8D-01, -4.1D-01, 2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.167907 7 C s 101 13.411079 4 C s
159 -9.975812 6 C s 126 6.842981 5 C s
39 -6.586970 2 C s 188 6.412045 7 C s
103 -6.046059 4 C py 97 -5.888666 4 C s
161 -5.772442 6 C py 217 -5.558951 8 O s
Vector 103 Occ=0.000000D+00 E= 8.584117D-01
MO Center= 5.3D-01, 3.0D-01, 5.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.640799 7 C s 130 3.720692 5 C s
155 -3.708222 6 C s 188 -2.474539 7 C s
72 -1.860522 3 C s 185 1.847961 7 C px
102 -1.418810 4 C px 156 1.367413 6 C px
161 -1.164237 6 C py 43 -1.034450 2 C s
Vector 104 Occ=0.000000D+00 E= 8.706554D-01
MO Center= 6.9D-01, 6.8D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.232268 7 C s 155 -4.720020 6 C s
72 -3.829619 3 C s 132 3.486977 5 C py
102 -2.819637 4 C px 130 -2.680026 5 C s
160 2.555828 6 C px 184 2.558011 7 C s
189 2.432849 7 C px 97 2.361392 4 C s
Vector 105 Occ=0.000000D+00 E= 8.797112D-01
MO Center= 4.7D-01, 3.8D-02, -2.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.650807 7 C s 72 -11.013368 3 C s
130 -10.392675 5 C s 68 9.642187 3 C s
43 -9.466079 2 C s 132 9.420066 5 C py
102 -8.039268 4 C px 160 7.730568 6 C px
184 -6.993241 7 C s 101 6.608898 4 C s
Vector 106 Occ=0.000000D+00 E= 8.986326D-01
MO Center= 2.7D-01, 1.2D-01, 1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.588777 6 C s 188 -9.530557 7 C s
72 7.056316 3 C s 39 -6.416609 2 C s
132 -5.709740 5 C py 160 -4.646290 6 C px
102 4.327020 4 C px 189 -4.206256 7 C px
185 -3.803259 7 C px 68 3.669325 3 C s
Vector 107 Occ=0.000000D+00 E= 9.233573D-01
MO Center= -3.6D-01, 3.6D-01, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.434406 7 C s 155 -6.931549 6 C s
130 -6.839791 5 C s 39 5.490328 2 C s
132 3.866816 5 C py 160 3.726659 6 C px
161 3.607663 6 C py 68 -3.117052 3 C s
72 -3.120783 3 C s 40 3.059968 2 C px
Vector 108 Occ=0.000000D+00 E= 9.361538D-01
MO Center= 9.4D-01, 2.7D-01, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.790912 4 C s 159 -9.731099 6 C s
155 9.480457 6 C s 126 -9.256252 5 C s
72 9.063304 3 C s 39 8.825032 2 C s
103 -8.478593 4 C py 68 -8.404089 3 C s
130 -8.040134 5 C s 132 -7.150576 5 C py
Vector 109 Occ=0.000000D+00 E= 9.514134D-01
MO Center= 6.8D-01, 5.4D-01, -6.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.697178 2 C s 72 -9.306502 3 C s
184 -8.905917 7 C s 159 8.565138 6 C s
101 -8.118622 4 C s 132 7.599277 5 C py
68 -7.522458 3 C s 97 7.359220 4 C s
41 7.219002 2 C py 126 -7.019166 5 C s
Vector 110 Occ=0.000000D+00 E= 9.577668D-01
MO Center= 2.5D-01, 1.1D-01, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.840237 4 C s 97 -3.030917 4 C s
68 2.502067 3 C s 159 -2.333950 6 C s
126 2.018179 5 C s 43 -1.946038 2 C s
132 -1.919218 5 C py 72 1.898980 3 C s
130 -1.879993 5 C s 103 -1.606803 4 C py
Vector 111 Occ=0.000000D+00 E= 9.937472D-01
MO Center= -1.6D-02, 9.4D-02, -2.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.874126 4 C s 159 -5.740917 6 C s
43 -5.046225 2 C s 68 4.129281 3 C s
41 -3.685509 2 C py 161 -3.638400 6 C py
155 3.328556 6 C s 45 -3.041670 2 C py
132 -2.981731 5 C py 184 -2.888405 7 C s
Vector 112 Occ=0.000000D+00 E= 1.011419D+00
MO Center= 6.9D-02, 3.9D-01, 1.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.791299 4 C s 159 -15.333517 6 C s
39 10.704397 2 C s 73 -9.966540 3 C px
184 9.933617 7 C s 72 -9.437203 3 C s
130 9.032593 5 C s 45 -6.872041 2 C py
102 -6.043911 4 C px 161 -5.490368 6 C py
Vector 113 Occ=0.000000D+00 E= 1.040678D+00
MO Center= 2.0D-01, 3.4D-01, -4.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.330124 3 C s 43 2.313528 2 C s
101 -1.912325 4 C s 41 -1.801041 2 C py
71 1.502872 3 C pz 42 -1.430939 2 C pz
187 1.394704 7 C pz 158 -1.132294 6 C pz
39 -1.126658 2 C s 184 -1.080732 7 C s
Vector 114 Occ=0.000000D+00 E= 1.068425D+00
MO Center= -4.3D-01, 5.5D-01, -1.6D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.950399 2 C s 188 8.210344 7 C s
39 8.142655 2 C s 189 7.623898 7 C px
160 6.381555 6 C px 159 -5.995778 6 C s
72 -5.851979 3 C s 69 -5.486970 3 C px
41 -5.393154 2 C py 14 -5.301479 1 O s
Vector 115 Occ=0.000000D+00 E= 1.093895D+00
MO Center= -1.0D-01, -4.7D-01, 5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.552878 5 C s 185 13.189591 7 C px
188 -12.818297 7 C s 41 -12.720101 2 C py
43 12.347614 2 C s 159 -9.608861 6 C s
68 8.307785 3 C s 155 -7.727165 6 C s
39 6.228362 2 C s 156 5.860694 6 C px
Vector 116 Occ=0.000000D+00 E= 1.112450D+00
MO Center= 1.6D-01, 9.8D-02, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.809863 4 C s 43 -8.478613 2 C s
186 -7.410193 7 C py 130 -6.529191 5 C s
188 6.546078 7 C s 217 -6.021222 8 O s
157 4.829702 6 C py 99 4.527094 4 C py
97 -3.684383 4 C s 155 3.620135 6 C s
Vector 117 Occ=0.000000D+00 E= 1.128039D+00
MO Center= -7.4D-02, 2.2D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.093239 2 C s 101 -11.131367 4 C s
40 -9.306993 2 C px 68 9.141908 3 C s
14 -8.818940 1 O s 130 8.252014 5 C s
126 -5.512233 5 C s 103 5.460285 4 C py
72 -5.330435 3 C s 70 -5.178518 3 C py
Vector 118 Occ=0.000000D+00 E= 1.147739D+00
MO Center= 8.7D-01, 6.2D-01, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 4.018553 7 C py 39 -3.537112 2 C s
184 3.494723 7 C s 101 -3.253785 4 C s
97 2.978327 4 C s 188 -2.807291 7 C s
130 2.365156 5 C s 41 2.328290 2 C py
159 2.060008 6 C s 40 -1.600325 2 C px
Vector 119 Occ=0.000000D+00 E= 1.169824D+00
MO Center= 3.8D-01, 2.6D-01, 8.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.990786 2 C s 97 -6.008292 4 C s
186 -5.491899 7 C py 101 5.444285 4 C s
159 -4.402831 6 C s 41 -4.313981 2 C py
184 -4.286553 7 C s 68 3.476625 3 C s
40 2.613712 2 C px 127 -2.623669 5 C px
Vector 120 Occ=0.000000D+00 E= 1.185097D+00
MO Center= 1.0D+00, 1.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.960532 4 C s 39 2.931247 2 C s
43 -1.639558 2 C s 188 1.508653 7 C s
186 -1.479073 7 C py 129 -1.449781 5 C pz
40 1.370797 2 C px 159 -1.371211 6 C s
73 -1.321350 3 C px 158 1.216290 6 C pz
Vector 121 Occ=0.000000D+00 E= 1.199502D+00
MO Center= 6.3D-01, 8.8D-01, -8.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.137163 7 C s 72 -3.215178 3 C s
101 2.566991 4 C s 126 2.480851 5 C s
184 2.462619 7 C s 10 2.324391 1 O s
102 -2.054516 4 C px 43 -1.943205 2 C s
100 1.934970 4 C pz 73 -1.916245 3 C px
Vector 122 Occ=0.000000D+00 E= 1.218385D+00
MO Center= -2.6D-02, 2.9D-01, -2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.627559 7 C s 184 5.885362 7 C s
130 -5.238185 5 C s 72 -4.723345 3 C s
10 4.482128 1 O s 14 -4.426696 1 O s
43 -4.270765 2 C s 44 -4.053458 2 C px
132 3.918134 5 C py 101 3.832501 4 C s
Vector 123 Occ=0.000000D+00 E= 1.237482D+00
MO Center= -1.8D+00, -6.6D-02, 3.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.126809 4 C s 155 8.572092 6 C s
126 -8.339473 5 C s 14 7.864707 1 O s
68 -7.052377 3 C s 44 6.341768 2 C px
72 -6.113525 3 C s 159 5.205373 6 C s
130 5.017801 5 C s 43 -4.828669 2 C s
Vector 124 Occ=0.000000D+00 E= 1.254777D+00
MO Center= 9.6D-02, -1.1D-01, -8.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.696171 7 C s 43 -7.850032 2 C s
97 7.480633 4 C s 159 5.882530 6 C s
155 5.839276 6 C s 72 -5.794889 3 C s
132 4.813639 5 C py 68 -4.724679 3 C s
102 -3.999612 4 C px 126 -3.626681 5 C s
Vector 125 Occ=0.000000D+00 E= 1.270520D+00
MO Center= 5.9D-01, 4.8D-01, -2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.095853 3 C s 97 -9.118367 4 C s
43 8.591417 2 C s 188 -6.531016 7 C s
130 6.363814 5 C s 101 -4.020559 4 C s
98 3.895522 4 C px 126 3.875362 5 C s
41 -3.796349 2 C py 128 3.565781 5 C py
Vector 126 Occ=0.000000D+00 E= 1.275112D+00
MO Center= -1.2D+00, -6.4D-01, 3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.552744 6 C s 126 -11.992895 5 C s
97 10.662890 4 C s 39 10.528131 2 C s
184 -9.962438 7 C s 68 -9.735869 3 C s
186 -6.204351 7 C py 40 6.123994 2 C px
157 5.074842 6 C py 99 -4.904708 4 C py
Vector 127 Occ=0.000000D+00 E= 1.279969D+00
MO Center= -1.9D-01, -2.8D-01, 4.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 30.268812 3 C s 39 -26.348123 2 C s
126 26.436255 5 C s 97 -26.282128 4 C s
155 -25.702959 6 C s 184 20.358143 7 C s
127 -12.934930 5 C px 40 -12.456756 2 C px
70 -11.644484 3 C py 99 10.938516 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295748D+00
MO Center= -6.9D-02, 3.0D-01, -1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.508082 2 C s 184 -11.903369 7 C s
43 -11.245962 2 C s 188 10.789151 7 C s
101 9.343044 4 C s 155 8.857068 6 C s
130 -7.990671 5 C s 97 7.087081 4 C s
126 -6.695019 5 C s 68 -6.494965 3 C s
Vector 129 Occ=0.000000D+00 E= 1.307237D+00
MO Center= 3.0D-01, -2.1D-02, -4.5D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.794811 5 C s 184 22.390320 7 C s
97 -21.271266 4 C s 155 -21.101997 6 C s
39 -17.009306 2 C s 68 16.683370 3 C s
127 -10.876783 5 C px 99 10.486168 4 C py
157 -10.159793 6 C py 130 9.475607 5 C s
Vector 130 Occ=0.000000D+00 E= 1.339088D+00
MO Center= -6.2D-01, 3.5D-01, 9.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.953326 3 C s 188 11.874112 7 C s
39 -8.702258 2 C s 126 7.639657 5 C s
72 -7.545527 3 C s 155 -7.548817 6 C s
160 7.480274 6 C px 97 -7.140239 4 C s
70 -6.805624 3 C py 132 6.826684 5 C py
Vector 131 Occ=0.000000D+00 E= 1.348679D+00
MO Center= -4.2D-01, 2.4D-01, 7.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.715836 3 C s 155 -8.809690 6 C s
184 7.133677 7 C s 40 -7.054338 2 C px
10 -5.466477 1 O s 70 -4.824673 3 C py
185 4.670735 7 C px 64 -4.114003 3 C s
156 4.120650 6 C px 44 -3.994607 2 C px
Vector 132 Occ=0.000000D+00 E= 1.358169D+00
MO Center= -7.2D-01, -1.5D+00, 7.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.097568 3 C s 191 2.800685 7 C pz
155 -2.646323 6 C s 46 -2.238756 2 C pz
216 2.011750 8 O pz 189 1.898828 7 C px
14 -1.794576 1 O s 43 1.753453 2 C s
70 -1.754088 3 C py 220 -1.741732 8 O pz
Vector 133 Occ=0.000000D+00 E= 1.378259D+00
MO Center= 9.0D-02, 4.5D-01, -2.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.358710 4 C s 184 -11.091753 7 C s
43 10.526704 2 C s 101 -8.524591 4 C s
10 7.085131 1 O s 39 -6.737466 2 C s
69 -6.386204 3 C px 40 5.533982 2 C px
155 -4.761044 6 C s 68 -4.643669 3 C s
Vector 134 Occ=0.000000D+00 E= 1.382423D+00
MO Center= 6.0D-01, 1.5D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.282788 5 C s 43 15.424050 2 C s
159 -12.092341 6 C s 39 -8.870281 2 C s
127 -4.421830 5 C px 130 -4.300130 5 C s
160 4.305627 6 C px 99 4.275128 4 C py
189 4.106119 7 C px 102 3.956540 4 C px
Vector 135 Occ=0.000000D+00 E= 1.403009D+00
MO Center= 5.5D-01, 9.6D-02, -5.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.351552 6 C s 113 1.599085 4 C dxz
101 -1.470635 4 C s 173 1.460004 6 C dyz
200 1.388986 7 C dxz 171 1.376169 6 C dxz
84 1.257681 3 C dxz 155 -1.258661 6 C s
97 1.078294 4 C s 43 -0.907304 2 C s
Vector 136 Occ=0.000000D+00 E= 1.418784D+00
MO Center= 1.8D-01, 1.5D-01, -1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.578124 6 C s 126 3.800598 5 C s
39 -3.777210 2 C s 155 -3.491286 6 C s
68 3.398677 3 C s 101 -3.055886 4 C s
130 -2.666966 5 C s 188 2.623614 7 C s
97 -2.314851 4 C s 186 2.063987 7 C py
Vector 137 Occ=0.000000D+00 E= 1.427537D+00
MO Center= 2.7D-01, -3.8D-02, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -8.347923 4 C s 97 7.623481 4 C s
130 -7.556915 5 C s 159 7.043454 6 C s
126 5.975966 5 C s 155 -4.849517 6 C s
39 -4.260426 2 C s 73 4.084180 3 C px
40 -4.054003 2 C px 184 4.072938 7 C s
Vector 138 Occ=0.000000D+00 E= 1.434044D+00
MO Center= -4.6D-01, -1.4D+00, 2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.696422 6 C s 43 -21.467355 2 C s
189 -12.144990 7 C px 97 5.962161 4 C s
160 -5.751805 6 C px 39 5.359562 2 C s
190 5.369474 7 C py 45 5.312651 2 C py
126 -4.556553 5 C s 101 -3.467284 4 C s
Vector 139 Occ=0.000000D+00 E= 1.440009D+00
MO Center= 9.9D-01, -8.1D-02, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.445072 2 C s 126 -15.857352 5 C s
155 14.036666 6 C s 97 12.749539 4 C s
159 -11.655529 6 C s 72 -11.288123 3 C s
130 9.695076 5 C s 68 -7.236200 3 C s
160 6.998804 6 C px 189 6.960781 7 C px
Vector 140 Occ=0.000000D+00 E= 1.456625D+00
MO Center= 1.9D-01, 1.1D-01, -3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.226906 3 C s 155 -2.060730 6 C s
188 1.910377 7 C s 142 -1.572160 5 C dxz
39 -1.455688 2 C s 130 -1.368291 5 C s
202 -1.333379 7 C dyz 42 1.292247 2 C pz
187 -1.262441 7 C pz 97 -1.185929 4 C s
Vector 141 Occ=0.000000D+00 E= 1.473692D+00
MO Center= 7.4D-01, 7.9D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.999165 4 C s 68 -10.073087 3 C s
39 9.550751 2 C s 184 -8.559134 7 C s
40 5.622396 2 C px 186 -5.033110 7 C py
43 4.134277 2 C s 101 -3.976116 4 C s
69 -3.572671 3 C px 74 3.282409 3 C py
Vector 142 Occ=0.000000D+00 E= 1.497253D+00
MO Center= 6.4D-01, 5.4D-01, -5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 20.956940 4 C s 126 -18.943575 5 C s
155 18.257365 6 C s 68 -17.130833 3 C s
188 -16.168213 7 C s 69 -14.157009 3 C px
72 13.839841 3 C s 98 -13.905239 4 C px
43 13.747615 2 C s 128 11.272697 5 C py
Vector 143 Occ=0.000000D+00 E= 1.500201D+00
MO Center= 9.2D-01, 7.8D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.799261 7 C s 97 -7.155349 4 C s
41 6.624195 2 C py 68 -5.795438 3 C s
156 5.751615 6 C px 186 4.663550 7 C py
128 4.325953 5 C py 188 -4.290662 7 C s
69 4.068772 3 C px 185 2.579339 7 C px
Vector 144 Occ=0.000000D+00 E= 1.513367D+00
MO Center= 8.0D-01, 4.1D-01, -8.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.483531 2 C s 188 5.478839 7 C s
43 -4.640910 2 C s 72 -4.288505 3 C s
98 3.698353 4 C px 69 3.457453 3 C px
101 3.149523 4 C s 70 2.653707 3 C py
128 -2.646690 5 C py 184 -2.641153 7 C s
Vector 145 Occ=0.000000D+00 E= 1.519340D+00
MO Center= 7.5D-01, -2.6D-01, -4.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.196634 6 C s 184 -15.918871 7 C s
126 -14.393294 5 C s 186 -10.624880 7 C py
39 10.041277 2 C s 159 -9.886515 6 C s
41 -7.533620 2 C py 68 7.520515 3 C s
157 7.250594 6 C py 188 6.494789 7 C s
Vector 146 Occ=0.000000D+00 E= 1.538882D+00
MO Center= 9.0D-01, 5.1D-01, -9.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.946106 3 C s 97 -18.960463 4 C s
126 17.605904 5 C s 39 -12.761826 2 C s
99 10.240486 4 C py 40 -8.681964 2 C px
70 -8.366396 3 C py 213 6.757293 8 O s
186 6.280058 7 C py 127 -6.241851 5 C px
Vector 147 Occ=0.000000D+00 E= 1.548575D+00
MO Center= 3.6D-02, 7.0D-01, 7.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.816145 2 C s 155 -10.313168 6 C s
39 9.104900 2 C s 159 -7.637992 6 C s
185 5.690409 7 C px 72 5.599675 3 C s
102 5.281499 4 C px 74 4.976330 3 C py
156 4.909101 6 C px 101 -4.576166 4 C s
Vector 148 Occ=0.000000D+00 E= 1.575953D+00
MO Center= 3.0D-01, 5.8D-02, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.274881 7 C s 39 15.166987 2 C s
68 -10.106064 3 C s 160 10.065319 6 C px
130 -7.557389 5 C s 72 -6.709110 3 C s
189 6.698205 7 C px 10 6.473951 1 O s
159 -6.305704 6 C s 40 6.220867 2 C px
Vector 149 Occ=0.000000D+00 E= 1.597093D+00
MO Center= -8.0D-01, 8.7D-01, 5.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.819310 6 C s 130 -8.737554 5 C s
41 -7.181086 2 C py 186 -6.141845 7 C py
97 -5.961391 4 C s 73 5.929133 3 C px
184 -4.959990 7 C s 72 4.721115 3 C s
70 -4.566362 3 C py 101 -4.449280 4 C s
Vector 150 Occ=0.000000D+00 E= 1.609379D+00
MO Center= 9.1D-01, -1.2D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.940909 2 C s 186 -14.038847 7 C py
40 12.035086 2 C px 184 -10.485057 7 C s
68 -10.013517 3 C s 213 -10.024721 8 O s
43 -8.001691 2 C s 155 8.000346 6 C s
126 7.231874 5 C s 10 6.543708 1 O s
Vector 151 Occ=0.000000D+00 E= 1.637143D+00
MO Center= 4.4D-01, 3.0D-01, -4.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.158149 2 C s 68 -18.071632 3 C s
184 -16.981294 7 C s 43 -11.530821 2 C s
97 10.563207 4 C s 130 -10.498953 5 C s
155 10.433341 6 C s 188 10.074101 7 C s
131 7.266557 5 C px 101 5.337575 4 C s
Vector 152 Occ=0.000000D+00 E= 1.648696D+00
MO Center= 1.2D-02, 1.7D-01, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.271539 2 C s 188 13.706329 7 C s
185 -13.535842 7 C px 155 11.501628 6 C s
184 -11.227131 7 C s 130 -10.857763 5 C s
156 -10.679255 6 C px 41 9.177005 2 C py
101 8.478905 4 C s 70 7.670016 3 C py
Vector 153 Occ=0.000000D+00 E= 1.656721D+00
MO Center= 3.0D-01, 1.7D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.290244 2 C s 68 -4.904178 3 C s
130 -4.533560 5 C s 97 4.482817 4 C s
185 -4.137435 7 C px 41 3.715974 2 C py
70 3.697804 3 C py 126 3.340301 5 C s
156 -3.193308 6 C px 40 3.032091 2 C px
Vector 154 Occ=0.000000D+00 E= 1.666774D+00
MO Center= 4.5D-01, 7.5D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.188241 6 C s 155 -13.990883 6 C s
101 -12.615529 4 C s 184 10.318540 7 C s
97 9.898934 4 C s 68 -8.663960 3 C s
72 8.638835 3 C s 188 -8.305971 7 C s
73 7.830579 3 C px 45 6.799714 2 C py
Vector 155 Occ=0.000000D+00 E= 1.700907D+00
MO Center= 1.0D+00, 3.8D-01, -9.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.834633 5 C dxz 115 -2.411669 4 C dyz
173 2.013939 6 C dyz 86 1.530082 3 C dyz
113 -1.285333 4 C dxz 133 1.277986 5 C pz
162 -1.233004 6 C pz 184 1.212044 7 C s
191 1.203670 7 C pz 75 1.184615 3 C pz
Vector 156 Occ=0.000000D+00 E= 1.711748D+00
MO Center= 8.4D-01, 3.5D-02, -9.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.622268 2 C s 130 18.363127 5 C s
188 -11.352191 7 C s 159 -9.442814 6 C s
131 -7.620408 5 C px 72 -7.431292 3 C s
97 7.219890 4 C s 45 -6.087873 2 C py
155 5.739631 6 C s 44 5.696469 2 C px
Vector 157 Occ=0.000000D+00 E= 1.732368D+00
MO Center= 4.0D-01, -1.5D-01, -3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -30.707079 7 C s 155 30.202778 6 C s
68 -27.849590 3 C s 39 26.676906 2 C s
126 -26.628031 5 C s 97 22.455424 4 C s
185 -11.860170 7 C px 101 -11.511631 4 C s
188 -10.808813 7 C s 40 10.533457 2 C px
Vector 158 Occ=0.000000D+00 E= 1.816588D+00
MO Center= 1.0D+00, 5.2D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.778080 6 C s 72 5.912269 3 C s
43 -5.299313 2 C s 160 -5.168925 6 C px
73 4.564199 3 C px 45 4.315435 2 C py
131 4.251927 5 C px 130 -3.728011 5 C s
189 -3.187845 7 C px 126 3.167083 5 C s
Vector 159 Occ=0.000000D+00 E= 1.845817D+00
MO Center= -1.4D-01, -1.6D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.561322 2 C s 184 -14.877252 7 C s
126 -10.837481 5 C s 68 -10.645618 3 C s
97 10.666549 4 C s 186 -10.558317 7 C py
155 8.562233 6 C s 188 -8.422854 7 C s
40 7.971880 2 C px 157 7.218503 6 C py
Vector 160 Occ=0.000000D+00 E= 1.897376D+00
MO Center= 4.1D-02, -7.3D-01, -5.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.178950 2 C s 68 -10.229022 3 C s
155 9.188169 6 C s 184 -5.816155 7 C s
186 -5.641427 7 C py 213 -5.612645 8 O s
126 -5.316130 5 C s 40 5.127402 2 C px
97 4.816164 4 C s 101 4.838417 4 C s
Vector 161 Occ=0.000000D+00 E= 1.934410D+00
MO Center= -7.6D-01, -5.2D-01, 9.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.950776 6 C s 43 -3.152907 2 C s
72 2.666359 3 C s 130 -2.107354 5 C s
83 2.046380 3 C dxy 73 1.855661 3 C px
160 -1.611184 6 C px 45 1.575214 2 C py
172 1.498218 6 C dyy 189 -1.482740 7 C px
Vector 162 Occ=0.000000D+00 E= 1.948929D+00
MO Center= -1.3D-01, -3.8D-01, 4.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.246923 6 C s 159 -5.094564 6 C s
39 4.934619 2 C s 68 -4.886515 3 C s
126 -4.070876 5 C s 43 3.337134 2 C s
184 -3.265366 7 C s 40 3.078439 2 C px
185 -2.955725 7 C px 186 -2.888269 7 C py
Vector 163 Occ=0.000000D+00 E= 2.028144D+00
MO Center= -7.0D-01, -2.1D-01, -1.2D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.667230 7 C s 68 -3.985513 3 C s
72 -3.803254 3 C s 132 3.593521 5 C py
130 -3.559849 5 C s 160 3.517046 6 C px
56 3.122162 2 C dyy 82 -2.994195 3 C dxx
97 2.787450 4 C s 161 2.793836 6 C py
Vector 164 Occ=0.000000D+00 E= 2.078761D+00
MO Center= -1.3D+00, -2.2D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.019729 2 C s 26 1.700169 1 O dxz
55 1.655347 2 C dxz 68 1.488755 3 C s
188 -1.470637 7 C s 97 -1.141222 4 C s
101 -1.024141 4 C s 231 0.967429 8 O dyz
72 0.828911 3 C s 159 -0.809274 6 C s
Vector 165 Occ=0.000000D+00 E= 2.093052D+00
MO Center= 9.2D-01, 7.0D-01, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.558778 6 C s 68 -4.986474 3 C s
39 4.744143 2 C s 98 -4.751202 4 C px
186 -4.668885 7 C py 128 4.470601 5 C py
184 -4.409024 7 C s 69 -4.253177 3 C px
141 4.062383 5 C dxy 112 -3.746493 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.109750D+00
MO Center= -9.7D-01, -2.4D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.631710 2 C s 101 -2.612843 4 C s
41 2.426593 2 C py 130 -2.354687 5 C s
57 2.094328 2 C dyz 188 1.979540 7 C s
200 -1.778991 7 C dxz 161 1.615629 6 C py
160 1.435940 6 C px 84 1.424959 3 C dxz
Vector 167 Occ=0.000000D+00 E= 2.150727D+00
MO Center= 1.0D+00, 1.1D+00, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.202540 4 C s 68 -6.213312 3 C s
112 -5.472548 4 C dxy 83 -5.249954 3 C dxy
141 -3.788713 5 C dxy 69 -3.218186 3 C px
159 -3.007568 6 C s 126 -2.749317 5 C s
39 2.494416 2 C s 101 2.481083 4 C s
Vector 168 Occ=0.000000D+00 E= 2.164656D+00
MO Center= 1.5D+00, 1.9D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.671114 5 C s 97 -8.804382 4 C s
155 -8.682876 6 C s 68 5.826882 3 C s
143 5.550200 5 C dyy 130 5.180384 5 C s
157 -4.977060 6 C py 39 -4.714247 2 C s
127 -4.557968 5 C px 99 4.477978 4 C py
Vector 169 Occ=0.000000D+00 E= 2.256959D+00
MO Center= -1.7D-01, -3.6D-01, 1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.266057 4 C s 155 9.012982 6 C s
68 -8.667870 3 C s 43 -8.535690 2 C s
40 7.721305 2 C px 126 -7.705071 5 C s
97 6.949345 4 C s 188 6.574768 7 C s
186 -5.666725 7 C py 39 5.415641 2 C s
Vector 170 Occ=0.000000D+00 E= 2.365721D+00
MO Center= 8.1D-02, 3.5D-01, -6.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.330702 11 H s 114 -7.194502 4 C dyy
244 -6.886296 10 H s 112 -6.441040 4 C dxy
83 -5.915130 3 C dxy 93 -5.814832 4 C s
97 5.748720 4 C s 85 5.292932 3 C dyy
68 -4.475643 3 C s 64 4.403376 3 C s
Vector 171 Occ=0.000000D+00 E= 2.371330D+00
MO Center= -4.7D-01, -6.2D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.302752 11 H s 114 4.865137 4 C dyy
140 -4.686310 5 C dxx 93 4.158171 4 C s
264 4.019827 12 H s 112 3.967926 4 C dxy
97 -3.582544 4 C s 126 3.561248 5 C s
122 -3.494362 5 C s 130 -3.087450 5 C s
Vector 172 Occ=0.000000D+00 E= 2.391969D+00
MO Center= -3.9D-01, -6.3D-02, -3.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.477117 5 C dxx 264 -7.379197 12 H s
122 6.740315 5 C s 130 6.295916 5 C s
172 -5.634892 6 C dyy 114 -5.286346 4 C dyy
126 -5.129149 5 C s 254 5.139861 11 H s
93 -4.890681 4 C s 274 4.705027 13 H s
Vector 173 Occ=0.000000D+00 E= 2.494195D+00
MO Center= -1.1D+00, 1.6D-01, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.382058 1 O s 101 -9.541638 4 C s
140 8.625120 5 C dxx 43 8.014808 2 C s
264 -7.672935 12 H s 234 -7.130712 9 H s
274 6.624008 13 H s 126 -6.250008 5 C s
97 6.005550 4 C s 155 6.028746 6 C s
Vector 174 Occ=0.000000D+00 E= 2.537126D+00
MO Center= -8.8D-01, 4.0D-03, 7.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.080024 1 O s 126 5.663627 5 C s
140 -4.577780 5 C dxx 264 4.401925 12 H s
130 3.798784 5 C s 155 -3.694991 6 C s
254 -3.583247 11 H s 112 3.488725 4 C dxy
72 -3.435847 3 C s 39 -3.406600 2 C s
Vector 175 Occ=0.000000D+00 E= 2.637945D+00
MO Center= -7.7D-01, 4.3D-01, 7.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.532525 3 C s 83 11.327076 3 C dxy
97 -10.590819 4 C s 130 -10.205223 5 C s
39 -10.060912 2 C s 126 9.985014 5 C s
244 9.908202 10 H s 112 9.075197 4 C dxy
254 -8.427203 11 H s 155 -8.307030 6 C s
Vector 176 Occ=0.000000D+00 E= 2.699569D+00
MO Center= -5.8D-01, -8.5D-02, 4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.200502 6 C dxy 274 7.410353 13 H s
10 -7.026534 1 O s 199 6.762194 7 C dxy
126 -6.426953 5 C s 264 -6.027223 12 H s
140 5.943951 5 C dxx 155 5.466200 6 C s
172 -4.214929 6 C dyy 72 -3.898747 3 C s
Vector 177 Occ=0.000000D+00 E= 2.798349D+00
MO Center= 5.2D-01, 4.0D-01, -5.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.973325 5 C s 67 0.634049 3 C pz
188 -0.633364 7 C s 10 0.627413 1 O s
38 0.602302 2 C pz 125 0.599568 5 C pz
43 0.580463 2 C s 96 0.583306 4 C pz
101 -0.577823 4 C s 63 -0.571106 3 C pz
Vector 178 Occ=0.000000D+00 E= 2.808869D+00
MO Center= -9.5D-01, -9.6D-01, 6.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.113484 2 C s 155 6.907160 6 C s
188 -6.850019 7 C s 159 -5.598205 6 C s
199 4.845826 7 C dxy 126 -4.529609 5 C s
170 4.424068 6 C dxy 72 4.250867 3 C s
68 -3.837453 3 C s 213 -3.521102 8 O s
Vector 179 Occ=0.000000D+00 E= 2.833040D+00
MO Center= -7.3D-01, -1.5D+00, 6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.928960 8 O s 186 6.902169 7 C py
39 -5.563709 2 C s 10 -5.274018 1 O s
215 4.996619 8 O py 40 -4.665455 2 C px
180 -4.430962 7 C s 185 4.373548 7 C px
155 -4.325191 6 C s 201 -4.153055 7 C dyy
Vector 180 Occ=0.000000D+00 E= 2.935573D+00
MO Center= -1.3D+00, 7.2D-02, 6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.426714 6 C s 101 -5.292396 4 C s
188 -5.102180 7 C s 189 -4.325008 7 C px
54 3.046635 2 C dxy 201 2.659138 7 C dyy
213 -2.425318 8 O s 130 2.283794 5 C s
44 2.262314 2 C px 68 -2.242155 3 C s
Vector 181 Occ=0.000000D+00 E= 2.978006D+00
MO Center= 9.9D-01, 6.3D-01, -8.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.920833 7 C s 101 1.679793 4 C s
68 1.277053 3 C s 159 -1.279518 6 C s
125 1.162817 5 C pz 189 1.093997 7 C px
67 -0.943187 3 C pz 130 -0.919344 5 C s
44 -0.911763 2 C px 121 -0.861938 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990833D+00
MO Center= 1.3D+00, 8.9D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.253825 5 C s 254 3.044462 11 H s
213 -2.883754 8 O s 264 2.856861 12 H s
184 2.521282 7 C s 188 -2.400976 7 C s
101 2.259716 4 C s 244 2.211279 10 H s
40 -2.019386 2 C px 274 1.915787 13 H s
Vector 183 Occ=0.000000D+00 E= 2.993386D+00
MO Center= 1.1D+00, 8.0D-01, -1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.513802 4 C s 68 1.324876 3 C s
244 1.263064 10 H s 96 1.204465 4 C pz
40 -1.173795 2 C px 10 -1.156873 1 O s
159 -1.138142 6 C s 254 1.116819 11 H s
264 1.020745 12 H s 184 1.015339 7 C s
Vector 184 Occ=0.000000D+00 E= 3.014695D+00
MO Center= 6.2D-02, 8.6D-04, -6.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.256391 2 C pz 154 -0.969825 6 C pz
34 -0.892743 2 C pz 150 0.722927 6 C pz
67 -0.518557 3 C pz 188 -0.515713 7 C s
43 0.504458 2 C s 200 0.449543 7 C dxz
84 0.442618 3 C dxz 101 -0.442297 4 C s
Vector 185 Occ=0.000000D+00 E= 3.073995D+00
MO Center= -1.7D-01, -3.6D-01, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.670389 4 C s 68 1.550204 3 C s
183 1.421103 7 C pz 188 1.375334 7 C s
179 -0.973190 7 C pz 159 -0.932186 6 C s
155 -0.913798 6 C s 130 -0.882766 5 C s
44 -0.869343 2 C px 97 -0.824159 4 C s
Vector 186 Occ=0.000000D+00 E= 3.132438D+00
MO Center= 1.1D+00, 4.8D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.825258 2 C s 186 -3.887395 7 C py
264 3.691198 12 H s 184 -3.469071 7 C s
244 -3.292324 10 H s 127 -3.067838 5 C px
130 2.951026 5 C s 274 2.883866 13 H s
254 -2.841195 11 H s 40 2.714759 2 C px
Vector 187 Occ=0.000000D+00 E= 3.160956D+00
MO Center= 2.7D-01, 2.2D-01, -3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.916042 2 C s 159 -6.569548 6 C s
189 4.086771 7 C px 160 3.436767 6 C px
155 2.907460 6 C s 190 -2.432536 7 C py
186 -1.827663 7 C py 188 1.806938 7 C s
274 1.776043 13 H s 45 -1.731901 2 C py
Vector 188 Occ=0.000000D+00 E= 3.201260D+00
MO Center= 1.1D+00, 4.8D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.833603 6 C s 68 5.753621 3 C s
70 -3.785294 3 C py 244 3.733315 10 H s
274 3.728163 13 H s 157 3.617913 6 C py
39 -2.886840 2 C s 126 -2.821233 5 C s
127 2.824426 5 C px 254 -2.815014 11 H s
Vector 189 Occ=0.000000D+00 E= 3.263631D+00
MO Center= 5.4D-01, 3.8D-01, -5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.767503 2 C s 159 -0.987248 6 C s
39 0.941486 2 C s 138 -0.745137 5 C dyz
51 -0.674736 2 C dyz 80 0.673296 3 C dyz
165 0.669244 6 C dxz 109 0.664530 4 C dyz
189 0.663122 7 C px 126 0.651683 5 C s
Vector 190 Occ=0.000000D+00 E= 3.269566D+00
MO Center= 6.8D-01, 3.9D-01, -7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.756600 6 C s 167 0.713440 6 C dyz
43 0.699257 2 C s 107 -0.676304 4 C dxz
136 -0.678978 5 C dxz 78 0.654557 3 C dxz
126 0.622697 5 C s 14 -0.608933 1 O s
155 -0.609112 6 C s 84 -0.600782 3 C dxz
Vector 191 Occ=0.000000D+00 E= 3.297750D+00
MO Center= 6.6D-01, 3.5D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928285 5 C pz 154 0.882281 6 C pz
38 0.873500 2 C pz 67 -0.873966 3 C pz
96 0.845908 4 C pz 115 -0.798280 4 C dyz
202 -0.757100 7 C dyz 173 0.742056 6 C dyz
55 0.699065 2 C dxz 142 0.698314 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.329811D+00
MO Center= -3.9D-01, 6.5D-02, 4.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.975911 1 O s 43 4.936764 2 C s
159 -4.614724 6 C s 213 4.127138 8 O s
14 -2.872411 1 O s 68 -2.639616 3 C s
27 -1.718177 1 O dyy 189 1.701289 7 C px
45 -1.649879 2 C py 29 -1.631998 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.405220D+00
MO Center= 4.9D-01, 2.4D-01, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.395635 4 C s 10 -1.851122 1 O s
159 1.841113 6 C s 101 -1.758443 4 C s
184 1.583037 7 C s 155 1.522297 6 C s
213 -1.108103 8 O s 132 1.097991 5 C py
130 -1.077563 5 C s 72 -1.069117 3 C s
Vector 194 Occ=0.000000D+00 E= 3.422047D+00
MO Center= 2.0D-01, 1.7D-01, -2.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.966783 1 O s 213 4.731996 8 O s
43 4.200087 2 C s 126 3.677043 5 C s
159 -2.800720 6 C s 14 -2.219774 1 O s
157 -2.156319 6 C py 186 1.902461 7 C py
189 1.835266 7 C px 39 -1.776356 2 C s
Vector 195 Occ=0.000000D+00 E= 3.477549D+00
MO Center= 7.1D-01, 2.4D-01, -7.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.966255 3 C s 43 4.865820 2 C s
184 3.331817 7 C s 70 2.588956 3 C py
160 2.154923 6 C px 213 2.098581 8 O s
97 2.082691 4 C s 101 -1.986668 4 C s
39 1.893930 2 C s 131 -1.863573 5 C px
Vector 196 Occ=0.000000D+00 E= 3.483441D+00
MO Center= 7.7D-01, 5.0D-01, -7.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.181413 7 C s 10 1.169095 1 O s
43 1.037102 2 C s 167 -0.895643 6 C dyz
213 -0.819785 8 O s 78 0.783412 3 C dxz
136 0.736357 5 C dxz 142 -0.704468 5 C dxz
113 0.691803 4 C dxz 159 -0.657891 6 C s
Vector 197 Occ=0.000000D+00 E= 3.488124D+00
MO Center= -1.1D-01, -4.9D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.503750 8 O s 155 11.071724 6 C s
68 -9.268582 3 C s 39 8.968949 2 C s
126 -8.565569 5 C s 188 -8.194177 7 C s
43 8.095719 2 C s 186 -6.910072 7 C py
184 -6.819260 7 C s 40 5.402952 2 C px
Vector 198 Occ=0.000000D+00 E= 3.492931D+00
MO Center= 6.7D-01, 4.9D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.925987 6 C s 213 -2.781709 8 O s
126 -2.381154 5 C s 39 2.121759 2 C s
186 -1.639866 7 C py 184 -1.628370 7 C s
68 -1.566631 3 C s 188 -1.456044 7 C s
157 1.336960 6 C py 40 0.911287 2 C px
Vector 199 Occ=0.000000D+00 E= 3.503839D+00
MO Center= 2.5D-01, 2.2D-01, -2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.339630 1 O s 43 6.988603 2 C s
184 -6.595296 7 C s 97 6.543010 4 C s
68 -5.318704 3 C s 213 -5.075678 8 O s
40 5.040560 2 C px 155 4.645525 6 C s
159 -4.205224 6 C s 185 -3.478673 7 C px
Vector 200 Occ=0.000000D+00 E= 3.536432D+00
MO Center= 3.9D-01, -8.8D-02, -4.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.176763 2 C s 126 -2.516532 5 C s
213 -1.574666 8 O s 186 -1.074953 7 C py
159 1.010522 6 C s 165 -0.913593 6 C dxz
68 0.900372 3 C s 98 0.852825 4 C px
157 0.823938 6 C py 264 0.823261 12 H s
Vector 201 Occ=0.000000D+00 E= 3.560596D+00
MO Center= 1.1D-01, 3.8D-01, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.859912 2 C s 126 -5.946913 5 C s
213 -5.626859 8 O s 10 4.970845 1 O s
40 4.635307 2 C px 97 4.459340 4 C s
184 -4.185242 7 C s 186 -4.088408 7 C py
70 3.771554 3 C py 43 3.380606 2 C s
Vector 202 Occ=0.000000D+00 E= 3.564641D+00
MO Center= 9.7D-01, 6.1D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.869526 6 C s 101 -2.918107 4 C s
155 -2.123923 6 C s 186 1.845695 7 C py
132 1.799251 5 C py 97 1.695416 4 C s
68 1.400595 3 C s 14 -1.384330 1 O s
102 -1.380695 4 C px 72 -1.251454 3 C s
Vector 203 Occ=0.000000D+00 E= 3.574306D+00
MO Center= 6.0D-01, 7.7D-01, -6.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.205980 3 C s 103 4.340651 4 C py
130 4.302766 5 C s 101 -3.942546 4 C s
159 3.319734 6 C s 184 -3.162458 7 C s
70 -2.951410 3 C py 41 -2.903665 2 C py
188 -2.822155 7 C s 99 2.640820 4 C py
Vector 204 Occ=0.000000D+00 E= 3.578228D+00
MO Center= 2.3D-01, 5.2D-02, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.028689 4 C s 97 1.968120 4 C s
43 1.325448 2 C s 155 -1.247099 6 C s
10 1.179968 1 O s 130 0.989959 5 C s
126 -0.946687 5 C s 159 0.893042 6 C s
132 0.870456 5 C py 196 -0.846267 7 C dyz
Vector 205 Occ=0.000000D+00 E= 3.589649D+00
MO Center= 1.1D+00, -4.1D-02, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.464910 2 C s 155 -5.654982 6 C s
159 -5.231804 6 C s 160 4.504463 6 C px
72 -4.165699 3 C s 130 4.146973 5 C s
157 -3.655963 6 C py 131 -3.617046 5 C px
213 3.546024 8 O s 126 3.476053 5 C s
Vector 206 Occ=0.000000D+00 E= 3.673392D+00
MO Center= 4.8D-01, 2.7D-01, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.099796 3 C s 213 -3.969225 8 O s
186 -3.847614 7 C py 40 3.634713 2 C px
68 -3.389880 3 C s 188 -3.386632 7 C s
132 -3.337741 5 C py 39 2.846477 2 C s
102 2.542116 4 C px 185 -2.454046 7 C px
Vector 207 Occ=0.000000D+00 E= 3.682419D+00
MO Center= 6.5D-01, 1.8D-01, -6.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.478096 6 C s 43 -5.025727 2 C s
40 -2.899988 2 C px 130 -2.787835 5 C s
45 2.611236 2 C py 101 -2.559990 4 C s
127 2.475478 5 C px 189 -2.103963 7 C px
97 2.013708 4 C s 73 1.930337 3 C px
Vector 208 Occ=0.000000D+00 E= 3.707189D+00
MO Center= 1.5D-01, 3.0D-01, -3.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.141297 4 C s 126 -3.538875 5 C s
184 -3.267438 7 C s 68 -3.230365 3 C s
159 3.044584 6 C s 155 2.828182 6 C s
72 2.668554 3 C s 101 -2.392657 4 C s
130 -2.222767 5 C s 213 -2.023036 8 O s
Vector 209 Occ=0.000000D+00 E= 3.724954D+00
MO Center= 6.4D-01, -5.0D-02, -5.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.860459 4 C s 159 1.310487 6 C s
184 -1.280933 7 C s 200 1.201514 7 C dxz
101 -1.179272 4 C s 68 -1.151977 3 C s
126 -1.155842 5 C s 194 -1.131776 7 C dxz
72 0.954504 3 C s 130 -0.944042 5 C s
Vector 210 Occ=0.000000D+00 E= 3.740545D+00
MO Center= 8.4D-01, 3.6D-01, -8.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.130731 2 C dxz 49 -0.925238 2 C dxz
173 -0.922448 6 C dyz 142 -0.910928 5 C dxz
167 0.835306 6 C dyz 129 0.822523 5 C pz
136 0.800960 5 C dxz 115 0.736021 4 C dyz
109 -0.686430 4 C dyz 84 -0.622605 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.749441D+00
MO Center= -7.9D-02, 2.4D-02, -7.6D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.663986 7 C s 97 7.071671 4 C s
126 -5.217708 5 C s 155 5.167359 6 C s
101 -4.634638 4 C s 68 -4.277187 3 C s
274 3.815887 13 H s 130 -3.603400 5 C s
72 3.557806 3 C s 159 3.161728 6 C s
Vector 212 Occ=0.000000D+00 E= 3.754353D+00
MO Center= 4.8D-01, 3.2D-01, -6.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.877288 2 C s 244 -2.277379 10 H s
68 -2.033529 3 C s 83 -1.665293 3 C dxy
274 -1.490808 13 H s 64 1.452348 3 C s
97 1.442151 4 C s 186 -1.432493 7 C py
153 -1.368663 6 C py 66 1.309686 3 C py
Vector 213 Occ=0.000000D+00 E= 3.765849D+00
MO Center= 4.0D-01, 2.6D-01, -3.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.136597 7 C s 97 -2.623886 4 C s
39 -2.513736 2 C s 68 2.438455 3 C s
130 1.688838 5 C s 186 1.646423 7 C py
10 1.634517 1 O s 72 -1.597666 3 C s
155 -1.603364 6 C s 101 1.573413 4 C s
Vector 214 Occ=0.000000D+00 E= 3.802854D+00
MO Center= 4.5D-01, 4.5D-01, -4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.378611 5 C s 97 13.887615 4 C s
155 9.445844 6 C s 68 -7.824004 3 C s
99 -5.905828 4 C py 127 5.748744 5 C px
184 -5.414938 7 C s 39 4.802916 2 C s
157 4.277522 6 C py 69 -4.120635 3 C px
Vector 215 Occ=0.000000D+00 E= 3.861705D+00
MO Center= 5.6D-01, 1.4D-02, -6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.700689 6 C s 184 -7.493723 7 C s
39 5.620761 2 C s 185 -4.475955 7 C px
126 -4.082719 5 C s 254 4.057908 11 H s
130 -3.812194 5 C s 156 -3.573722 6 C px
68 -3.372877 3 C s 244 -3.218468 10 H s
Vector 216 Occ=0.000000D+00 E= 3.868031D+00
MO Center= 5.6D-01, 2.7D-01, -5.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.739753 2 C dxz 202 -1.679099 7 C dyz
142 1.594389 5 C dxz 86 1.446884 3 C dyz
115 -1.444485 4 C dyz 173 1.397114 6 C dyz
129 -1.025453 5 C pz 71 -1.018093 3 C pz
158 1.001771 6 C pz 100 0.982705 4 C pz
Vector 217 Occ=0.000000D+00 E= 3.882958D+00
MO Center= 5.8D-01, 4.3D-01, -6.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.177746 3 C s 39 -7.249370 2 C s
97 -7.063834 4 C s 188 -4.602717 7 C s
130 4.100083 5 C s 126 3.956637 5 C s
122 -3.588473 5 C s 155 -3.491729 6 C s
264 3.282102 12 H s 98 3.199536 4 C px
Vector 218 Occ=0.000000D+00 E= 3.892733D+00
MO Center= 1.5D-01, 5.3D-01, -6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.998990 2 C s 126 -5.022296 5 C s
184 -4.383621 7 C s 97 4.075314 4 C s
186 -3.523587 7 C py 68 -3.499184 3 C s
155 3.499628 6 C s 40 3.224267 2 C px
99 -2.761943 4 C py 127 2.381150 5 C px
Vector 219 Occ=0.000000D+00 E= 3.916308D+00
MO Center= 4.3D-01, 4.5D-01, -5.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.110412 3 C s 126 6.537425 5 C s
155 -6.260795 6 C s 97 -6.025510 4 C s
39 -5.977322 2 C s 184 5.584678 7 C s
70 -4.258967 3 C py 188 3.611674 7 C s
93 3.586081 4 C s 127 -3.527457 5 C px
Vector 220 Occ=0.000000D+00 E= 3.925515D+00
MO Center= 3.9D-01, 3.0D-01, -3.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.609329 7 C s 39 5.120060 2 C s
186 -3.882974 7 C py 72 -3.113091 3 C s
68 -2.970104 3 C s 40 2.827544 2 C px
132 2.823389 5 C py 160 2.833923 6 C px
112 -2.787945 4 C dxy 54 -2.647494 2 C dxy
Vector 221 Occ=0.000000D+00 E= 3.978339D+00
MO Center= -1.7D+00, 8.2D-01, 5.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.949137 2 C s 184 -4.650730 7 C s
155 4.318469 6 C s 68 -4.162151 3 C s
97 3.367054 4 C s 126 -3.215273 5 C s
40 2.856457 2 C px 186 -2.519590 7 C py
43 -2.243891 2 C s 101 2.216996 4 C s
Vector 222 Occ=0.000000D+00 E= 4.027208D+00
MO Center= 6.2D-01, 3.3D-01, -7.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.133360 7 C s 39 16.371015 2 C s
97 12.665031 4 C s 68 -12.554862 3 C s
155 12.557088 6 C s 126 -11.723579 5 C s
112 8.544862 4 C dxy 186 -7.460965 7 C py
40 7.124059 2 C px 170 -6.925663 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.057467D+00
MO Center= 4.8D-01, 3.2D-01, -5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.607597 7 C s 72 5.281783 3 C s
132 -4.345867 5 C py 159 -4.227085 6 C s
54 -3.726015 2 C dxy 102 3.624311 4 C px
43 3.545296 2 C s 141 -3.255724 5 C dxy
128 2.681997 5 C py 185 2.642121 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097480D+00
MO Center= 1.2D+00, 1.2D+00, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.645375 10 H pz 269 0.623027 12 H pz
259 0.593542 11 H pz 159 -0.552726 6 C s
252 -0.516025 10 H pz 272 -0.484199 12 H pz
86 0.462342 3 C dyz 80 -0.459428 3 C dyz
262 -0.437006 11 H pz 136 -0.432616 5 C dxz
Vector 225 Occ=0.000000D+00 E= 4.138394D+00
MO Center= 9.0D-01, 1.2D+00, -8.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.853390 5 C s 249 0.800209 10 H pz
142 -0.710494 5 C dxz 252 -0.705098 10 H pz
269 -0.703611 12 H pz 136 0.672039 5 C dxz
43 0.641151 2 C s 86 0.614287 3 C dyz
188 -0.614501 7 C s 272 0.616982 12 H pz
Vector 226 Occ=0.000000D+00 E= 4.163666D+00
MO Center= 1.5D+00, 9.5D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.854747 11 H pz 115 0.801649 4 C dyz
262 -0.795036 11 H pz 109 -0.716874 4 C dyz
279 -0.643489 13 H pz 173 0.589481 6 C dyz
167 -0.579141 6 C dyz 282 0.569642 13 H pz
43 -0.528865 2 C s 86 -0.391126 3 C dyz
Vector 227 Occ=0.000000D+00 E= 4.184801D+00
MO Center= -4.5D-01, 4.3D-01, 1.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.251862 2 C s 68 6.462555 3 C s
130 5.992816 5 C s 155 -5.334829 6 C s
97 -4.739937 4 C s 126 4.686285 5 C s
39 -4.095414 2 C s 188 -3.660916 7 C s
101 -3.440503 4 C s 159 -2.999327 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189760D+00
MO Center= 1.7D+00, -1.7D-01, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.007996 3 C s 43 1.790318 2 C s
155 -1.758927 6 C s 126 1.579211 5 C s
97 -1.557781 4 C s 130 1.530127 5 C s
39 -1.445210 2 C s 184 1.137189 7 C s
101 -0.957148 4 C s 188 -0.930001 7 C s
Vector 229 Occ=0.000000D+00 E= 4.210867D+00
MO Center= 1.1D-01, 2.2D-01, -3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.850873 2 C s 126 -11.477840 5 C s
68 -10.548247 3 C s 155 10.349141 6 C s
184 -9.252869 7 C s 97 9.126630 4 C s
159 -5.226472 6 C s 70 4.377192 3 C py
43 4.289175 2 C s 122 4.126414 5 C s
Vector 230 Occ=0.000000D+00 E= 4.246024D+00
MO Center= 2.2D-01, 8.1D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.679573 4 C s 184 -5.204641 7 C s
254 4.912354 11 H s 68 -4.650686 3 C s
93 -4.026642 4 C s 112 -3.908978 4 C dxy
114 -3.694150 4 C dyy 39 3.181480 2 C s
101 -2.880345 4 C s 43 2.754711 2 C s
Vector 231 Occ=0.000000D+00 E= 4.266544D+00
MO Center= 7.2D-01, 4.2D-01, -8.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.776656 4 C s 126 -3.598123 5 C s
264 -3.516184 12 H s 140 3.266214 5 C dxx
254 3.113839 11 H s 114 -2.881188 4 C dyy
274 -2.751439 13 H s 244 2.552235 10 H s
122 2.367118 5 C s 83 2.109076 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.283778D+00
MO Center= 7.1D-01, 5.3D-01, -9.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.381083 6 C s 126 8.199575 5 C s
184 6.852544 7 C s 274 -5.078388 13 H s
188 4.782320 7 C s 39 -4.755464 2 C s
140 -4.554198 5 C dxx 264 4.515903 12 H s
97 -4.430078 4 C s 122 -4.223836 5 C s
Vector 233 Occ=0.000000D+00 E= 4.322096D+00
MO Center= 2.2D-01, 1.8D-01, -3.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.298265 4 C s 68 4.899105 3 C s
184 3.808187 7 C s 170 3.693470 6 C dxy
159 -3.313836 6 C s 39 -3.053191 2 C s
126 3.063431 5 C s 101 2.687163 4 C s
155 -2.691116 6 C s 199 2.593702 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.372316D+00
MO Center= 8.2D-01, 6.7D-01, -9.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.221296 4 C s 68 -7.407547 3 C s
101 -5.266071 4 C s 43 5.051291 2 C s
126 -4.360606 5 C s 155 4.350540 6 C s
64 4.298325 3 C s 184 -4.252124 7 C s
93 -4.039217 4 C s 82 3.486618 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.399137D+00
MO Center= -2.3D-01, 6.4D-01, -2.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.327400 5 C s 68 8.107081 3 C s
155 -5.905484 6 C s 39 -5.837333 2 C s
97 -5.544821 4 C s 130 -3.887099 5 C s
93 3.314329 4 C s 41 -2.932719 2 C py
122 -2.918350 5 C s 70 -2.684582 3 C py
Vector 236 Occ=0.000000D+00 E= 4.421573D+00
MO Center= -5.5D-01, 8.5D-01, -8.0D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.035661 4 C s 68 -3.024670 3 C s
72 -2.691487 3 C s 73 -2.669517 3 C px
99 -2.544861 4 C py 101 2.547612 4 C s
70 2.359945 3 C py 254 2.284952 11 H s
128 -2.242732 5 C py 10 2.152617 1 O s
Vector 237 Occ=0.000000D+00 E= 4.430812D+00
MO Center= 1.5D+00, 1.2D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.188322 5 C s 128 4.189631 5 C py
98 -3.448785 4 C px 143 -3.362527 5 C dyy
39 3.235046 2 C s 69 -3.237175 3 C px
99 3.160649 4 C py 184 -3.155696 7 C s
72 3.042243 3 C s 101 2.975724 4 C s
Vector 238 Occ=0.000000D+00 E= 4.506007D+00
MO Center= 4.7D-01, 4.2D-01, -4.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.526381 2 C s 159 -7.133585 6 C s
155 5.768298 6 C s 188 -5.588928 7 C s
39 -5.533084 2 C s 126 -4.840640 5 C s
128 4.601509 5 C py 130 4.539225 5 C s
41 -4.515351 2 C py 170 -4.381327 6 C dxy
Vector 239 Occ=0.000000D+00 E= 4.532719D+00
MO Center= 8.2D-01, 5.5D-02, -8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.157089 3 C s 130 -4.509715 5 C s
41 -4.360660 2 C py 128 4.380901 5 C py
274 4.283435 13 H s 98 -4.089210 4 C px
185 4.046512 7 C px 83 3.954554 3 C dxy
264 -3.952698 12 H s 156 3.713733 6 C px
Vector 240 Occ=0.000000D+00 E= 4.576613D+00
MO Center= 4.5D-01, 4.8D-02, -4.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.040219 11 H s 112 -5.334974 4 C dxy
114 -5.134080 4 C dyy 244 -4.157179 10 H s
264 -4.075542 12 H s 83 -4.042212 3 C dxy
140 4.011891 5 C dxx 184 -3.849722 7 C s
85 3.349444 3 C dyy 101 3.188209 4 C s
Vector 241 Occ=0.000000D+00 E= 4.728096D+00
MO Center= 3.4D-01, 2.4D-01, -3.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.634493 7 C s 39 7.518867 2 C s
56 -7.059847 2 C dyy 122 6.275997 5 C s
93 -6.206483 4 C s 199 -6.049002 7 C dxy
64 5.843531 3 C s 151 -5.594379 6 C s
126 -5.566323 5 C s 143 5.467199 5 C dyy
Vector 242 Occ=0.000000D+00 E= 4.835797D+00
MO Center= 1.4D+00, 4.6D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.749341 4 C s 126 2.656717 5 C s
244 2.637421 10 H s 159 2.467176 6 C s
264 -2.436264 12 H s 83 2.227243 3 C dxy
68 -2.033684 3 C s 188 -1.997864 7 C s
160 -1.915877 6 C px 43 -1.863469 2 C s
Vector 243 Occ=0.000000D+00 E= 4.880669D+00
MO Center= 4.4D-01, 8.2D-01, -4.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.420082 3 C s 188 -4.730651 7 C s
155 -4.385110 6 C s 130 4.152665 5 C s
43 3.900808 2 C s 170 3.666195 6 C dxy
83 -3.156859 3 C dxy 40 -2.357642 2 C px
101 -2.298321 4 C s 274 2.254019 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068162D+00
MO Center= 9.2D-01, -1.7D-01, -9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.904443 6 C dxy 39 -2.144285 2 C s
274 1.991129 13 H s 264 -1.936968 12 H s
130 -1.767494 5 C s 35 1.715133 2 C s
254 -1.705195 11 H s 101 -1.694797 4 C s
199 1.685586 7 C dxy 85 -1.560666 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.194918D+00
MO Center= -1.9D+00, 1.2D-01, 1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.525950 2 C s 188 -2.372001 7 C s
159 -1.559668 6 C s 9 1.429977 1 O pz
72 1.315352 3 C s 5 -1.149264 1 O pz
102 1.030235 4 C px 13 -1.001316 1 O pz
130 0.985732 5 C s 132 -0.916241 5 C py
Vector 246 Occ=0.000000D+00 E= 5.233550D+00
MO Center= 3.1D-01, 4.8D-01, -2.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.073262 2 C s 159 -4.805878 6 C s
189 2.154131 7 C px 54 -1.864104 2 C dxy
37 -1.836403 2 C py 66 -1.581091 3 C py
190 -1.364604 7 C py 199 1.200344 7 C dxy
68 1.193902 3 C s 95 -1.189237 4 C py
Vector 247 Occ=0.000000D+00 E= 5.253730D+00
MO Center= 9.6D-01, 9.9D-01, -9.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.143057 5 C s 73 -1.727392 3 C px
161 -1.627276 6 C py 131 -1.472794 5 C px
65 1.421778 3 C px 83 -1.397955 3 C dxy
94 1.362794 4 C px 159 -1.303072 6 C s
112 -1.290087 4 C dxy 74 1.263853 3 C py
Vector 248 Occ=0.000000D+00 E= 5.314986D+00
MO Center= -8.6D-01, -1.9D+00, 8.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.534593 8 O pz 191 -1.352902 7 C pz
208 -1.225593 8 O pz 46 1.076306 2 C pz
216 -1.055258 8 O pz 220 0.709440 8 O pz
162 0.678880 6 C pz 75 -0.539720 3 C pz
9 -0.446507 1 O pz 187 0.412061 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.366021D+00
MO Center= 1.2D+00, 6.6D-01, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.019026 2 C s 114 -3.882407 4 C dyy
159 -3.503230 6 C s 140 3.414609 5 C dxx
254 2.968267 11 H s 83 -2.639700 3 C dxy
170 2.546156 6 C dxy 85 2.485627 3 C dyy
264 -2.398437 12 H s 93 -2.299447 4 C s
Vector 250 Occ=0.000000D+00 E= 5.381839D+00
MO Center= 1.1D+00, 1.1D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -3.943988 5 C dxx 112 3.752585 4 C dxy
264 3.221619 12 H s 254 -2.898392 11 H s
172 2.836178 6 C dyy 43 2.721772 2 C s
159 -2.530679 6 C s 141 -2.118003 5 C dxy
122 -2.093940 5 C s 151 2.033935 6 C s
Vector 251 Occ=0.000000D+00 E= 5.641978D+00
MO Center= -5.1D-01, -1.5D+00, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.731862 7 C s 43 4.121674 2 C s
185 -3.890192 7 C px 159 -3.676776 6 C s
189 3.589384 7 C px 41 3.566438 2 C py
72 -3.405081 3 C s 160 3.370252 6 C px
156 -3.256212 6 C px 155 2.330199 6 C s
Vector 252 Occ=0.000000D+00 E= 5.893992D+00
MO Center= -1.9D+00, 3.2D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.933010 7 C s 186 3.157483 7 C py
40 -3.001090 2 C px 188 -2.795675 7 C s
155 -2.737743 6 C s 68 2.615483 3 C s
39 -2.467135 2 C s 83 -2.369076 3 C dxy
130 2.230403 5 C s 69 2.165884 3 C px
Vector 253 Occ=0.000000D+00 E= 6.258100D+00
MO Center= -1.9D+00, 1.7D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.094010 3 C s 83 -2.075757 3 C dxy
72 -2.015504 3 C s 56 1.825937 2 C dyy
188 1.791149 7 C s 159 -1.731838 6 C s
7 1.483618 1 O px 97 -1.473941 4 C s
101 1.426350 4 C s 8 -1.323629 1 O py
Vector 254 Occ=0.000000D+00 E= 6.534579D+00
MO Center= -7.5D-01, -1.6D+00, 7.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.586990 3 C s 199 -4.490608 7 C dxy
39 4.288119 2 C s 101 4.029676 4 C s
155 3.914455 6 C s 43 -3.669778 2 C s
40 3.309834 2 C px 184 -3.298052 7 C s
170 -2.989083 6 C dxy 126 -2.857327 5 C s
Vector 255 Occ=0.000000D+00 E= 7.043719D+00
MO Center= -1.1D+00, -1.6D+00, 1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.470971 8 O dxz 22 0.886186 1 O dyz
225 -0.803381 8 O dyz 229 -0.756207 8 O dxz
28 -0.520636 1 O dyz 231 0.411595 8 O dyz
200 0.385146 7 C dxz 188 0.377515 7 C s
10 0.317895 1 O s 83 -0.301925 3 C dxy
Vector 256 Occ=0.000000D+00 E= 7.076673D+00
MO Center= -1.9D+00, -3.0D-01, 1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.569189 1 O dyz 28 -0.966747 1 O dyz
223 -0.710606 8 O dxz 225 0.635513 8 O dyz
43 0.543912 2 C s 41 0.524195 2 C py
57 0.519499 2 C dyz 83 -0.497511 3 C dxy
130 -0.477720 5 C s 101 -0.470071 4 C s
Vector 257 Occ=0.000000D+00 E= 7.099885D+00
MO Center= -2.1D+00, 5.4D-02, 2.1D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.830693 1 O dxz 26 -1.172585 1 O dxz
43 -0.824089 2 C s 55 -0.557807 2 C dxz
223 0.462940 8 O dxz 22 -0.436562 1 O dyz
159 0.424792 6 C s 101 0.326196 4 C s
188 0.308264 7 C s 225 0.304647 8 O dyz
Vector 258 Occ=0.000000D+00 E= 7.143514D+00
MO Center= -7.7D-01, -2.1D+00, 7.3D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.368295 7 C dxy 170 1.903218 6 C dxy
56 1.487150 2 C dyy 130 1.285565 5 C s
68 -1.256765 3 C s 83 -1.211372 3 C dxy
126 -1.172041 5 C s 198 -1.106040 7 C dxx
112 -1.078858 4 C dxy 226 0.937786 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295743D+00
MO Center= -8.7D-01, -1.9D+00, 8.2D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.686584 8 O dyz 231 -1.220455 8 O dyz
223 0.932578 8 O dxz 202 -0.847307 7 C dyz
229 -0.673911 8 O dxz 55 0.541868 2 C dxz
20 -0.534526 1 O dxz 200 -0.492789 7 C dxz
216 -0.476519 8 O pz 26 0.428295 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.384696D+00
MO Center= -1.9D+00, -1.7D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.187135 1 O s 184 -1.762616 7 C s
54 1.663540 2 C dxy 12 1.576550 1 O py
188 1.504990 7 C s 234 -1.372040 9 H s
101 -1.364972 4 C s 19 -1.299287 1 O dxy
39 -1.174939 2 C s 25 1.147805 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.504991D+00
MO Center= -1.8D+00, -4.1D-01, 1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.414805 1 O s 35 -2.045556 2 C s
40 2.041958 2 C px 68 -1.924589 3 C s
53 -1.753490 2 C dxx 11 1.696219 1 O px
244 -1.536670 10 H s 85 1.427505 3 C dyy
64 1.377360 3 C s 130 1.368968 5 C s
Vector 262 Occ=0.000000D+00 E= 7.567575D+00
MO Center= -1.2D+00, -1.4D+00, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.520481 6 C s 54 2.390494 2 C dxy
43 -1.599662 2 C s 201 1.603147 7 C dyy
39 1.207846 2 C s 198 -1.156395 7 C dxx
155 -1.143343 6 C s 101 -1.089554 4 C s
222 1.091842 8 O dxy 199 -1.074715 7 C dxy
Vector 263 Occ=0.000000D+00 E= 7.629541D+00
MO Center= -1.7D+00, -6.1D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.574170 8 O s 184 3.559866 7 C s
155 -3.382981 6 C s 39 -3.169995 2 C s
186 3.012906 7 C py 10 -2.792493 1 O s
43 -2.210707 2 C s 126 2.113450 5 C s
101 2.076959 4 C s 198 -1.965510 7 C dxx
Vector 264 Occ=0.000000D+00 E= 7.719415D+00
MO Center= -1.5D+00, -8.8D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.905314 8 O s 68 6.034391 3 C s
155 -5.736531 6 C s 39 -5.594068 2 C s
184 4.924642 7 C s 40 -4.548975 2 C px
186 4.347140 7 C py 130 -3.927570 5 C s
10 -3.906967 1 O s 188 3.704958 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777647D+00
MO Center= 8.9D-01, 7.3D-01, -9.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.820215 4 C s 122 3.590631 5 C s
64 3.571880 3 C s 97 2.801324 4 C s
39 2.768452 2 C s 151 2.500165 6 C s
126 2.239160 5 C s 155 2.120306 6 C s
101 1.918187 4 C s 35 1.812312 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883031D+00
MO Center= 4.4D-01, 3.8D-01, -4.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.989822 3 C s 39 3.902122 2 C s
151 -3.438340 6 C s 35 3.275791 2 C s
122 -3.241607 5 C s 126 -2.805612 5 C s
68 2.113124 3 C s 155 -1.858097 6 C s
81 -1.725982 3 C dzz 76 -1.711552 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932945D+00
MO Center= 2.9D-01, -2.1D-01, -3.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.660705 7 C s 93 -3.209554 4 C s
39 3.023068 2 C s 184 2.876408 7 C s
151 2.835092 6 C s 35 2.667715 2 C s
155 2.636519 6 C s 101 2.326533 4 C s
188 2.225129 7 C s 195 -2.089289 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090089D+00
MO Center= 5.7D-01, 1.4D-01, -6.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.083326 7 C s 188 -5.419384 7 C s
97 5.113844 4 C s 101 -4.486747 4 C s
39 -3.653777 2 C s 180 3.463958 7 C s
93 3.265396 4 C s 43 3.177265 2 C s
155 -3.107681 6 C s 130 3.033654 5 C s
Vector 269 Occ=0.000000D+00 E= 9.132946D+00
MO Center= 4.7D-01, 3.4D-01, -4.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.091628 6 C s 68 -5.994367 3 C s
43 -5.895441 2 C s 39 5.642825 2 C s
130 -5.494800 5 C s 155 -4.719285 6 C s
126 4.358506 5 C s 72 3.712210 3 C s
64 -2.912892 3 C s 45 2.846797 2 C py
Vector 270 Occ=0.000000D+00 E= 9.230972D+00
MO Center= 7.0D-01, 3.3D-01, -7.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.856860 4 C s 126 -6.866586 5 C s
68 -6.675076 3 C s 184 -6.697527 7 C s
155 6.463975 6 C s 39 6.276641 2 C s
130 3.099934 5 C s 101 -2.915142 4 C s
188 -2.811943 7 C s 43 2.719875 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791081D+01
MO Center= -1.9D+00, -2.8D-01, 1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.840555 1 O s 10 5.429778 1 O s
209 3.634523 8 O s 43 3.550304 2 C s
159 -2.996524 6 C s 213 3.005979 8 O s
18 -2.928729 1 O dxx 23 -2.937181 1 O dzz
21 -2.919691 1 O dyy 14 -2.735581 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808366D+01
MO Center= -1.1D+00, -1.6D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.612230 8 O s 209 6.515391 8 O s
39 -4.860885 2 C s 10 -4.347889 1 O s
184 4.255924 7 C s 155 -4.000687 6 C s
68 3.627459 3 C s 6 -3.404186 1 O s
186 3.398947 7 C py 126 3.089675 5 C s
Vector 273 Occ=0.000000D+00 E= 3.477850D+01
MO Center= 7.5D-01, 3.5D-01, -7.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.150372 2 C s 155 3.020009 6 C s
151 2.964073 6 C s 93 2.902971 4 C s
97 2.767951 4 C s 64 2.709277 3 C s
122 2.664889 5 C s 68 2.457807 3 C s
126 2.440152 5 C s 184 2.362421 7 C s
Vector 274 Occ=0.000000D+00 E= 3.595005D+01
MO Center= 1.2D+00, 2.9D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.496726 4 C s 155 -5.110831 6 C s
151 -4.294049 6 C s 93 3.800743 4 C s
101 -3.649875 4 C s 188 -3.245748 7 C s
147 3.177381 6 C s 89 -2.917995 4 C s
159 2.905202 6 C s 64 2.254081 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599435D+01
MO Center= 2.3D-01, 8.1D-01, -2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.490336 6 C s 68 6.074188 3 C s
184 -5.495096 7 C s 155 4.504127 6 C s
64 4.359023 3 C s 72 -4.039800 3 C s
101 3.987671 4 C s 60 -3.437362 3 C s
97 -3.355177 4 C s 126 -3.361862 5 C s
Vector 276 Occ=0.000000D+00 E= 3.603389D+01
MO Center= 1.1D+00, -2.4D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.355353 5 C s 43 5.840080 2 C s
184 5.593419 7 C s 130 5.556002 5 C s
122 -4.431771 5 C s 188 -4.310049 7 C s
180 3.642295 7 C s 118 3.460757 5 C s
39 -3.095195 2 C s 176 -2.932978 7 C s
Vector 277 Occ=0.000000D+00 E= 3.612824D+01
MO Center= -1.1D-01, 2.8D-01, 8.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.850124 2 C s 130 -5.873462 5 C s
43 -5.298182 2 C s 188 5.191523 7 C s
35 4.405303 2 C s 31 -3.581545 2 C s
155 -3.346648 6 C s 101 2.961743 4 C s
53 -2.844542 2 C dxx 97 -2.828076 4 C s
Vector 278 Occ=0.000000D+00 E= 3.665421D+01
MO Center= 2.6D-01, 2.5D-01, -2.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.106950 2 C s 184 -4.896732 7 C s
68 -4.276285 3 C s 64 -3.155819 3 C s
35 3.116404 2 C s 155 2.974503 6 C s
151 2.797290 6 C s 180 -2.785868 7 C s
97 2.756487 4 C s 122 -2.765532 5 C s
Vector 279 Occ=0.000000D+00 E= 6.724357D+01
MO Center= -1.4D+00, -1.1D+00, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.417715 8 O s 209 3.830401 8 O s
6 3.629444 1 O s 10 3.605437 1 O s
205 -3.222854 8 O s 2 -2.896327 1 O s
43 2.909263 2 C s 159 -2.583702 6 C s
14 -2.263270 1 O s 188 2.219237 7 C s
Vector 280 Occ=0.000000D+00 E= 6.811698D+01
MO Center= -1.6D+00, -8.1D-01, 1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.319337 8 O s 10 6.143842 1 O s
39 5.530190 2 C s 184 -4.322735 7 C s
155 4.094181 6 C s 68 -4.030555 3 C s
6 3.825507 1 O s 43 3.804687 2 C s
186 -3.371829 7 C py 40 3.315525 2 C px
center of mass
--------------
x = -0.05977926 y = -0.07506094 z = -0.00144178
moments of inertia (a.u.)
------------------
604.555466480326 -100.899229936241 71.822273957963
-100.899229936241 730.055648042171 9.291434290927
71.822273957963 9.291434290927 1320.073313562174
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.292128 0.194440 0.194440 -0.096751
1 0 1 0 2.085400 0.956326 0.956326 0.172748
1 0 0 1 -0.122998 0.225437 0.225437 -0.573873
2 2 0 0 -42.617247 -222.094296 -222.094296 401.571345
2 1 1 0 -7.493750 -26.905229 -26.905229 46.316708
2 1 0 1 0.840937 20.035064 20.035064 -39.229191
2 0 2 0 -48.065575 -188.340412 -188.340412 328.615249
2 0 1 1 0.437649 2.440722 2.440722 -4.443795
2 0 0 2 -40.042962 -22.002746 -22.002746 3.962529
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.166698 0.468214 0.417458 0.000866 -0.001992 0.001272
2 C -1.546000 0.528321 0.152822 -0.000582 -0.000709 -0.000092
3 C -0.263549 2.799662 0.042453 -0.001038 0.001261 0.000723
4 C 2.378897 2.902659 -0.242863 0.002452 -0.001791 -0.000521
5 C 3.683081 0.626545 -0.381707 -0.000885 0.001828 0.000212
6 C 2.415548 -1.673519 -0.252918 -0.000665 0.000522 0.000311
7 C -0.273763 -1.901884 0.018320 0.001472 -0.001921 -0.000740
8 O -1.441409 -3.984787 0.133877 -0.000063 0.000550 0.000107
9 H -4.780366 2.158281 0.126195 -0.001841 0.002575 -0.001173
10 H -1.335889 4.549886 0.181373 0.000314 -0.000272 0.000040
11 H 3.345119 4.702275 -0.338462 -0.000043 -0.000124 -0.000067
12 H 5.725015 0.643612 -0.599172 0.000412 0.000401 -0.000068
13 H 3.448935 -3.439434 -0.371124 -0.000399 -0.000327 -0.000005
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.13 |
----------------------------------------
| WALL | 0.00 | 6.91 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -382.25258532 -7.0D-05 0.00320 0.00061 0.01235 0.05596 586.3
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 1.39423 0.00097
2 Stretch 1 9 0.96388 0.00320
3 Stretch 2 3 1.38153 0.00074
4 Stretch 2 7 1.45332 0.00080
5 Stretch 3 4 1.40751 0.00136
6 Stretch 3 10 1.08868 -0.00039
7 Stretch 4 5 1.39012 -0.00179
8 Stretch 4 11 1.08208 -0.00013
9 Stretch 5 6 1.39140 0.00097
10 Stretch 5 12 1.08669 0.00042
11 Stretch 6 7 1.43544 -0.00042
12 Stretch 6 13 1.08453 0.00008
13 Stretch 7 8 1.26508 -0.00044
14 Bend 1 2 3 120.84430 0.00025
15 Bend 1 2 7 116.45600 0.00036
16 Bend 2 1 9 107.33076 0.00071
17 Bend 2 3 4 121.75209 -0.00030
18 Bend 2 3 10 118.76691 0.00022
19 Bend 2 7 6 112.93394 -0.00015
20 Bend 2 7 8 122.84315 -0.00014
21 Bend 3 2 7 122.69874 -0.00061
22 Bend 3 4 5 117.73235 0.00025
23 Bend 3 4 11 120.56600 -0.00011
24 Bend 4 3 10 119.48100 0.00008
25 Bend 4 5 6 121.06547 0.00032
26 Bend 4 5 12 119.47545 -0.00037
27 Bend 5 4 11 121.70080 -0.00014
28 Bend 5 6 7 123.81237 0.00049
29 Bend 5 6 13 120.52010 0.00003
30 Bend 6 5 12 119.45889 0.00005
31 Bend 6 7 8 124.22286 0.00029
32 Bend 7 6 13 115.66595 -0.00052
33 Torsion 1 2 3 4 -179.52503 0.00005
34 Torsion 1 2 3 10 0.48964 0.00001
35 Torsion 1 2 7 6 179.99813 0.00001
36 Torsion 1 2 7 8 -0.07643 -0.00004
37 Torsion 2 3 4 5 -0.76949 -0.00008
38 Torsion 2 3 4 11 179.56125 -0.00005
39 Torsion 2 7 6 5 -0.16421 -0.00006
40 Torsion 2 7 6 13 -179.70798 -0.00001
41 Torsion 3 2 1 9 12.14759 0.00036
42 Torsion 3 2 7 6 -0.35561 0.00002
43 Torsion 3 2 7 8 179.56983 -0.00003
44 Torsion 3 4 5 6 0.25243 0.00004
45 Torsion 3 4 5 12 -179.90573 0.00003
46 Torsion 4 3 2 7 0.84384 0.00005
47 Torsion 4 5 6 7 0.21130 0.00003
48 Torsion 4 5 6 13 179.73394 -0.00002
49 Torsion 5 4 3 10 179.21574 -0.00004
50 Torsion 5 6 7 8 179.91154 -0.00001
51 Torsion 6 5 4 11 179.91771 0.00001
52 Torsion 7 2 1 9 -168.19913 0.00037
53 Torsion 7 2 3 10 -179.14150 0.00001
54 Torsion 7 6 5 12 -179.63056 0.00005
55 Torsion 8 7 6 13 0.36778 0.00004
56 Torsion 10 3 4 11 -0.45352 -0.00001
57 Torsion 11 4 5 12 -0.24045 -0.00000
58 Torsion 12 5 6 13 -0.10792 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12619E-06
Largest S eigenvalue : 7.02245E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 7.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 153.4
Time prior to 1st pass: 153.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2523990118 -7.19D+02 1.42D-03 1.69D-03 155.0
d= 0,ls=0.0,diis 2 -382.2526460574 -2.47D-04 1.58D-04 3.76D-05 156.6
d= 0,ls=0.0,diis 3 -382.2526443403 1.72D-06 1.16D-04 6.11D-05 158.3
d= 0,ls=0.0,diis 4 -382.2526493973 -5.06D-06 5.34D-05 7.99D-06 159.9
d= 0,ls=0.0,diis 5 -382.2526500727 -6.75D-07 1.88D-05 1.56D-06 161.6
d= 0,ls=0.0,diis 6 -382.2526502382 -1.66D-07 4.43D-06 5.43D-08 163.2
Total DFT energy = -382.252650238185
One electron energy = -1198.331880975205
Coulomb energy = 530.850871851251
Exchange-Corr. energy = -51.868878962482
Nuclear repulsion energy = 337.097237848252
Numeric. integr. density = 57.999994362587
Total iterative time = 9.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899661D+01
MO Center= -2.2D+00, 2.5D-01, 2.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463276 1 O s
10 0.038617 1 O s 43 0.028767 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887387D+01
MO Center= -7.6D-01, -2.1D+00, 7.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045616 8 O s 39 -0.025553 2 C s
155 -0.025096 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005325D+01
MO Center= -8.2D-01, 2.8D-01, 7.4D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565177 2 C s 31 0.452679 2 C s
39 0.059015 2 C s 35 0.033826 2 C s
188 0.027860 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004247D+01
MO Center= -1.4D-01, -1.0D+00, 8.1D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565190 7 C s 176 0.452866 7 C s
184 0.051167 7 C s 180 0.034563 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001387D+01
MO Center= -1.4D-01, 1.5D+00, 1.9D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565040 3 C s 60 0.452631 3 C s
159 -0.045758 6 C s 68 0.041854 3 C s
64 0.038604 3 C s 155 0.027786 6 C s
101 0.026586 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000839D+01
MO Center= 1.9D+00, 3.3D-01, -2.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564634 5 C s 118 0.452365 5 C s
126 0.046612 5 C s 130 -0.043294 5 C s
43 -0.042749 2 C s 122 0.036953 5 C s
188 0.030219 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000145D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564572 4 C s 89 0.452291 4 C s
97 0.044757 4 C s 93 0.037756 4 C s
188 -0.035320 7 C s 101 -0.033546 4 C s
Vector 8 Occ=2.000000D+00 E=-9.986798D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565111 6 C s 147 0.452768 6 C s
155 0.044364 6 C s 151 0.036914 6 C s
Vector 9 Occ=2.000000D+00 E=-8.939050D-01
MO Center= -2.0D+00, 3.8D-01, 1.6D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508450 1 O s 10 0.349882 1 O s
2 -0.172203 1 O s 35 0.129557 2 C s
39 0.123153 2 C s 1 -0.111631 1 O s
233 0.093062 9 H s 40 0.069314 2 C px
68 -0.067523 3 C s 36 -0.066610 2 C px
Vector 10 Occ=2.000000D+00 E=-7.913394D-01
MO Center= -5.7D-01, -1.7D+00, 5.1D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459587 8 O s 213 0.358230 8 O s
180 0.208339 7 C s 184 0.168068 7 C s
205 -0.159281 8 O s 204 -0.103279 8 O s
176 -0.097310 7 C s 39 -0.092199 2 C s
211 0.090762 8 O py 151 0.084641 6 C s
Vector 11 Occ=2.000000D+00 E=-6.675701D-01
MO Center= 7.0D-01, 6.0D-01, -7.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.249029 4 C s 64 0.244076 3 C s
122 0.239250 5 C s 151 0.169392 6 C s
35 0.156449 2 C s 209 -0.107442 8 O s
213 -0.097328 8 O s 97 0.096522 4 C s
89 -0.093961 4 C s 60 -0.089564 3 C s
Vector 12 Occ=2.000000D+00 E=-5.704828D-01
MO Center= 5.9D-01, 4.0D-01, -6.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.269446 3 C s 122 -0.263022 5 C s
151 -0.237280 6 C s 35 0.211710 2 C s
155 -0.108259 6 C s 68 0.107695 3 C s
6 -0.101866 1 O s 60 -0.102245 3 C s
118 0.096993 5 C s 126 -0.095553 5 C s
Vector 13 Occ=2.000000D+00 E=-5.430673D-01
MO Center= 3.9D-01, 2.7D-01, -4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272046 4 C s 180 -0.219061 7 C s
35 -0.217307 2 C s 151 -0.182543 6 C s
209 0.161362 8 O s 213 0.145067 8 O s
155 -0.110357 6 C s 39 -0.109769 2 C s
89 -0.100819 4 C s 97 0.097667 4 C s
Vector 14 Occ=2.000000D+00 E=-4.534678D-01
MO Center= -3.1D-01, 3.1D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.196841 2 C s 151 0.193998 6 C s
64 0.188084 3 C s 35 -0.157708 2 C s
68 0.156094 3 C s 188 0.153074 7 C s
189 0.149404 7 C px 7 -0.141708 1 O px
159 -0.136308 6 C s 8 0.128482 1 O py
Vector 15 Occ=2.000000D+00 E=-4.158018D-01
MO Center= 5.5D-01, 3.6D-01, -6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226723 7 C s 93 0.203210 4 C s
122 -0.194211 5 C s 65 0.124856 3 C px
152 -0.124124 6 C px 37 -0.122672 2 C py
209 -0.122076 8 O s 213 -0.104612 8 O s
264 -0.103910 12 H s 35 -0.100170 2 C s
Vector 16 Occ=2.000000D+00 E=-3.714956D-01
MO Center= -2.3D-01, 4.8D-01, 7.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.163665 1 O px 36 -0.149484 2 C px
151 0.145826 6 C s 8 -0.142502 1 O py
66 0.131638 3 C py 130 0.126844 5 C s
234 -0.125458 9 H s 11 0.120040 1 O px
95 0.115513 4 C py 274 0.112573 13 H s
Vector 17 Occ=2.000000D+00 E=-3.201915D-01
MO Center= 8.1D-01, 6.8D-01, -8.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.156566 4 C px 123 0.150867 5 C px
180 0.138737 7 C s 65 -0.134558 3 C px
254 0.128276 11 H s 188 0.121142 7 C s
264 0.119487 12 H s 8 0.117683 1 O py
90 0.112273 4 C px 119 0.108805 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006422D-01
MO Center= 1.1D-02, 3.5D-01, -6.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.161404 2 C py 66 -0.147294 3 C py
7 0.143392 1 O px 181 0.115581 7 C px
11 0.114188 1 O px 180 -0.113112 7 C s
33 0.112060 2 C py 93 0.111666 4 C s
244 -0.106271 10 H s 62 -0.104583 3 C py
Vector 19 Occ=2.000000D+00 E=-2.642549D-01
MO Center= 5.2D-01, 3.8D-01, -5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.149363 6 C px 66 -0.142646 3 C py
244 -0.138750 10 H s 35 0.132182 2 C s
95 0.123653 4 C py 274 0.114183 13 H s
130 -0.110490 5 C s 243 -0.110216 10 H s
180 -0.108040 7 C s 122 -0.105396 5 C s
Vector 20 Occ=2.000000D+00 E=-2.484831D-01
MO Center= -7.4D-01, 1.7D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.232562 1 O pz 13 0.197741 1 O pz
5 0.159383 1 O pz 38 0.150294 2 C pz
10 0.137071 1 O s 34 0.097187 2 C pz
153 -0.097272 6 C py 8 -0.095843 1 O py
183 0.095405 7 C pz 6 0.089538 1 O s
Vector 21 Occ=2.000000D+00 E=-2.403576D-01
MO Center= 1.4D-01, 2.1D-01, -3.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.163680 2 C s 153 -0.137701 6 C py
9 -0.132998 1 O pz 8 -0.130494 1 O py
159 -0.121086 6 C s 13 -0.117001 1 O pz
124 0.116754 5 C py 72 0.115797 3 C s
38 -0.112532 2 C pz 95 -0.111892 4 C py
Vector 22 Occ=2.000000D+00 E=-2.204383D-01
MO Center= -8.3D-01, -6.4D-01, 5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.283498 4 C s 188 -0.277958 7 C s
43 0.270270 2 C s 211 -0.206761 8 O py
213 0.194204 8 O s 8 -0.181076 1 O py
215 -0.150073 8 O py 209 0.148522 8 O s
72 0.147751 3 C s 207 -0.145439 8 O py
Vector 23 Occ=2.000000D+00 E=-1.961296D-01
MO Center= 8.0D-01, -2.9D-02, -8.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152772 4 C px 181 0.147637 7 C px
123 0.144555 5 C px 65 0.140984 3 C px
152 -0.131270 6 C px 156 -0.122462 6 C px
264 0.119911 12 H s 7 0.117751 1 O px
274 -0.113213 13 H s 211 -0.110395 8 O py
Vector 24 Occ=2.000000D+00 E=-1.830780D-01
MO Center= -8.9D-02, -3.6D-01, 4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.162492 1 O pz 13 0.145222 1 O pz
211 0.139178 8 O py 182 -0.132403 7 C py
213 -0.119327 8 O s 37 0.115583 2 C py
5 0.111763 1 O pz 124 -0.107444 5 C py
153 0.105427 6 C py 207 0.099286 8 O py
Vector 25 Occ=2.000000D+00 E=-1.768982D-01
MO Center= -3.7D-01, -1.9D-01, -1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.225231 2 C s 9 0.212678 1 O pz
13 0.193199 1 O pz 5 0.145855 1 O pz
72 -0.130930 3 C s 188 0.117692 7 C s
8 0.111725 1 O py 125 -0.111596 5 C pz
154 -0.108792 6 C pz 183 -0.106944 7 C pz
Vector 26 Occ=2.000000D+00 E=-1.433838D-01
MO Center= 2.1D-01, -2.8D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241669 8 O pz 216 0.213746 8 O pz
96 -0.184251 4 C pz 183 0.170545 7 C pz
208 0.166105 8 O pz 67 -0.144180 3 C pz
100 -0.138907 4 C pz 125 -0.128383 5 C pz
92 -0.121799 4 C pz 71 -0.114410 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.373196D-02
MO Center= 3.7D-01, 3.6D-01, -3.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219557 3 C pz 71 0.196793 3 C pz
125 -0.192950 5 C pz 154 -0.184539 6 C pz
129 -0.172862 5 C pz 9 -0.164018 1 O pz
13 -0.158226 1 O pz 158 -0.155287 6 C pz
63 0.146513 3 C pz 38 0.141448 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.375540D-02
MO Center= -5.7D-01, -1.8D+00, 5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.996589 2 C s 159 -0.916505 6 C s
189 0.454607 7 C px 210 0.342371 8 O px
214 0.333165 8 O px 190 -0.276750 7 C py
160 0.254706 6 C px 72 -0.252568 3 C s
206 0.239541 8 O px 130 0.217683 5 C s
Vector 29 Occ=2.000000D+00 E=-6.480533D-03
MO Center= 9.1D-02, -3.9D-01, -1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248442 8 O pz 216 0.237550 8 O pz
188 0.216009 7 C s 100 0.203207 4 C pz
42 -0.195296 2 C pz 43 -0.192785 2 C s
96 0.192648 4 C pz 38 -0.176789 2 C pz
158 -0.175627 6 C pz 208 0.171277 8 O pz
Vector 30 Occ=0.000000D+00 E= 9.476324D-02
MO Center= -8.3D-01, 3.3D+00, -1.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.700897 2 C s 246 -3.542351 10 H s
130 3.149751 5 C s 256 -2.407571 11 H s
159 -2.380754 6 C s 74 2.012545 3 C py
101 2.005887 4 C s 73 -1.625307 3 C px
72 1.372081 3 C s 103 1.293872 4 C py
Vector 31 Occ=0.000000D+00 E= 1.049518D-01
MO Center= 1.8D+00, 1.8D+00, -2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.096779 7 C s 159 -5.505893 6 C s
130 -4.459720 5 C s 160 3.975570 6 C px
266 3.815536 12 H s 256 3.696316 11 H s
189 3.652526 7 C px 72 -3.073225 3 C s
43 2.983428 2 C s 131 -2.867953 5 C px
Vector 32 Occ=0.000000D+00 E= 1.188236D-01
MO Center= 2.0D+00, 9.7D-01, -2.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.830671 7 C s 43 -7.624624 2 C s
256 5.791611 11 H s 101 5.596899 4 C s
102 -5.494253 4 C px 131 5.396824 5 C px
266 -5.405036 12 H s 130 -4.382416 5 C s
103 -4.151444 4 C py 72 -3.942229 3 C s
Vector 33 Occ=0.000000D+00 E= 1.348020D-01
MO Center= 1.0D+00, 4.1D-03, -8.0D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.983456 2 C s 159 -10.399073 6 C s
130 9.602800 5 C s 276 -7.608119 13 H s
246 -7.275008 10 H s 161 -6.542048 6 C py
44 5.888966 2 C px 131 -5.902645 5 C px
45 -5.788422 2 C py 73 -5.615055 3 C px
Vector 34 Occ=0.000000D+00 E= 1.489906D-01
MO Center= 1.1D+00, 6.5D-01, -1.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.363074 5 C s 72 -7.510525 3 C s
266 7.096814 12 H s 43 6.980794 2 C s
256 -6.886273 11 H s 131 -6.639186 5 C px
103 6.428248 4 C py 276 -5.911227 13 H s
246 5.872205 10 H s 160 3.954999 6 C px
Vector 35 Occ=0.000000D+00 E= 1.573472D-01
MO Center= 2.0D-01, 5.4D-01, -4.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.536514 5 C s 75 -1.239059 3 C pz
72 -1.101686 3 C s 43 1.066457 2 C s
103 0.977015 4 C py 256 -0.977839 11 H s
246 0.869504 10 H s 188 -0.766790 7 C s
162 -0.734907 6 C pz 46 0.688241 2 C pz
Vector 36 Occ=0.000000D+00 E= 1.782413D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.006825 4 C pz 133 -1.574069 5 C pz
75 -0.936433 3 C pz 162 0.427848 6 C pz
159 -0.351316 6 C s 73 -0.320184 3 C px
188 0.315428 7 C s 187 0.302241 7 C pz
129 -0.243790 5 C pz 101 0.232782 4 C s
Vector 37 Occ=0.000000D+00 E= 1.847553D-01
MO Center= -4.8D-01, -1.5D-01, 7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.419713 6 C s 130 8.034721 5 C s
101 6.785364 4 C s 44 5.782423 2 C px
188 -5.503433 7 C s 73 -5.113315 3 C px
45 -3.941380 2 C py 161 -3.786284 6 C py
246 -3.233269 10 H s 236 2.990715 9 H s
Vector 38 Occ=0.000000D+00 E= 1.893166D-01
MO Center= 1.1D+00, 1.0D+00, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.274587 4 C s 43 -3.831804 2 C s
159 -2.935624 6 C s 188 2.416128 7 C s
73 -2.263626 3 C px 72 -1.959692 3 C s
190 1.565936 7 C py 102 -1.426804 4 C px
131 1.268191 5 C px 256 1.157745 11 H s
Vector 39 Occ=0.000000D+00 E= 2.006035D-01
MO Center= -1.6D+00, 5.1D-01, -2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.637762 4 C s 188 28.655231 7 C s
43 -16.822341 2 C s 159 -15.118714 6 C s
73 -12.398502 3 C px 130 -10.826532 5 C s
72 -10.194397 3 C s 189 9.600366 7 C px
102 -9.000046 4 C px 44 -6.811051 2 C px
Vector 40 Occ=0.000000D+00 E= 2.111834D-01
MO Center= 2.8D-01, 4.3D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.974705 2 C s 130 15.700050 5 C s
188 -14.859273 7 C s 101 -9.626840 4 C s
131 -6.566720 5 C px 44 6.163021 2 C px
103 5.340638 4 C py 190 -4.685062 7 C py
159 -4.516881 6 C s 102 4.022133 4 C px
Vector 41 Occ=0.000000D+00 E= 2.132013D-01
MO Center= 3.9D-01, 4.8D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.509946 2 C s 188 -5.830647 7 C s
130 5.439780 5 C s 101 -5.320236 4 C s
131 -3.837314 5 C px 103 2.895073 4 C py
102 2.832891 4 C px 190 -2.804612 7 C py
73 -2.196118 3 C px 44 2.122458 2 C px
Vector 42 Occ=0.000000D+00 E= 2.192673D-01
MO Center= 2.3D+00, 1.7D+00, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.902664 7 C s 159 -11.306880 6 C s
72 -10.088479 3 C s 160 9.028269 6 C px
189 7.229414 7 C px 130 -7.074682 5 C s
102 -7.016980 4 C px 256 6.424951 11 H s
266 5.598320 12 H s 132 5.360439 5 C py
Vector 43 Occ=0.000000D+00 E= 2.220149D-01
MO Center= 4.4D-01, 2.8D+00, -4.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.868070 5 C s 43 21.270531 2 C s
188 -20.219808 7 C s 159 -10.216177 6 C s
131 -8.733986 5 C px 103 7.181238 4 C py
246 -6.957574 10 H s 74 6.094753 3 C py
45 -5.562252 2 C py 44 5.513469 2 C px
Vector 44 Occ=0.000000D+00 E= 2.293240D-01
MO Center= 6.6D-02, 2.5D-02, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.001320 6 C s 43 -4.594893 2 C s
72 4.143794 3 C s 160 -3.727404 6 C px
189 -2.886803 7 C px 188 -2.683108 7 C s
73 2.378870 3 C px 131 2.179933 5 C px
132 -2.170177 5 C py 45 2.036857 2 C py
Vector 45 Occ=0.000000D+00 E= 2.367461D-01
MO Center= 1.4D+00, -1.8D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.504327 2 C s 159 -16.564601 6 C s
131 -11.935293 5 C px 130 10.344436 5 C s
101 -9.744627 4 C s 188 -9.050622 7 C s
266 8.192724 12 H s 189 6.667098 7 C px
44 6.261580 2 C px 74 6.030655 3 C py
Vector 46 Occ=0.000000D+00 E= 2.420787D-01
MO Center= 1.1D+00, -7.8D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.372920 5 C s 72 26.317174 3 C s
159 24.344582 6 C s 73 18.351436 3 C px
102 15.113146 4 C px 101 -14.922253 4 C s
160 -12.655147 6 C px 43 -11.733623 2 C s
45 11.351110 2 C py 44 -10.146853 2 C px
Vector 47 Occ=0.000000D+00 E= 2.553709D-01
MO Center= 8.0D-01, -1.0D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.129736 4 C s 104 -2.768360 4 C pz
133 2.757201 5 C pz 159 -2.709815 6 C s
191 -2.379751 7 C pz 73 -2.123223 3 C px
103 -1.742884 4 C py 246 -1.737536 10 H s
161 -1.690515 6 C py 74 1.578243 3 C py
Vector 48 Occ=0.000000D+00 E= 2.594640D-01
MO Center= 6.1D-01, 1.1D+00, -9.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.686939 3 C s 103 -13.470990 4 C py
74 12.935413 3 C py 130 -12.423638 5 C s
43 10.274250 2 C s 101 -10.041227 4 C s
102 7.410554 4 C px 246 -6.797164 10 H s
256 6.049541 11 H s 161 -6.018083 6 C py
Vector 49 Occ=0.000000D+00 E= 2.602720D-01
MO Center= 6.2D-01, -3.5D-01, -2.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.166654 2 C s 72 -19.091803 3 C s
101 -17.148661 4 C s 189 16.791474 7 C px
132 15.076371 5 C py 130 14.934638 5 C s
102 -13.332370 4 C px 159 -12.769299 6 C s
160 10.493357 6 C px 190 -6.519271 7 C py
Vector 50 Occ=0.000000D+00 E= 2.634008D-01
MO Center= 1.3D-01, 2.6D-01, -9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.772783 3 C s 130 -4.007892 5 C s
75 3.622186 3 C pz 46 -3.558982 2 C pz
43 -3.299843 2 C s 102 3.268128 4 C px
132 -2.737468 5 C py 189 -2.602647 7 C px
159 2.328937 6 C s 104 -2.214107 4 C pz
Vector 51 Occ=0.000000D+00 E= 2.706195D-01
MO Center= 1.3D+00, 4.8D-02, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.190749 2 C s 160 9.711941 6 C px
131 -8.154902 5 C px 276 -7.919034 13 H s
266 7.112324 12 H s 159 -6.333221 6 C s
103 6.272499 4 C py 44 5.346034 2 C px
161 -5.211110 6 C py 256 -5.020422 11 H s
Vector 52 Occ=0.000000D+00 E= 2.750511D-01
MO Center= 5.0D-01, 4.0D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.847545 4 C s 159 -13.445221 6 C s
130 -12.629468 5 C s 72 10.260257 3 C s
103 -10.261175 4 C py 43 -9.193496 2 C s
132 -7.417899 5 C py 131 6.556672 5 C px
188 5.904310 7 C s 256 5.804191 11 H s
Vector 53 Occ=0.000000D+00 E= 2.810722D-01
MO Center= 4.9D-01, -4.8D-01, 7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -7.910634 7 C pz 46 7.229071 2 C pz
162 6.650348 6 C pz 133 -5.689406 5 C pz
75 -5.459896 3 C pz 104 5.347450 4 C pz
101 4.944653 4 C s 130 2.876100 5 C s
72 -2.810564 3 C s 73 -2.613678 3 C px
Vector 54 Occ=0.000000D+00 E= 2.843769D-01
MO Center= 2.8D-01, 1.7D-02, -8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.090110 5 C s 72 -17.109517 3 C s
188 -9.512039 7 C s 102 -8.728676 4 C px
161 -8.494436 6 C py 159 8.437516 6 C s
131 -7.901415 5 C px 103 7.696718 4 C py
132 7.298530 5 C py 43 -6.736269 2 C s
Vector 55 Occ=0.000000D+00 E= 3.056092D-01
MO Center= 6.2D-01, -2.7D-01, -4.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.503438 6 C s 43 61.925965 2 C s
72 36.018248 3 C s 130 -33.792650 5 C s
102 30.254347 4 C px 189 27.561431 7 C px
132 -25.424512 5 C py 73 16.386326 3 C px
103 -15.337020 4 C py 190 -15.371378 7 C py
Vector 56 Occ=0.000000D+00 E= 3.149439D-01
MO Center= 1.1D+00, -6.3D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.594005 4 C s 188 -49.294321 7 C s
159 -44.422722 6 C s 132 -41.158692 5 C py
130 40.002336 5 C s 160 -36.499828 6 C px
43 -31.007416 2 C s 161 -26.680831 6 C py
73 -16.041752 3 C px 45 -14.684570 2 C py
Vector 57 Occ=0.000000D+00 E= 3.266726D-01
MO Center= 8.5D-02, 2.0D-01, -6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.273024 4 C s 130 -43.319635 5 C s
188 37.571502 7 C s 43 -26.123505 2 C s
159 -26.251292 6 C s 103 -15.039470 4 C py
72 13.039018 3 C s 132 -10.454052 5 C py
131 9.446000 5 C px 189 7.898799 7 C px
Vector 58 Occ=0.000000D+00 E= 3.382105D-01
MO Center= 1.7D-01, 3.2D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 64.105530 7 C s 72 -51.719609 3 C s
160 35.674049 6 C px 132 30.533399 5 C py
102 -29.224841 4 C px 159 -29.006303 6 C s
189 27.227758 7 C px 101 20.609296 4 C s
73 -17.512496 3 C px 161 13.692765 6 C py
Vector 59 Occ=0.000000D+00 E= 3.454294D-01
MO Center= 1.0D-01, 3.4D-01, -3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.481707 5 C s 43 45.491060 2 C s
159 -33.015856 6 C s 72 -28.977932 3 C s
188 -28.873943 7 C s 73 -20.491862 3 C px
44 19.768345 2 C px 45 -17.524238 2 C py
131 -11.873433 5 C px 103 11.373872 4 C py
Vector 60 Occ=0.000000D+00 E= 3.498146D-01
MO Center= 4.6D-01, -1.2D-02, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.292071 5 C s 43 10.478588 2 C s
188 -8.649059 7 C s 159 -6.070286 6 C s
44 3.650762 2 C px 101 -3.442978 4 C s
45 -3.104292 2 C py 72 -2.756149 3 C s
133 2.502129 5 C pz 104 -2.099626 4 C pz
Vector 61 Occ=0.000000D+00 E= 3.590349D-01
MO Center= -5.5D-01, 8.5D-01, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.458702 7 C s 43 45.555376 2 C s
101 -33.270152 4 C s 72 22.550608 3 C s
102 17.638565 4 C px 73 15.870452 3 C px
159 -13.678155 6 C s 130 13.134955 5 C s
132 -12.477625 5 C py 44 11.387304 2 C px
Vector 62 Occ=0.000000D+00 E= 3.801562D-01
MO Center= -1.2D+00, 4.4D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.263892 4 C s 72 -9.678275 3 C s
43 9.583866 2 C s 130 9.554236 5 C s
131 -6.040610 5 C px 44 5.995086 2 C px
132 5.876175 5 C py 160 4.871284 6 C px
73 -3.875650 3 C px 188 -3.847086 7 C s
Vector 63 Occ=0.000000D+00 E= 3.964640D-01
MO Center= -3.9D-01, 3.8D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.466323 7 C s 72 -30.281805 3 C s
73 -19.777068 3 C px 102 -16.277374 4 C px
101 15.829154 4 C s 132 15.241827 5 C py
160 15.129330 6 C px 43 -13.088018 2 C s
161 9.535368 6 C py 189 8.309333 7 C px
Vector 64 Occ=0.000000D+00 E= 4.133456D-01
MO Center= 2.8D-01, 1.3D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.001934 7 C s 72 -28.240774 3 C s
43 -26.155359 2 C s 132 24.695696 5 C py
102 -22.606183 4 C px 159 19.876872 6 C s
160 18.078686 6 C px 130 -13.045854 5 C s
74 -11.220477 3 C py 131 6.550744 5 C px
Vector 65 Occ=0.000000D+00 E= 4.160412D-01
MO Center= 9.0D-01, 1.1D+00, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.743566 4 C s 159 -13.625452 6 C s
102 -13.495974 4 C px 73 -13.153150 3 C px
43 -11.480432 2 C s 72 -10.542463 3 C s
130 10.571198 5 C s 131 10.577164 5 C px
188 8.489242 7 C s 256 8.228412 11 H s
Vector 66 Occ=0.000000D+00 E= 4.223233D-01
MO Center= -2.0D-01, 1.3D+00, 7.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.700358 5 C s 188 -22.219811 7 C s
103 20.158240 4 C py 74 -16.271675 3 C py
159 13.804789 6 C s 72 -12.564735 3 C s
189 -11.269734 7 C px 160 -10.246256 6 C px
256 -9.421551 11 H s 246 8.164990 10 H s
Vector 67 Occ=0.000000D+00 E= 4.356975D-01
MO Center= 7.0D-01, 1.8D-01, -5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.731404 5 C s 43 25.963326 2 C s
72 -24.626810 3 C s 159 -21.635264 6 C s
73 -17.207267 3 C px 131 -15.805957 5 C px
45 -12.255588 2 C py 188 -11.685820 7 C s
102 -9.556126 4 C px 160 9.153622 6 C px
Vector 68 Occ=0.000000D+00 E= 4.440076D-01
MO Center= 9.3D-01, -4.0D-01, -9.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.608254 5 C s 188 -12.280967 7 C s
43 11.369299 2 C s 159 -11.104183 6 C s
161 -10.964415 6 C py 131 -10.741435 5 C px
276 -7.872905 13 H s 45 -5.918896 2 C py
160 5.507225 6 C px 44 5.432734 2 C px
Vector 69 Occ=0.000000D+00 E= 4.529095D-01
MO Center= -2.4D-01, -1.5D+00, 9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.185247 5 C s 43 16.732849 2 C s
72 -16.796713 3 C s 101 -14.897182 4 C s
188 -14.876278 7 C s 44 10.461245 2 C px
132 10.462709 5 C py 102 -9.687548 4 C px
131 -9.600896 5 C px 160 7.492264 6 C px
Vector 70 Occ=0.000000D+00 E= 4.758674D-01
MO Center= -1.3D+00, -5.5D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.239236 2 C s 72 -16.832992 3 C s
160 15.329640 6 C px 132 14.922959 5 C py
101 -13.016299 4 C s 188 12.155720 7 C s
14 -11.386704 1 O s 102 -8.925103 4 C px
189 8.179109 7 C px 130 6.898021 5 C s
Vector 71 Occ=0.000000D+00 E= 4.828180D-01
MO Center= -1.4D+00, -9.9D-01, 3.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.451194 1 O s 43 5.814541 2 C s
160 5.753232 6 C px 188 5.544514 7 C s
130 -5.497055 5 C s 190 -5.270247 7 C py
159 -5.062546 6 C s 189 4.428445 7 C px
191 -4.336107 7 C pz 101 -4.273956 4 C s
Vector 72 Occ=0.000000D+00 E= 4.890487D-01
MO Center= -1.3D+00, -1.0D+00, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.650297 2 C s 101 -23.422137 4 C s
160 20.237006 6 C px 132 16.081772 5 C py
72 -14.371833 3 C s 189 14.408505 7 C px
188 13.097808 7 C s 190 -10.887683 7 C py
159 -9.103584 6 C s 161 7.019847 6 C py
Vector 73 Occ=0.000000D+00 E= 4.975652D-01
MO Center= -2.7D-02, -9.5D-01, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.364861 4 C s 159 -39.695016 6 C s
103 -18.574226 4 C py 130 -16.503758 5 C s
188 14.030676 7 C s 189 14.024549 7 C px
132 -13.821188 5 C py 45 -13.621963 2 C py
43 -9.383161 2 C s 161 -9.093400 6 C py
Vector 74 Occ=0.000000D+00 E= 5.056876D-01
MO Center= 4.2D-01, 1.3D-01, -6.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.652860 2 C s 101 -25.258087 4 C s
188 -24.927521 7 C s 130 22.520167 5 C s
131 -12.735322 5 C px 103 9.040236 4 C py
102 6.609893 4 C px 190 -5.978734 7 C py
44 5.732846 2 C px 266 5.459779 12 H s
Vector 75 Occ=0.000000D+00 E= 5.227225D-01
MO Center= 2.0D-01, 7.7D-02, 5.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.311181 5 C s 188 -14.601727 7 C s
161 -12.826392 6 C py 44 10.101768 2 C px
189 -7.898731 7 C px 73 -7.415239 3 C px
45 -6.113064 2 C py 276 -5.184838 13 H s
126 4.722088 5 C s 131 -4.365989 5 C px
Vector 76 Occ=0.000000D+00 E= 5.448197D-01
MO Center= 2.7D-01, -2.1D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.215595 7 C s 159 -19.513509 6 C s
101 18.761749 4 C s 189 12.831187 7 C px
72 -9.751582 3 C s 73 -9.635964 3 C px
160 7.891338 6 C px 45 -7.558281 2 C py
217 -5.430898 8 O s 102 -4.957158 4 C px
Vector 77 Occ=0.000000D+00 E= 5.587040D-01
MO Center= 3.4D-01, 2.0D-01, -9.0D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.039686 7 C s 43 -32.456993 2 C s
130 -28.599948 5 C s 159 14.004436 6 C s
101 12.990082 4 C s 132 10.656850 5 C py
161 10.155315 6 C py 72 -9.975609 3 C s
44 -9.641461 2 C px 102 -9.652733 4 C px
Vector 78 Occ=0.000000D+00 E= 5.696292D-01
MO Center= -1.8D-01, -7.2D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.707481 2 C s 159 -34.646577 6 C s
189 14.943785 7 C px 188 -13.152868 7 C s
190 -10.504353 7 C py 130 7.886002 5 C s
45 -7.206749 2 C py 102 5.982837 4 C px
132 -5.919469 5 C py 126 5.646409 5 C s
Vector 79 Occ=0.000000D+00 E= 5.953165D-01
MO Center= -1.6D-01, -1.4D-01, 7.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.294036 3 C s 14 -5.713995 1 O s
131 4.894209 5 C px 39 4.640567 2 C s
217 4.543315 8 O s 103 -4.502709 4 C py
74 4.132164 3 C py 44 -4.070688 2 C px
159 -3.581886 6 C s 43 3.154235 2 C s
Vector 80 Occ=0.000000D+00 E= 6.006581D-01
MO Center= 5.7D-01, 1.9D-01, -7.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.324362 4 C s 43 -13.010581 2 C s
155 7.675237 6 C s 130 -7.421858 5 C s
188 7.213425 7 C s 68 -6.324651 3 C s
184 5.953879 7 C s 159 -5.432625 6 C s
217 -5.115280 8 O s 72 4.013685 3 C s
Vector 81 Occ=0.000000D+00 E= 6.123836D-01
MO Center= 3.6D-01, 2.8D-01, -9.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.822111 2 C s 72 -8.656863 3 C s
184 7.835285 7 C s 159 -7.212238 6 C s
68 7.165835 3 C s 130 7.168889 5 C s
189 7.132380 7 C px 14 -7.005759 1 O s
39 5.990706 2 C s 160 5.681396 6 C px
Vector 82 Occ=0.000000D+00 E= 6.332403D-01
MO Center= 9.2D-01, 6.5D-01, -7.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.787036 2 C s 101 -7.066527 4 C s
159 -6.597408 6 C s 72 6.112911 3 C s
160 5.534314 6 C px 130 -5.158653 5 C s
131 -4.347238 5 C px 74 4.159836 3 C py
102 4.118485 4 C px 189 4.097055 7 C px
Vector 83 Occ=0.000000D+00 E= 6.415689D-01
MO Center= 9.9D-01, 7.9D-01, -1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.158299 3 C s 68 -1.767182 3 C s
39 1.648120 2 C s 130 -1.591236 5 C s
101 -1.416622 4 C s 97 1.287343 4 C s
43 1.148341 2 C s 159 0.945925 6 C s
74 0.910906 3 C py 102 0.845649 4 C px
Vector 84 Occ=0.000000D+00 E= 6.510660D-01
MO Center= -3.8D-01, 6.9D-01, 6.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.697400 3 C s 159 14.278713 6 C s
188 -13.959007 7 C s 101 -11.473724 4 C s
160 -8.658198 6 C px 189 -7.920681 7 C px
73 7.632002 3 C px 102 7.197981 4 C px
132 -6.731085 5 C py 97 6.353695 4 C s
Vector 85 Occ=0.000000D+00 E= 6.735656D-01
MO Center= 3.4D-01, 6.4D-01, -5.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.638487 5 C s 97 10.326968 4 C s
159 -9.352072 6 C s 68 -8.337872 3 C s
101 7.709050 4 C s 73 -6.676950 3 C px
155 5.948011 6 C s 103 -5.665742 4 C py
74 4.911577 3 C py 246 -4.838271 10 H s
Vector 86 Occ=0.000000D+00 E= 6.823150D-01
MO Center= 1.7D-01, 9.5D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.942083 6 C s 43 5.420584 2 C s
189 3.757889 7 C px 72 -2.616087 3 C s
126 -2.583180 5 C s 160 2.402207 6 C px
188 2.208926 7 C s 155 2.060175 6 C s
190 -1.635712 7 C py 68 1.619614 3 C s
Vector 87 Occ=0.000000D+00 E= 6.944839D-01
MO Center= 7.9D-01, 2.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.540306 2 C s 159 -11.909748 6 C s
189 7.012880 7 C px 130 -5.635836 5 C s
101 -5.597343 4 C s 126 -4.828616 5 C s
160 4.633065 6 C px 190 -4.353796 7 C py
161 3.829832 6 C py 103 -3.753319 4 C py
Vector 88 Occ=0.000000D+00 E= 6.976056D-01
MO Center= 3.6D-01, 2.2D-01, 2.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.593195 2 C s 159 -15.277052 6 C s
189 10.442670 7 C px 101 -9.494886 4 C s
130 -8.961835 5 C s 160 8.059266 6 C px
126 -6.484772 5 C s 190 -6.402402 7 C py
161 6.007625 6 C py 73 5.713136 3 C px
Vector 89 Occ=0.000000D+00 E= 7.216288D-01
MO Center= 6.5D-01, 2.6D-01, -4.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.934953 6 C s 188 5.619125 7 C s
132 4.763074 5 C py 101 -4.574632 4 C s
43 -4.292849 2 C s 155 -3.486568 6 C s
68 -3.442842 3 C s 72 -3.051893 3 C s
45 3.022288 2 C py 102 -2.913379 4 C px
Vector 90 Occ=0.000000D+00 E= 7.290646D-01
MO Center= 3.3D-01, 7.5D-01, -9.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.133446 6 C s 72 16.987571 3 C s
132 -15.877770 5 C py 101 15.183868 4 C s
188 -10.697534 7 C s 102 10.442733 4 C px
160 -9.771590 6 C px 103 -7.385628 4 C py
68 6.953586 3 C s 74 6.232070 3 C py
Vector 91 Occ=0.000000D+00 E= 7.320726D-01
MO Center= 1.6D-01, 4.0D-01, -1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.831460 6 C s 72 21.114028 3 C s
130 -16.863095 5 C s 101 -16.549651 4 C s
73 13.464054 3 C px 102 10.683511 4 C px
45 9.945855 2 C py 43 -9.576244 2 C s
189 -9.129118 7 C px 68 -8.422765 3 C s
Vector 92 Occ=0.000000D+00 E= 7.505199D-01
MO Center= 2.0D-01, 2.0D-01, -8.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.742440 7 C s 43 -29.219619 2 C s
130 -27.597369 5 C s 101 22.851725 4 C s
39 13.637675 2 C s 44 -10.368284 2 C px
103 -8.368104 4 C py 131 7.914493 5 C px
155 -7.948930 6 C s 126 7.747871 5 C s
Vector 93 Occ=0.000000D+00 E= 7.680635D-01
MO Center= -7.6D-02, 3.9D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.484692 7 C s 130 11.450156 5 C s
101 -5.310441 4 C s 189 -4.850587 7 C px
159 4.460794 6 C s 103 3.743603 4 C py
97 3.407491 4 C s 160 -3.232281 6 C px
68 -3.035180 3 C s 44 2.809362 2 C px
Vector 94 Occ=0.000000D+00 E= 7.741776D-01
MO Center= 4.9D-01, 3.0D-01, 4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.646832 7 C s 130 -10.182159 5 C s
43 -4.268531 2 C s 189 3.742425 7 C px
160 3.709453 6 C px 44 -3.460702 2 C px
101 3.289110 4 C s 132 3.043020 5 C py
103 -2.866733 4 C py 161 2.525823 6 C py
Vector 95 Occ=0.000000D+00 E= 7.802290D-01
MO Center= 6.3D-01, 5.3D-01, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.656283 5 C s 188 -9.251388 7 C s
189 -4.358035 7 C px 159 4.277984 6 C s
97 3.646478 4 C s 103 3.529601 4 C py
68 -3.309312 3 C s 160 -3.007563 6 C px
72 -2.628927 3 C s 101 -2.495880 4 C s
Vector 96 Occ=0.000000D+00 E= 7.837751D-01
MO Center= 1.2D+00, 2.6D-01, -7.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.068621 5 C s 188 -18.220484 7 C s
159 14.478835 6 C s 97 12.356421 4 C s
101 -9.424684 4 C s 189 -9.125668 7 C px
160 -8.665699 6 C px 126 -7.981978 5 C s
103 6.605930 4 C py 39 5.662485 2 C s
Vector 97 Occ=0.000000D+00 E= 7.999334D-01
MO Center= 6.6D-01, 9.3D-01, -9.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.235560 2 C s 188 -27.197709 7 C s
130 22.436743 5 C s 101 -20.882578 4 C s
97 14.416241 4 C s 131 -12.193760 5 C px
39 -10.325059 2 C s 126 -10.235900 5 C s
74 9.795168 3 C py 184 9.575604 7 C s
Vector 98 Occ=0.000000D+00 E= 8.072245D-01
MO Center= 1.1D+00, 9.2D-01, -8.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 12.472340 4 C px 188 -12.198506 7 C s
39 11.941008 2 C s 72 10.906692 3 C s
132 -10.313687 5 C py 43 8.799251 2 C s
160 -7.201181 6 C px 126 6.893463 5 C s
255 -6.476007 11 H s 103 6.419125 4 C py
Vector 99 Occ=0.000000D+00 E= 8.145252D-01
MO Center= 1.2D+00, 6.5D-01, -2.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.189128 6 C s 130 25.673144 5 C s
72 -22.176383 3 C s 43 17.482559 2 C s
73 -16.235478 3 C px 131 -14.005947 5 C px
126 -13.607161 5 C s 68 11.881670 3 C s
45 -11.649083 2 C py 155 11.269214 6 C s
Vector 100 Occ=0.000000D+00 E= 8.172782D-01
MO Center= 4.0D-01, -1.2D-01, 8.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.827233 6 C s 72 10.743946 3 C s
101 -8.497071 4 C s 160 -7.412987 6 C px
73 7.355052 3 C px 188 -5.983171 7 C s
102 5.549855 4 C px 130 -5.342511 5 C s
39 -5.025153 2 C s 45 4.968769 2 C py
Vector 101 Occ=0.000000D+00 E= 8.268215D-01
MO Center= 8.5D-01, 1.1D-01, -2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.369004 2 C s 159 -16.033914 6 C s
160 14.632201 6 C px 101 -11.159895 4 C s
68 -10.346912 3 C s 184 -9.293687 7 C s
39 8.637744 2 C s 189 7.709028 7 C px
132 7.267269 5 C py 44 7.105799 2 C px
Vector 102 Occ=0.000000D+00 E= 8.321764D-01
MO Center= 1.9D-01, -4.2D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.355980 7 C s 101 12.802749 4 C s
159 -10.065792 6 C s 126 7.058796 5 C s
39 -6.628174 2 C s 188 6.370899 7 C s
103 -6.143853 4 C py 161 -5.732992 6 C py
217 -5.596442 8 O s 97 -5.516257 4 C s
Vector 103 Occ=0.000000D+00 E= 8.585823D-01
MO Center= 5.9D-01, 3.2D-01, -1.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.491387 7 C s 130 3.101831 5 C s
155 -2.912168 6 C s 188 -1.930130 7 C s
72 -1.645161 3 C s 185 1.470636 7 C px
102 -1.177381 4 C px 156 1.027994 6 C px
158 -0.884090 6 C pz 161 -0.884574 6 C py
Vector 104 Occ=0.000000D+00 E= 8.719460D-01
MO Center= 7.1D-01, 7.2D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.202362 7 C s 155 -3.992152 6 C s
72 -3.648497 3 C s 132 3.294452 5 C py
102 -2.778084 4 C px 130 -2.771917 5 C s
160 2.394827 6 C px 189 2.254280 7 C px
97 2.085783 4 C s 184 1.925418 7 C s
Vector 105 Occ=0.000000D+00 E= 8.798393D-01
MO Center= 4.8D-01, 4.2D-02, -3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.071130 7 C s 72 -11.268964 3 C s
130 -10.621324 5 C s 43 -9.714061 2 C s
132 9.659010 5 C py 68 9.575397 3 C s
102 -8.286074 4 C px 160 7.929652 6 C px
184 -7.027813 7 C s 101 6.839519 4 C s
Vector 106 Occ=0.000000D+00 E= 9.002282D-01
MO Center= 1.5D-01, 5.0D-02, 3.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.431441 6 C s 188 -10.024765 7 C s
72 7.141628 3 C s 39 -7.022645 2 C s
132 -5.956054 5 C py 160 -4.873936 6 C px
102 4.436975 4 C px 189 -4.420182 7 C px
68 4.257251 3 C s 185 -4.135079 7 C px
Vector 107 Occ=0.000000D+00 E= 9.217742D-01
MO Center= -3.7D-01, 4.0D-01, -1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.370022 7 C s 155 -6.146487 6 C s
130 -5.863572 5 C s 39 5.269260 2 C s
132 3.478270 5 C py 160 3.331188 6 C px
161 3.153779 6 C py 68 -3.033766 3 C s
72 -2.906328 3 C s 189 2.733391 7 C px
Vector 108 Occ=0.000000D+00 E= 9.363757D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.013705 4 C s 159 -9.884377 6 C s
155 9.589635 6 C s 126 -9.265298 5 C s
72 9.040172 3 C s 39 8.681495 2 C s
103 -8.445931 4 C py 68 -8.313097 3 C s
130 -7.763830 5 C s 132 -7.287529 5 C py
Vector 109 Occ=0.000000D+00 E= 9.516698D-01
MO Center= 6.9D-01, 5.3D-01, -7.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.796505 2 C s 72 -9.152986 3 C s
184 -8.924985 7 C s 159 8.594089 6 C s
101 -8.219383 4 C s 68 -7.755260 3 C s
97 7.553598 4 C s 132 7.562435 5 C py
41 7.298628 2 C py 126 -7.155863 5 C s
Vector 110 Occ=0.000000D+00 E= 9.585409D-01
MO Center= 2.2D-01, 9.5D-02, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.857755 4 C s 97 -2.278130 4 C s
43 -2.067600 2 C s 68 1.726479 3 C s
130 -1.515417 5 C s 126 1.461719 5 C s
72 1.307913 3 C s 132 -1.297738 5 C py
103 -1.283140 4 C py 159 -1.238076 6 C s
Vector 111 Occ=0.000000D+00 E= 9.920218D-01
MO Center= 2.6D-02, 1.1D-01, -1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.958125 4 C s 43 -5.802408 2 C s
159 -5.245171 6 C s 68 4.153528 3 C s
41 -3.819099 2 C py 161 -3.550825 6 C py
184 -3.322311 7 C s 155 3.285656 6 C s
132 -3.100250 5 C py 45 -2.786056 2 C py
Vector 112 Occ=0.000000D+00 E= 1.011086D+00
MO Center= 6.0D-02, 3.6D-01, 7.4D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.940605 4 C s 159 -15.684710 6 C s
39 10.510520 2 C s 184 10.124153 7 C s
73 -9.924667 3 C px 72 -9.294959 3 C s
130 9.285042 5 C s 45 -7.009318 2 C py
102 -5.898578 4 C px 161 -5.752726 6 C py
Vector 113 Occ=0.000000D+00 E= 1.041481D+00
MO Center= 2.1D-01, 3.4D-01, -4.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.997169 2 C s 68 1.972161 3 C s
41 -1.532577 2 C py 71 1.503399 3 C pz
42 -1.455384 2 C pz 187 1.402200 7 C pz
130 1.244919 5 C s 158 -1.152855 6 C pz
101 -0.991813 4 C s 185 0.917800 7 C px
Vector 114 Occ=0.000000D+00 E= 1.068266D+00
MO Center= -4.1D-01, 5.5D-01, 1.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.773961 2 C s 39 8.199442 2 C s
188 7.941337 7 C s 189 7.842682 7 C px
160 6.544961 6 C px 159 -6.312653 6 C s
72 -5.840697 3 C s 41 -5.726216 2 C py
101 -5.661156 4 C s 69 -5.623983 3 C px
Vector 115 Occ=0.000000D+00 E= 1.094083D+00
MO Center= -1.0D-01, -4.8D-01, 3.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.696037 5 C s 185 13.091525 7 C px
188 -12.799758 7 C s 41 -12.573733 2 C py
43 11.641324 2 C s 159 -9.414247 6 C s
68 8.295119 3 C s 155 -7.581688 6 C s
39 6.097970 2 C s 156 5.782322 6 C px
Vector 116 Occ=0.000000D+00 E= 1.112328D+00
MO Center= 1.3D-01, 1.2D-01, -1.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.535904 4 C s 43 -8.356335 2 C s
186 -7.318758 7 C py 130 -6.823525 5 C s
188 6.546359 7 C s 217 -6.031569 8 O s
157 4.795128 6 C py 99 4.540553 4 C py
155 3.642335 6 C s 97 -3.618998 4 C s
Vector 117 Occ=0.000000D+00 E= 1.127155D+00
MO Center= -6.4D-02, 2.2D-01, -1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.208058 2 C s 101 -11.167384 4 C s
68 9.406930 3 C s 40 -9.356149 2 C px
14 -8.833219 1 O s 130 8.317109 5 C s
103 5.496814 4 C py 126 -5.395799 5 C s
72 -5.344226 3 C s 70 -5.247092 3 C py
Vector 118 Occ=0.000000D+00 E= 1.148274D+00
MO Center= 8.7D-01, 6.4D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -3.764061 7 C py 39 3.561797 2 C s
184 -3.409379 7 C s 101 2.971496 4 C s
97 -2.699240 4 C s 188 2.291106 7 C s
41 -2.272587 2 C py 159 -2.079001 6 C s
130 -1.561225 5 C s 40 1.517128 2 C px
Vector 119 Occ=0.000000D+00 E= 1.168930D+00
MO Center= 3.4D-01, 2.8D-01, 6.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.462812 2 C s 101 6.422900 4 C s
97 -6.363831 4 C s 186 -5.841436 7 C py
159 -4.735998 6 C s 184 -4.446554 7 C s
41 -4.370239 2 C py 68 3.602061 3 C s
188 3.101381 7 C s 40 2.984209 2 C px
Vector 120 Occ=0.000000D+00 E= 1.184767D+00
MO Center= 1.0D+00, 1.2D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.617990 4 C s 39 2.442822 2 C s
43 -1.727792 2 C s 129 -1.587772 5 C pz
188 1.447927 7 C s 158 1.319449 6 C pz
40 1.252395 2 C px 186 -1.202643 7 C py
73 -1.092249 3 C px 200 -1.082994 7 C dxz
Vector 121 Occ=0.000000D+00 E= 1.200809D+00
MO Center= 7.3D-01, 9.5D-01, -9.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.021156 7 C s 72 -2.550120 3 C s
100 2.042442 4 C pz 101 1.986206 4 C s
126 1.947919 5 C s 184 1.949445 7 C s
10 1.704327 1 O s 71 -1.672914 3 C pz
102 -1.621912 4 C px 73 -1.523162 3 C px
Vector 122 Occ=0.000000D+00 E= 1.220696D+00
MO Center= -1.2D-01, 2.3D-01, -2.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.586753 7 C s 184 6.505179 7 C s
130 -5.868482 5 C s 72 -5.023377 3 C s
14 -4.837979 1 O s 10 4.656141 1 O s
43 -4.470318 2 C s 44 -4.449654 2 C px
132 4.272133 5 C py 186 4.112185 7 C py
Vector 123 Occ=0.000000D+00 E= 1.237986D+00
MO Center= -1.8D+00, -9.6D-02, 2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.517543 4 C s 155 8.833881 6 C s
126 -8.328560 5 C s 14 7.836197 1 O s
68 -7.172004 3 C s 72 -6.586807 3 C s
44 6.137936 2 C px 43 -5.720428 2 C s
159 5.529887 6 C s 130 4.721299 5 C s
Vector 124 Occ=0.000000D+00 E= 1.252553D+00
MO Center= 8.5D-02, -1.2D-01, -8.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.988631 7 C s 43 -7.098036 2 C s
97 6.769578 4 C s 72 -5.667228 3 C s
155 5.402434 6 C s 159 5.383769 6 C s
132 4.634928 5 C py 68 -3.896201 3 C s
102 -3.881305 4 C px 126 -3.094102 5 C s
Vector 125 Occ=0.000000D+00 E= 1.270067D+00
MO Center= 7.1D-01, 4.9D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.854731 3 C s 97 -8.907373 4 C s
43 8.295744 2 C s 130 6.519687 5 C s
188 -6.210877 7 C s 98 3.894854 4 C px
41 -3.825096 2 C py 101 -3.822871 4 C s
186 -3.833396 7 C py 128 3.671577 5 C py
Vector 126 Occ=0.000000D+00 E= 1.274444D+00
MO Center= -1.4D+00, -4.0D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.183726 6 C s 126 -8.784939 5 C s
39 7.591632 2 C s 97 7.526945 4 C s
184 -7.522703 7 C s 68 -6.502776 3 C s
186 -4.884017 7 C py 40 4.522736 2 C px
157 3.897602 6 C py 99 -3.544756 4 C py
Vector 127 Occ=0.000000D+00 E= 1.279711D+00
MO Center= -1.5D-01, -4.8D-01, 1.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.352226 3 C s 126 27.873837 5 C s
97 -27.649504 4 C s 39 -27.414875 2 C s
155 -27.375094 6 C s 184 21.299063 7 C s
127 -13.451095 5 C px 40 -13.125466 2 C px
70 -12.199573 3 C py 99 11.597665 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295851D+00
MO Center= -9.2D-02, 1.6D-01, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.457635 2 C s 184 -13.169473 7 C s
43 -11.664504 2 C s 188 11.560555 7 C s
155 9.946949 6 C s 101 9.894183 4 C s
130 -8.952406 5 C s 97 8.429410 4 C s
126 -7.974816 5 C s 68 -7.581693 3 C s
Vector 129 Occ=0.000000D+00 E= 1.308374D+00
MO Center= 3.8D-01, 6.2D-02, -1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.740758 5 C s 184 21.953267 7 C s
97 -20.920156 4 C s 155 -20.821522 6 C s
39 -16.774205 2 C s 68 16.762490 3 C s
127 -10.683214 5 C px 99 10.461968 4 C py
157 -10.179774 6 C py 130 8.665830 5 C s
Vector 130 Occ=0.000000D+00 E= 1.341818D+00
MO Center= -6.3D-01, 4.0D-01, 8.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.820402 3 C s 188 11.644162 7 C s
39 -8.380191 2 C s 160 7.337893 6 C px
155 -7.272106 6 C s 72 -7.071424 3 C s
70 -6.743638 3 C py 132 6.761378 5 C py
126 6.645760 5 C s 97 -6.567124 4 C s
Vector 131 Occ=0.000000D+00 E= 1.349248D+00
MO Center= -4.1D-01, 2.3D-01, 6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.465403 3 C s 155 -8.789985 6 C s
40 -6.990325 2 C px 184 6.784292 7 C s
10 -5.509137 1 O s 185 4.754186 7 C px
70 -4.691732 3 C py 156 4.209584 6 C px
64 -4.044268 3 C s 44 -3.998790 2 C px
Vector 132 Occ=0.000000D+00 E= 1.358010D+00
MO Center= -7.2D-01, -1.6D+00, 7.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.986366 3 C s 191 2.831179 7 C pz
155 -2.439434 6 C s 46 -2.254202 2 C pz
216 2.022219 8 O pz 189 1.808327 7 C px
220 -1.754563 8 O pz 188 1.731272 7 C s
14 -1.667293 1 O s 70 -1.671417 3 C py
Vector 133 Occ=0.000000D+00 E= 1.378454D+00
MO Center= 9.3D-02, 4.5D-01, -2.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.108761 4 C s 184 -11.051324 7 C s
43 10.738471 2 C s 101 -8.637966 4 C s
10 7.176871 1 O s 39 -7.175644 2 C s
69 -6.405306 3 C px 40 5.513712 2 C px
155 -4.790098 6 C s 68 -4.623352 3 C s
Vector 134 Occ=0.000000D+00 E= 1.383372D+00
MO Center= 5.6D-01, 1.6D-01, -9.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.252564 5 C s 43 15.517312 2 C s
159 -12.367495 6 C s 39 -8.739698 2 C s
127 -4.388406 5 C px 160 4.395715 6 C px
99 4.361061 4 C py 130 -4.381015 5 C s
189 4.276192 7 C px 97 -4.082289 4 C s
Vector 135 Occ=0.000000D+00 E= 1.403254D+00
MO Center= 5.6D-01, 9.6D-02, -6.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.602942 4 C dxz 159 1.575512 6 C s
173 1.464570 6 C dyz 200 1.391875 7 C dxz
171 1.376555 6 C dxz 84 1.280718 3 C dxz
101 -1.067278 4 C s 97 0.975958 4 C s
115 -0.891729 4 C dyz 71 0.802740 3 C pz
Vector 136 Occ=0.000000D+00 E= 1.417989D+00
MO Center= 1.8D-01, 1.6D-01, -3.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.238909 6 C s 39 -2.799098 2 C s
126 2.551151 5 C s 68 2.522376 3 C s
155 -2.504154 6 C s 101 -2.342820 4 C s
97 -2.048253 4 C s 188 1.941230 7 C s
144 -1.895491 5 C dyz 57 -1.791973 2 C dyz
Vector 137 Occ=0.000000D+00 E= 1.427452D+00
MO Center= 2.8D-01, -4.6D-02, -2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.508973 4 C s 130 7.922046 5 C s
97 -7.491156 4 C s 159 -6.928643 6 C s
126 -6.264376 5 C s 155 4.948343 6 C s
39 4.540545 2 C s 73 -4.185293 3 C px
40 4.096421 2 C px 184 -4.051730 7 C s
Vector 138 Occ=0.000000D+00 E= 1.434501D+00
MO Center= -4.7D-01, -1.4D+00, 3.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.073338 6 C s 43 -21.761428 2 C s
189 -12.240030 7 C px 97 5.967892 4 C s
160 -5.808580 6 C px 45 5.421605 2 C py
190 5.410886 7 C py 39 5.324503 2 C s
126 -4.112058 5 C s 101 -3.550399 4 C s
Vector 139 Occ=0.000000D+00 E= 1.440111D+00
MO Center= 1.0D+00, -7.3D-02, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.406262 2 C s 126 -15.919141 5 C s
155 14.157034 6 C s 97 12.797972 4 C s
159 -11.512572 6 C s 72 -11.231737 3 C s
130 9.669928 5 C s 68 -7.183294 3 C s
160 6.979412 6 C px 189 6.889423 7 C px
Vector 140 Occ=0.000000D+00 E= 1.456496D+00
MO Center= 2.3D-01, 1.1D-01, -4.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.987561 3 C s 142 -1.596768 5 C dxz
155 -1.548007 6 C s 188 1.415410 7 C s
202 -1.340621 7 C dyz 39 -1.309794 2 C s
42 1.309473 2 C pz 187 -1.266705 7 C pz
97 -1.223353 4 C s 191 1.083927 7 C pz
Vector 141 Occ=0.000000D+00 E= 1.475256D+00
MO Center= 7.4D-01, 7.8D-01, -9.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.174633 4 C s 68 -10.288172 3 C s
39 9.759786 2 C s 184 -8.636356 7 C s
40 5.783124 2 C px 186 -5.102304 7 C py
43 4.916935 2 C s 101 -4.125791 4 C s
69 -3.518525 3 C px 70 3.359699 3 C py
Vector 142 Occ=0.000000D+00 E= 1.497532D+00
MO Center= 7.1D-01, 4.9D-01, -5.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 19.949710 4 C s 126 -18.749471 5 C s
155 18.023647 6 C s 68 -17.375082 3 C s
188 -16.647179 7 C s 98 -13.906272 4 C px
72 13.807697 3 C s 43 13.715483 2 C s
69 -13.773392 3 C px 128 11.699951 5 C py
Vector 143 Occ=0.000000D+00 E= 1.500343D+00
MO Center= 8.7D-01, 8.5D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.181885 7 C s 97 -9.079262 4 C s
41 7.346150 2 C py 69 5.507847 3 C px
186 5.533971 7 C py 156 5.437091 6 C px
68 -4.387514 3 C s 43 -4.157647 2 C s
155 -3.893195 6 C s 128 3.211025 5 C py
Vector 144 Occ=0.000000D+00 E= 1.512880D+00
MO Center= 7.8D-01, 4.1D-01, -9.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.302256 2 C s 188 5.203304 7 C s
43 -4.203783 2 C s 72 -4.093837 3 C s
98 3.560282 4 C px 69 3.281151 3 C px
101 2.650663 4 C s 128 -2.573193 5 C py
102 -2.419059 4 C px 184 -2.389433 7 C s
Vector 145 Occ=0.000000D+00 E= 1.519165D+00
MO Center= 7.8D-01, -2.8D-01, -5.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.267683 6 C s 184 15.864739 7 C s
126 14.790472 5 C s 186 10.721264 7 C py
39 -10.462622 2 C s 159 9.747600 6 C s
41 7.283812 2 C py 157 -7.286070 6 C py
68 -7.150613 3 C s 188 -6.701035 7 C s
Vector 146 Occ=0.000000D+00 E= 1.538691D+00
MO Center= 9.0D-01, 5.3D-01, -9.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.309334 3 C s 97 -19.100129 4 C s
126 17.517765 5 C s 39 -12.658202 2 C s
99 10.290484 4 C py 40 -8.707998 2 C px
70 -8.460072 3 C py 213 6.658274 8 O s
127 -6.255782 5 C px 128 6.103534 5 C py
Vector 147 Occ=0.000000D+00 E= 1.550957D+00
MO Center= 1.0D-01, 6.8D-01, -2.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.079101 2 C s 155 -10.408692 6 C s
39 9.858607 2 C s 159 -8.399674 6 C s
185 5.617290 7 C px 72 5.281425 3 C s
74 5.277767 3 C py 102 5.229954 4 C px
101 -5.014768 4 C s 131 -4.772495 5 C px
Vector 148 Occ=0.000000D+00 E= 1.576809D+00
MO Center= 2.6D-01, 6.7D-02, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.575487 7 C s 39 14.804127 2 C s
68 -10.113408 3 C s 160 9.972748 6 C px
130 -7.833761 5 C s 72 -6.777638 3 C s
10 6.500217 1 O s 189 6.528265 7 C px
40 6.215734 2 C px 126 6.043362 5 C s
Vector 149 Occ=0.000000D+00 E= 1.600001D+00
MO Center= -8.4D-01, 8.4D-01, 5.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.392431 6 C s 130 -8.553872 5 C s
41 -7.613097 2 C py 186 -7.133803 7 C py
73 6.154534 3 C px 97 -6.102699 4 C s
184 -5.884826 7 C s 72 5.332278 3 C s
128 4.838556 5 C py 101 -4.646032 4 C s
Vector 150 Occ=0.000000D+00 E= 1.610092D+00
MO Center= 8.9D-01, -9.6D-02, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.867801 2 C s 186 -13.625102 7 C py
40 12.062118 2 C px 68 -10.038717 3 C s
184 -9.753084 7 C s 213 -9.770979 8 O s
43 -7.555463 2 C s 126 7.343215 5 C s
155 7.007783 6 C s 10 6.761185 1 O s
Vector 151 Occ=0.000000D+00 E= 1.637473D+00
MO Center= 4.3D-01, 2.8D-01, -4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.980659 2 C s 68 -17.816779 3 C s
184 -16.974508 7 C s 43 -11.329564 2 C s
97 10.348513 4 C s 130 -10.303023 5 C s
155 10.347166 6 C s 188 9.713048 7 C s
131 7.172909 5 C px 98 -5.352972 4 C px
Vector 152 Occ=0.000000D+00 E= 1.648693D+00
MO Center= 8.0D-02, 1.7D-01, 6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.540124 2 C s 188 13.194608 7 C s
185 -12.420064 7 C px 155 11.690218 6 C s
184 -11.313923 7 C s 130 -10.357111 5 C s
156 -9.807636 6 C px 101 8.356027 4 C s
41 8.099813 2 C py 70 6.964845 3 C py
Vector 153 Occ=0.000000D+00 E= 1.654985D+00
MO Center= 2.4D-01, 2.0D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.484268 2 C s 130 -6.623899 5 C s
185 -6.531542 7 C px 188 5.563881 7 C s
68 -5.410295 3 C s 156 -5.104865 6 C px
70 5.039029 3 C py 41 4.802785 2 C py
184 -4.657690 7 C s 40 4.175312 2 C px
Vector 154 Occ=0.000000D+00 E= 1.667163D+00
MO Center= 4.3D-01, 7.5D-01, -3.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.251812 6 C s 155 -13.617617 6 C s
101 -12.756377 4 C s 97 10.374686 4 C s
184 9.604164 7 C s 68 -9.429943 3 C s
72 9.095158 3 C s 73 8.120627 3 C px
188 -7.810109 7 C s 45 6.920894 2 C py
Vector 155 Occ=0.000000D+00 E= 1.700978D+00
MO Center= 1.0D+00, 3.8D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.838125 5 C dxz 115 -2.409882 4 C dyz
173 2.019164 6 C dyz 86 1.526038 3 C dyz
113 -1.285500 4 C dxz 133 1.268772 5 C pz
162 -1.220132 6 C pz 191 1.208686 7 C pz
104 -1.198848 4 C pz 75 1.180827 3 C pz
Vector 156 Occ=0.000000D+00 E= 1.713035D+00
MO Center= 8.9D-01, 6.1D-02, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.460363 2 C s 130 18.697998 5 C s
188 -11.957206 7 C s 159 -9.303735 6 C s
97 8.244486 4 C s 131 -7.764176 5 C px
72 -7.234623 3 C s 155 7.031177 6 C s
101 -6.172947 4 C s 126 -6.093407 5 C s
Vector 157 Occ=0.000000D+00 E= 1.733204D+00
MO Center= 3.3D-01, -1.6D-01, -3.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -30.912991 7 C s 155 30.026386 6 C s
68 -28.064060 3 C s 39 26.787727 2 C s
126 -26.386538 5 C s 97 22.093319 4 C s
185 -12.035659 7 C px 101 -11.143473 4 C s
40 10.765863 2 C px 213 -10.408567 8 O s
Vector 158 Occ=0.000000D+00 E= 1.817661D+00
MO Center= 1.0D+00, 5.2D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.810665 6 C s 72 5.936993 3 C s
43 -5.301665 2 C s 160 -5.126688 6 C px
73 4.580975 3 C px 45 4.308682 2 C py
131 4.271204 5 C px 130 -3.825742 5 C s
101 -3.178232 4 C s 102 3.137944 4 C px
Vector 159 Occ=0.000000D+00 E= 1.846758D+00
MO Center= -1.1D-01, -1.6D-01, 1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.295644 2 C s 184 -14.727278 7 C s
126 -10.786411 5 C s 97 10.640559 4 C s
68 -10.577064 3 C s 186 -10.427188 7 C py
155 8.414145 6 C s 188 -8.450401 7 C s
40 7.933292 2 C px 157 7.191573 6 C py
Vector 160 Occ=0.000000D+00 E= 1.898303D+00
MO Center= 7.1D-03, -7.5D-01, -3.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.486946 2 C s 68 -10.572684 3 C s
155 9.437831 6 C s 184 -6.113297 7 C s
186 -5.854238 7 C py 213 -5.737783 8 O s
126 -5.597580 5 C s 40 5.346010 2 C px
97 5.113690 4 C s 101 5.101549 4 C s
Vector 161 Occ=0.000000D+00 E= 1.936024D+00
MO Center= -8.1D-01, -5.6D-01, 9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.759220 6 C s 43 -3.038098 2 C s
72 2.376113 3 C s 130 -1.949178 5 C s
83 1.839227 3 C dxy 73 1.734313 3 C px
172 1.478387 6 C dyy 45 1.451797 2 C py
160 -1.444883 6 C px 155 -1.401884 6 C s
Vector 162 Occ=0.000000D+00 E= 1.947749D+00
MO Center= -8.0D-02, -4.1D-01, 3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.953130 6 C s 159 -5.191059 6 C s
68 -4.594234 3 C s 39 4.478396 2 C s
126 -3.859123 5 C s 43 3.463089 2 C s
184 -2.957402 7 C s 40 2.834984 2 C px
185 -2.784540 7 C px 172 -2.714480 6 C dyy
Vector 163 Occ=0.000000D+00 E= 2.028871D+00
MO Center= -7.2D-01, -9.7D-02, 9.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.679680 7 C s 68 -4.148599 3 C s
72 -3.808653 3 C s 132 3.702444 5 C py
130 -3.641561 5 C s 160 3.640754 6 C px
56 3.328042 2 C dyy 82 -3.131205 3 C dxx
97 2.941061 4 C s 161 2.871443 6 C py
Vector 164 Occ=0.000000D+00 E= 2.078190D+00
MO Center= -1.3D+00, -2.2D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.694435 1 O dxz 43 1.697946 2 C s
55 1.670161 2 C dxz 68 1.342176 3 C s
188 -1.344839 7 C s 97 -1.048690 4 C s
231 0.976520 8 O dyz 159 -0.823489 6 C s
83 0.797988 3 C dxy 112 0.766596 4 C dxy
Vector 165 Occ=0.000000D+00 E= 2.093278D+00
MO Center= 9.5D-01, 6.9D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.532833 6 C s 39 4.774940 2 C s
68 -4.770572 3 C s 98 -4.736424 4 C px
186 -4.724714 7 C py 128 4.575557 5 C py
184 -4.459373 7 C s 69 -4.259778 3 C px
141 4.128942 5 C dxy 112 -3.673936 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.108351D+00
MO Center= -9.7D-01, -2.6D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.373937 2 C s 101 -2.337829 4 C s
57 2.196161 2 C dyz 130 -1.954580 5 C s
41 1.917469 2 C py 200 -1.851832 7 C dxz
188 1.610831 7 C s 84 1.446478 3 C dxz
28 -1.379637 1 O dyz 161 1.370713 6 C py
Vector 167 Occ=0.000000D+00 E= 2.151445D+00
MO Center= 9.8D-01, 1.1D+00, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.413903 4 C s 68 -6.269012 3 C s
112 -5.587829 4 C dxy 83 -5.327947 3 C dxy
141 -3.736193 5 C dxy 69 -3.331051 3 C px
126 -3.106341 5 C s 159 -3.006641 6 C s
39 2.637715 2 C s 40 2.491237 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164377D+00
MO Center= 1.5D+00, 1.5D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.635261 5 C s 155 -8.738926 6 C s
97 -8.609434 4 C s 68 5.691394 3 C s
143 5.533164 5 C dyy 130 5.202589 5 C s
157 -5.026890 6 C py 39 -4.676106 2 C s
127 -4.535506 5 C px 99 4.413543 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257760D+00
MO Center= -1.6D-01, -3.7D-01, 8.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.476633 4 C s 155 8.957760 6 C s
43 -8.743156 2 C s 68 -8.610888 3 C s
40 7.670206 2 C px 126 -7.627583 5 C s
97 6.874133 4 C s 188 6.536638 7 C s
186 -5.596791 7 C py 39 5.326532 2 C s
Vector 170 Occ=0.000000D+00 E= 2.367258D+00
MO Center= 7.5D-02, 3.0D-01, -6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.213923 11 H s 114 -7.117666 4 C dyy
244 -6.783869 10 H s 112 -6.331681 4 C dxy
83 -5.825784 3 C dxy 93 -5.754787 4 C s
97 5.669365 4 C s 85 5.234459 3 C dyy
68 -4.452877 3 C s 64 4.366960 3 C s
Vector 171 Occ=0.000000D+00 E= 2.372397D+00
MO Center= -4.2D-01, -6.0D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.629336 11 H s 114 5.159484 4 C dyy
140 -4.877019 5 C dxx 93 4.370278 4 C s
112 4.218947 4 C dxy 264 4.197644 12 H s
97 -3.854635 4 C s 126 3.735127 5 C s
122 -3.603346 5 C s 244 3.022229 10 H s
Vector 172 Occ=0.000000D+00 E= 2.391944D+00
MO Center= -4.0D-01, -5.3D-02, -2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.351109 5 C dxx 264 -7.271778 12 H s
122 6.669908 5 C s 130 6.364334 5 C s
172 -5.664039 6 C dyy 114 -5.018324 4 C dyy
126 -4.947834 5 C s 254 4.807287 11 H s
274 4.743355 13 H s 93 -4.662709 4 C s
Vector 173 Occ=0.000000D+00 E= 2.499014D+00
MO Center= -1.1D+00, 1.6D-01, 9.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.256599 1 O s 101 -9.793689 4 C s
140 8.979179 5 C dxx 43 8.428216 2 C s
264 -8.019028 12 H s 234 -7.217676 9 H s
126 -6.798065 5 C s 274 6.821753 13 H s
97 6.556257 4 C s 155 6.447225 6 C s
Vector 174 Occ=0.000000D+00 E= 2.539598D+00
MO Center= -9.2D-01, -1.1D-02, 7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.727176 1 O s 126 5.200300 5 C s
140 -4.073275 5 C dxx 264 3.949718 12 H s
130 3.884788 5 C s 72 -3.474081 3 C s
39 -3.399844 2 C s 155 -3.261602 6 C s
254 -3.207168 11 H s 112 3.173172 4 C dxy
Vector 175 Occ=0.000000D+00 E= 2.635417D+00
MO Center= -7.7D-01, 4.3D-01, 6.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.372974 3 C s 83 11.344725 3 C dxy
97 -10.480268 4 C s 130 -10.321734 5 C s
39 -10.065732 2 C s 126 9.961650 5 C s
244 9.888426 10 H s 112 9.062483 4 C dxy
254 -8.384424 11 H s 155 -8.264135 6 C s
Vector 176 Occ=0.000000D+00 E= 2.700602D+00
MO Center= -5.8D-01, -9.2D-02, 4.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.176472 6 C dxy 274 7.379548 13 H s
10 -7.222767 1 O s 199 6.762466 7 C dxy
126 -6.311339 5 C s 264 -5.955253 12 H s
140 5.863138 5 C dxx 155 5.373563 6 C s
172 -4.180002 6 C dyy 188 3.856536 7 C s
Vector 177 Occ=0.000000D+00 E= 2.798267D+00
MO Center= 5.4D-01, 4.0D-01, -6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.888427 5 C s 43 0.796433 2 C s
188 -0.751479 7 C s 67 0.634109 3 C pz
38 0.605744 2 C pz 125 0.597673 5 C pz
96 0.586006 4 C pz 63 -0.570359 3 C pz
101 -0.560989 4 C s 183 0.559929 7 C pz
Vector 178 Occ=0.000000D+00 E= 2.810905D+00
MO Center= -9.5D-01, -1.0D+00, 6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.206775 2 C s 155 7.184777 6 C s
188 -6.883214 7 C s 159 -5.616533 6 C s
199 4.965700 7 C dxy 126 -4.585093 5 C s
170 4.409348 6 C dxy 68 -4.097593 3 C s
213 -4.103842 8 O s 72 4.076805 3 C s
Vector 179 Occ=0.000000D+00 E= 2.834468D+00
MO Center= -7.6D-01, -1.4D+00, 6.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.737022 8 O s 186 6.732368 7 C py
39 -5.445878 2 C s 10 -5.312796 1 O s
215 4.870295 8 O py 40 -4.505221 2 C px
180 -4.404668 7 C s 185 4.210570 7 C px
201 -4.197125 7 C dyy 155 -3.941855 6 C s
Vector 180 Occ=0.000000D+00 E= 2.939446D+00
MO Center= -1.3D+00, 9.3D-02, 7.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.389867 6 C s 101 -5.506671 4 C s
188 -5.329716 7 C s 189 -4.349493 7 C px
54 3.011945 2 C dxy 201 2.628052 7 C dyy
68 -2.455577 3 C s 213 -2.424465 8 O s
44 2.360207 2 C px 130 2.351908 5 C s
Vector 181 Occ=0.000000D+00 E= 2.977443D+00
MO Center= 9.9D-01, 6.4D-01, -8.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.849244 7 C s 101 1.633043 4 C s
68 1.374972 3 C s 159 -1.247251 6 C s
125 1.174164 5 C pz 189 1.064048 7 C px
67 -0.968317 3 C pz 130 -0.928218 5 C s
44 -0.889038 2 C px 97 -0.878033 4 C s
Vector 182 Occ=0.000000D+00 E= 2.990947D+00
MO Center= 1.3D+00, 8.6D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.986027 5 C s 254 2.804032 11 H s
213 -2.741394 8 O s 264 2.629471 12 H s
188 -2.394605 7 C s 184 2.304215 7 C s
244 1.953032 10 H s 40 -1.807204 2 C px
274 1.802622 13 H s 101 1.759692 4 C s
Vector 183 Occ=0.000000D+00 E= 2.992950D+00
MO Center= 1.1D+00, 8.5D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.794198 4 C s 244 1.634471 10 H s
254 1.632761 11 H s 264 1.538747 12 H s
40 -1.519484 2 C px 68 1.524798 3 C s
130 1.500082 5 C s 184 1.483995 7 C s
10 -1.458423 1 O s 159 -1.155784 6 C s
Vector 184 Occ=0.000000D+00 E= 3.014690D+00
MO Center= 6.8D-02, -8.7D-03, -1.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.252204 2 C pz 154 -0.976693 6 C pz
34 -0.889437 2 C pz 150 0.728511 6 C pz
67 -0.525183 3 C pz 200 0.456225 7 C dxz
84 0.436703 3 C dxz 183 0.434091 7 C pz
188 -0.424346 7 C s 101 -0.410848 4 C s
Vector 185 Occ=0.000000D+00 E= 3.071975D+00
MO Center= -1.6D-01, -3.8D-01, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.438151 7 C pz 101 1.339808 4 C s
68 1.329047 3 C s 188 1.133878 7 C s
179 -0.984542 7 C pz 155 -0.808696 6 C s
130 -0.765634 5 C s 97 -0.748663 4 C s
44 -0.743968 2 C px 43 -0.722453 2 C s
Vector 186 Occ=0.000000D+00 E= 3.133173D+00
MO Center= 1.1D+00, 4.7D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.862633 2 C s 186 -3.885513 7 C py
264 3.705825 12 H s 184 -3.459988 7 C s
244 -3.301365 10 H s 127 -3.084092 5 C px
130 2.936432 5 C s 274 2.881912 13 H s
254 -2.833324 11 H s 40 2.700318 2 C px
Vector 187 Occ=0.000000D+00 E= 3.162395D+00
MO Center= 2.7D-01, 2.3D-01, -3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.180237 2 C s 159 -6.668599 6 C s
189 4.149811 7 C px 160 3.489906 6 C px
155 2.859133 6 C s 190 -2.482634 7 C py
101 -1.877838 4 C s 186 -1.880296 7 C py
274 1.790601 13 H s 45 -1.762586 2 C py
Vector 188 Occ=0.000000D+00 E= 3.201244D+00
MO Center= 1.1D+00, 4.9D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.896838 6 C s 68 5.726678 3 C s
70 -3.805672 3 C py 244 3.762592 10 H s
274 3.742033 13 H s 157 3.630287 6 C py
39 -2.963812 2 C s 126 -2.857563 5 C s
127 2.858740 5 C px 254 -2.795026 11 H s
Vector 189 Occ=0.000000D+00 E= 3.260822D+00
MO Center= 5.4D-01, 3.9D-01, -5.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.658173 2 C s 39 0.911276 2 C s
159 -0.896249 6 C s 138 -0.796087 5 C dyz
51 -0.731682 2 C dyz 165 0.661478 6 C dxz
126 0.635362 5 C s 189 0.638473 7 C px
155 -0.634873 6 C s 194 -0.622509 7 C dxz
Vector 190 Occ=0.000000D+00 E= 3.268823D+00
MO Center= 6.7D-01, 3.8D-01, -7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.725063 5 C dxz 167 -0.683580 6 C dyz
183 0.662942 7 C pz 107 0.592490 4 C dxz
84 0.571806 3 C dxz 49 -0.568841 2 C dxz
68 -0.571097 3 C s 78 -0.571245 3 C dxz
109 0.538664 4 C dyz 97 0.504224 4 C s
Vector 191 Occ=0.000000D+00 E= 3.298101D+00
MO Center= 6.6D-01, 3.5D-01, -7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928778 5 C pz 154 0.885273 6 C pz
67 -0.874936 3 C pz 38 0.870416 2 C pz
96 0.848550 4 C pz 115 -0.792991 4 C dyz
202 -0.754867 7 C dyz 173 0.740452 6 C dyz
55 0.701730 2 C dxz 142 0.703614 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.329452D+00
MO Center= -4.0D-01, 6.0D-02, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.962686 1 O s 43 5.123884 2 C s
159 -4.705847 6 C s 213 4.121643 8 O s
14 -2.915342 1 O s 68 -2.615240 3 C s
189 1.757512 7 C px 27 -1.730728 1 O dyy
45 -1.664365 2 C py 29 -1.633070 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.406164D+00
MO Center= 4.9D-01, 2.5D-01, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.360703 4 C s 10 -2.064097 1 O s
159 2.019704 6 C s 101 -1.681740 4 C s
155 1.567588 6 C s 184 1.558763 7 C s
43 -1.316975 2 C s 213 -1.217509 8 O s
72 -1.108800 3 C s 132 1.106716 5 C py
Vector 194 Occ=0.000000D+00 E= 3.423433D+00
MO Center= 2.0D-01, 1.5D-01, -2.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.820794 1 O s 213 4.784362 8 O s
43 4.255979 2 C s 126 3.693444 5 C s
159 -2.768288 6 C s 14 -2.199826 1 O s
157 -2.185301 6 C py 186 1.979071 7 C py
189 1.864466 7 C px 39 -1.839453 2 C s
Vector 195 Occ=0.000000D+00 E= 3.478520D+00
MO Center= 7.0D-01, 2.3D-01, -7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.761898 3 C s 43 4.732387 2 C s
184 3.513797 7 C s 70 2.490918 3 C py
213 2.374885 8 O s 160 2.176495 6 C px
97 2.014785 4 C s 101 -1.952201 4 C s
131 -1.829543 5 C px 186 1.711009 7 C py
Vector 196 Occ=0.000000D+00 E= 3.482798D+00
MO Center= 7.4D-01, 4.7D-01, -7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.101697 2 C s 213 -2.015073 8 O s
155 1.800355 6 C s 184 -1.759789 7 C s
10 1.744282 1 O s 39 1.506333 2 C s
68 -1.500977 3 C s 188 -1.342300 7 C s
186 -1.314027 7 C py 40 1.222895 2 C px
Vector 197 Occ=0.000000D+00 E= 3.489414D+00
MO Center= -7.4D-02, -4.4D-01, 8.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.354427 8 O s 155 10.937632 6 C s
68 -9.308123 3 C s 39 9.066885 2 C s
126 -8.602442 5 C s 43 8.085526 2 C s
188 -8.044330 7 C s 186 -6.795464 7 C py
184 -6.598419 7 C s 40 5.393423 2 C px
Vector 198 Occ=0.000000D+00 E= 3.492546D+00
MO Center= 6.9D-01, 4.9D-01, -7.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.742052 6 C s 213 -2.666371 8 O s
126 -2.313213 5 C s 39 2.042653 2 C s
186 -1.590327 7 C py 184 -1.490489 7 C s
188 -1.396525 7 C s 68 -1.341483 3 C s
157 1.327961 6 C py 115 -0.853080 4 C dyz
Vector 199 Occ=0.000000D+00 E= 3.504339D+00
MO Center= 2.8D-01, 2.2D-01, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.403848 1 O s 43 7.034228 2 C s
184 -6.678590 7 C s 97 6.643351 4 C s
68 -5.413250 3 C s 40 5.056912 2 C px
213 -5.045390 8 O s 155 4.828585 6 C s
159 -4.230385 6 C s 185 -3.553163 7 C px
Vector 200 Occ=0.000000D+00 E= 3.536159D+00
MO Center= 3.8D-01, -1.2D-01, -4.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.467124 2 C s 126 -2.012412 5 C s
213 -1.364550 8 O s 186 -0.949477 7 C py
165 -0.940602 6 C dxz 68 0.788812 3 C s
196 0.777707 7 C dyz 51 -0.766029 2 C dyz
57 0.746769 2 C dyz 98 0.705028 4 C px
Vector 201 Occ=0.000000D+00 E= 3.561703D+00
MO Center= 2.7D-01, 4.9D-01, -3.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.739503 2 C s 213 -5.683521 8 O s
126 -5.598071 5 C s 10 4.833865 1 O s
40 4.764011 2 C px 184 -4.498593 7 C s
186 -4.432797 7 C py 97 4.129264 4 C s
43 3.908798 2 C s 70 3.733913 3 C py
Vector 202 Occ=0.000000D+00 E= 3.564942D+00
MO Center= 8.3D-01, 5.3D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.864516 6 C s 101 3.789847 4 C s
97 -2.782140 4 C s 126 2.352927 5 C s
155 2.298399 6 C s 132 -1.968730 5 C py
10 -1.817716 1 O s 14 1.810160 1 O s
39 -1.525324 2 C s 99 1.487440 4 C py
Vector 203 Occ=0.000000D+00 E= 3.574763D+00
MO Center= 5.8D-01, 7.8D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.156994 3 C s 103 4.308306 4 C py
130 4.131731 5 C s 101 -3.572244 4 C s
159 3.294749 6 C s 70 -3.130139 3 C py
184 -3.057307 7 C s 41 -2.869651 2 C py
39 -2.829290 2 C s 99 2.786415 4 C py
Vector 204 Occ=0.000000D+00 E= 3.577402D+00
MO Center= 2.5D-01, 6.4D-02, -2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.085140 4 C s 97 -1.627694 4 C s
155 1.261262 6 C s 43 -1.196201 2 C s
130 -1.168025 5 C s 159 -1.145359 6 C s
68 -1.047959 3 C s 10 -1.005679 1 O s
184 0.868395 7 C s 72 0.858365 3 C s
Vector 205 Occ=0.000000D+00 E= 3.590103D+00
MO Center= 1.1D+00, -5.4D-02, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.591575 2 C s 155 -5.663593 6 C s
159 -5.302737 6 C s 160 4.495337 6 C px
130 4.271738 5 C s 72 -4.178060 3 C s
131 -3.680832 5 C px 157 -3.657069 6 C py
126 3.584939 5 C s 213 3.557725 8 O s
Vector 206 Occ=0.000000D+00 E= 3.674042D+00
MO Center= 4.9D-01, 2.8D-01, -5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.191926 3 C s 213 -4.156005 8 O s
186 -4.066540 7 C py 40 3.908695 2 C px
68 -3.551342 3 C s 188 -3.470753 7 C s
132 -3.378784 5 C py 39 3.036077 2 C s
102 2.642386 4 C px 185 -2.582987 7 C px
Vector 207 Occ=0.000000D+00 E= 3.682559D+00
MO Center= 6.4D-01, 1.8D-01, -6.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.414194 6 C s 43 -4.996203 2 C s
130 -2.860906 5 C s 40 -2.741767 2 C px
45 2.567173 2 C py 101 -2.493931 4 C s
127 2.404190 5 C px 189 -2.106625 7 C px
97 2.050572 4 C s 73 1.977139 3 C px
Vector 208 Occ=0.000000D+00 E= 3.708240D+00
MO Center= 1.7D-01, 3.1D-01, -3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.230243 4 C s 126 -2.915614 5 C s
184 -2.756747 7 C s 68 -2.695483 3 C s
159 2.554119 6 C s 155 2.359010 6 C s
72 2.241863 3 C s 101 -2.020895 4 C s
130 -1.858322 5 C s 213 -1.711561 8 O s
Vector 209 Occ=0.000000D+00 E= 3.725474D+00
MO Center= 6.4D-01, -6.4D-02, -5.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.403444 4 C s 200 1.225747 7 C dxz
194 -1.143475 7 C dxz 159 1.134063 6 C s
101 -0.979426 4 C s 184 -0.937211 7 C s
68 -0.843162 3 C s 126 -0.828452 5 C s
171 0.795417 6 C dxz 72 0.772864 3 C s
Vector 210 Occ=0.000000D+00 E= 3.740390D+00
MO Center= 8.3D-01, 3.6D-01, -8.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.156937 2 C dxz 49 -0.944001 2 C dxz
142 -0.926346 5 C dxz 173 -0.916149 6 C dyz
129 0.839558 5 C pz 167 0.826979 6 C dyz
136 0.814042 5 C dxz 115 0.750416 4 C dyz
109 -0.694101 4 C dyz 84 -0.602979 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.748407D+00
MO Center= -1.4D-01, -4.9D-02, 6.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.962087 7 C s 97 7.267098 4 C s
126 -5.326976 5 C s 155 5.273328 6 C s
101 -5.001500 4 C s 68 -4.376540 3 C s
274 4.081648 13 H s 130 -3.811124 5 C s
72 3.740817 3 C s 159 3.495364 6 C s
Vector 212 Occ=0.000000D+00 E= 3.755120D+00
MO Center= 5.0D-01, 3.3D-01, -6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.212194 2 C s 68 -2.523786 3 C s
97 2.178429 4 C s 244 -2.089057 10 H s
186 -1.708423 7 C py 83 -1.479837 3 C dxy
64 1.468034 3 C s 264 -1.461952 12 H s
153 -1.284347 6 C py 66 1.240124 3 C py
Vector 213 Occ=0.000000D+00 E= 3.765270D+00
MO Center= 4.1D-01, 2.9D-01, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.805261 7 C s 39 -2.369319 2 C s
97 -2.333723 4 C s 68 2.249165 3 C s
130 1.600005 5 C s 72 -1.527345 3 C s
186 1.516911 7 C py 10 1.509081 1 O s
101 1.441051 4 C s 159 -1.443662 6 C s
Vector 214 Occ=0.000000D+00 E= 3.804583D+00
MO Center= 4.5D-01, 4.6D-01, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.678478 5 C s 97 14.248546 4 C s
155 9.817944 6 C s 68 -8.188808 3 C s
99 -6.057491 4 C py 127 5.935683 5 C px
184 -5.854437 7 C s 39 5.133788 2 C s
157 4.392389 6 C py 69 -4.184230 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863066D+00
MO Center= 5.7D-01, -2.5D-02, -6.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.266813 6 C s 184 -7.087503 7 C s
39 5.010727 2 C s 185 -4.441837 7 C px
254 3.852766 11 H s 130 -3.641958 5 C s
126 -3.490605 5 C s 156 -3.431006 6 C px
244 -3.147579 10 H s 114 -3.029267 4 C dyy
Vector 216 Occ=0.000000D+00 E= 3.867882D+00
MO Center= 5.6D-01, 2.8D-01, -5.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.742313 2 C dxz 202 -1.685754 7 C dyz
142 1.611653 5 C dxz 86 1.450475 3 C dyz
115 -1.444363 4 C dyz 173 1.423479 6 C dyz
71 -1.030939 3 C pz 129 -1.026320 5 C pz
158 0.994801 6 C pz 100 0.985798 4 C pz
Vector 217 Occ=0.000000D+00 E= 3.883452D+00
MO Center= 6.5D-01, 4.8D-01, -6.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.270626 3 C s 39 -6.241942 2 C s
97 -6.001616 4 C s 188 -4.359845 7 C s
130 4.274165 5 C s 122 -3.484748 5 C s
98 3.246620 4 C px 264 2.972349 12 H s
155 -2.956796 6 C s 126 2.901498 5 C s
Vector 218 Occ=0.000000D+00 E= 3.894256D+00
MO Center= 3.9D-02, 5.3D-01, -5.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.377835 2 C s 126 -4.947105 5 C s
97 4.398946 4 C s 184 -4.300010 7 C s
68 -4.220329 3 C s 155 3.626189 6 C s
186 -3.309928 7 C py 40 3.161242 2 C px
99 -2.686035 4 C py 70 2.451804 3 C py
Vector 219 Occ=0.000000D+00 E= 3.916151D+00
MO Center= 3.9D-01, 4.7D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.796302 3 C s 126 7.002767 5 C s
39 -6.869267 2 C s 155 -6.755524 6 C s
97 -6.544153 4 C s 184 6.158836 7 C s
70 -4.568188 3 C py 127 -3.798189 5 C px
93 3.740172 4 C s 40 -3.544127 2 C px
Vector 220 Occ=0.000000D+00 E= 3.925074D+00
MO Center= 3.8D-01, 3.0D-01, -3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.077921 7 C s 39 5.596262 2 C s
186 -4.157654 7 C py 72 -3.353616 3 C s
68 -3.305744 3 C s 40 3.079335 2 C px
132 3.031374 5 C py 160 3.011395 6 C px
112 -2.975566 4 C dxy 184 -2.797198 7 C s
Vector 221 Occ=0.000000D+00 E= 3.975097D+00
MO Center= -1.6D+00, 8.0D-01, 6.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.035126 2 C s 184 -3.721475 7 C s
155 3.460229 6 C s 68 -3.366038 3 C s
97 2.688411 4 C s 126 -2.546087 5 C s
40 2.346133 2 C px 186 -2.091718 7 C py
43 -1.938732 2 C s 101 1.930841 4 C s
Vector 222 Occ=0.000000D+00 E= 4.027135D+00
MO Center= 6.2D-01, 3.3D-01, -7.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.283487 7 C s 39 16.615612 2 C s
68 -12.841088 3 C s 97 12.845912 4 C s
155 12.759526 6 C s 126 -11.887678 5 C s
112 8.506929 4 C dxy 186 -7.517013 7 C py
40 7.266613 2 C px 170 -6.948729 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.057966D+00
MO Center= 4.9D-01, 3.1D-01, -5.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.481342 7 C s 72 5.211277 3 C s
132 -4.359306 5 C py 159 -4.191601 6 C s
54 -3.768447 2 C dxy 102 3.588991 4 C px
43 3.313599 2 C s 141 -3.265819 5 C dxy
128 2.692890 5 C py 185 2.663494 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097608D+00
MO Center= 1.2D+00, 1.3D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.652237 10 H pz 269 0.620155 12 H pz
259 0.598727 11 H pz 252 -0.525291 10 H pz
159 -0.481935 6 C s 272 -0.479825 12 H pz
80 -0.465089 3 C dyz 86 0.461185 3 C dyz
262 -0.443015 11 H pz 136 -0.431348 5 C dxz
Vector 225 Occ=0.000000D+00 E= 4.138588D+00
MO Center= 9.0D-01, 1.2D+00, -8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.806278 10 H pz 130 0.726377 5 C s
252 -0.712532 10 H pz 142 -0.703557 5 C dxz
269 -0.702822 12 H pz 136 0.672698 5 C dxz
86 0.617215 3 C dyz 272 0.617470 12 H pz
80 -0.573672 3 C dyz 43 0.539865 2 C s
Vector 226 Occ=0.000000D+00 E= 4.163599D+00
MO Center= 1.5D+00, 9.6D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.855638 11 H pz 115 0.802120 4 C dyz
262 -0.795872 11 H pz 109 -0.716346 4 C dyz
279 -0.640098 13 H pz 173 0.587970 6 C dyz
167 -0.577884 6 C dyz 282 0.566749 13 H pz
43 -0.411797 2 C s 86 -0.395154 3 C dyz
Vector 227 Occ=0.000000D+00 E= 4.183685D+00
MO Center= -4.9D-01, 4.4D-01, 2.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.301695 2 C s 68 6.491903 3 C s
130 6.000082 5 C s 155 -5.434020 6 C s
97 -4.845379 4 C s 126 4.768781 5 C s
39 -4.095165 2 C s 188 -3.613196 7 C s
101 -3.455787 4 C s 159 -3.056974 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189952D+00
MO Center= 1.8D+00, -2.1D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.661794 3 C s 43 1.594110 2 C s
155 -1.466982 6 C s 130 1.361333 5 C s
97 -1.303812 4 C s 126 1.285501 5 C s
39 -1.186897 2 C s 184 0.973260 7 C s
101 -0.825926 4 C s 188 -0.820069 7 C s
Vector 229 Occ=0.000000D+00 E= 4.211580D+00
MO Center= 1.3D-01, 2.1D-01, -3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.826238 2 C s 126 -11.418568 5 C s
68 -10.496520 3 C s 155 10.258710 6 C s
184 -9.162865 7 C s 97 9.024544 4 C s
159 -5.273838 6 C s 70 4.399836 3 C py
43 4.306307 2 C s 122 4.112150 5 C s
Vector 230 Occ=0.000000D+00 E= 4.247416D+00
MO Center= 2.4D-01, 8.1D-01, -5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.763736 4 C s 184 -5.219653 7 C s
254 4.926386 11 H s 68 -4.818990 3 C s
93 -4.079355 4 C s 112 -3.876640 4 C dxy
114 -3.723765 4 C dyy 39 3.329775 2 C s
43 2.989208 2 C s 101 -2.982855 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266428D+00
MO Center= 7.4D-01, 4.4D-01, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.020892 4 C s 126 -3.912946 5 C s
264 -3.653275 12 H s 140 3.403471 5 C dxx
254 3.124954 11 H s 114 -2.930405 4 C dyy
244 2.611300 10 H s 274 -2.612922 13 H s
122 2.530894 5 C s 83 2.176757 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.285185D+00
MO Center= 6.9D-01, 5.0D-01, -8.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.590893 6 C s 126 8.296601 5 C s
184 6.991770 7 C s 274 -5.205092 13 H s
39 -4.936771 2 C s 188 4.831921 7 C s
97 -4.568974 4 C s 140 -4.506781 5 C dxx
264 4.431511 12 H s 151 4.316193 6 C s
Vector 233 Occ=0.000000D+00 E= 4.324580D+00
MO Center= 2.6D-01, 1.8D-01, -3.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.205709 4 C s 68 4.781269 3 C s
184 3.816104 7 C s 170 3.683303 6 C dxy
159 -3.374352 6 C s 126 3.007374 5 C s
39 -2.947778 2 C s 101 2.801398 4 C s
155 -2.741390 6 C s 199 2.593958 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373655D+00
MO Center= 8.5D-01, 6.8D-01, -9.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.166473 4 C s 68 -7.356118 3 C s
101 -5.199146 4 C s 43 5.112406 2 C s
64 4.257130 3 C s 155 4.272702 6 C s
126 -4.238351 5 C s 184 -4.198503 7 C s
93 -4.005930 4 C s 82 3.470779 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.401646D+00
MO Center= -2.2D-01, 6.4D-01, -2.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.166199 3 C s 126 8.114620 5 C s
155 -5.759873 6 C s 39 -5.706265 2 C s
97 -5.363103 4 C s 130 -3.762886 5 C s
93 3.222115 4 C s 41 -2.975761 2 C py
122 -2.873778 5 C s 70 -2.587792 3 C py
Vector 236 Occ=0.000000D+00 E= 4.424851D+00
MO Center= -2.0D-01, 8.1D-01, -3.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.505512 4 C s 72 -3.240169 3 C s
99 -3.123671 4 C py 128 -2.989999 5 C py
73 -2.695386 3 C px 68 -2.670039 3 C s
70 2.518841 3 C py 126 -2.274121 5 C s
93 -2.252584 4 C s 130 2.239495 5 C s
Vector 237 Occ=0.000000D+00 E= 4.430348D+00
MO Center= 1.1D+00, 1.3D+00, -1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.869865 5 C s 128 3.652286 5 C py
39 3.531144 2 C s 101 3.517969 4 C s
98 -3.464050 4 C px 68 -3.422845 3 C s
69 -3.391912 3 C px 143 -3.204854 5 C dyy
184 -3.217674 7 C s 40 3.025907 2 C px
Vector 238 Occ=0.000000D+00 E= 4.507100D+00
MO Center= 4.8D-01, 4.3D-01, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.596757 2 C s 159 -7.211361 6 C s
155 5.775577 6 C s 188 -5.626447 7 C s
39 -5.466154 2 C s 126 -4.867973 5 C s
128 4.632721 5 C py 130 4.599452 5 C s
41 -4.573850 2 C py 69 -4.416417 3 C px
Vector 239 Occ=0.000000D+00 E= 4.534221D+00
MO Center= 8.0D-01, 6.2D-02, -8.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.233572 3 C s 130 -4.623557 5 C s
41 -4.379394 2 C py 128 4.318143 5 C py
274 4.310008 13 H s 185 4.053226 7 C px
83 4.005396 3 C dxy 98 -4.021887 4 C px
264 -3.935650 12 H s 156 3.680128 6 C px
Vector 240 Occ=0.000000D+00 E= 4.577635D+00
MO Center= 4.5D-01, 5.6D-02, -5.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.028983 11 H s 112 -5.286482 4 C dxy
114 -5.141919 4 C dyy 244 -4.156989 10 H s
264 -4.128064 12 H s 140 4.054184 5 C dxx
83 -3.999020 3 C dxy 184 -3.910230 7 C s
85 3.360820 3 C dyy 101 3.134508 4 C s
Vector 241 Occ=0.000000D+00 E= 4.729222D+00
MO Center= 3.4D-01, 2.4D-01, -3.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.605170 7 C s 39 7.506913 2 C s
56 -7.082707 2 C dyy 122 6.277748 5 C s
93 -6.193690 4 C s 199 -6.066786 7 C dxy
64 5.854716 3 C s 151 -5.596259 6 C s
126 -5.560995 5 C s 143 5.465970 5 C dyy
Vector 242 Occ=0.000000D+00 E= 4.837175D+00
MO Center= 1.4D+00, 4.8D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.798280 4 C s 126 2.653659 5 C s
244 2.600919 10 H s 159 2.468459 6 C s
264 -2.411007 12 H s 83 2.186908 3 C dxy
188 -2.065406 7 C s 68 -2.004934 3 C s
160 -1.944036 6 C px 43 -1.857245 2 C s
Vector 243 Occ=0.000000D+00 E= 4.880985D+00
MO Center= 4.3D-01, 8.0D-01, -4.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.496839 3 C s 188 -4.702342 7 C s
155 -4.422960 6 C s 130 4.146436 5 C s
43 4.061103 2 C s 170 3.656604 6 C dxy
83 -3.188661 3 C dxy 40 -2.405705 2 C px
101 -2.376855 4 C s 274 2.252384 13 H s
Vector 244 Occ=0.000000D+00 E= 5.069717D+00
MO Center= 9.1D-01, -1.7D-01, -9.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.922500 6 C dxy 39 -2.153777 2 C s
274 1.997853 13 H s 264 -1.947264 12 H s
130 -1.738301 5 C s 35 1.729087 2 C s
199 1.694919 7 C dxy 254 -1.698131 11 H s
101 -1.674544 4 C s 85 -1.568192 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.192632D+00
MO Center= -2.0D+00, 1.0D-01, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.955677 2 C s 188 -1.910786 7 C s
9 1.467125 1 O pz 5 -1.179758 1 O pz
72 1.140589 3 C s 159 -1.100628 6 C s
13 -1.029791 1 O pz 102 0.862710 4 C px
46 -0.777892 2 C pz 132 -0.751157 5 C py
Vector 246 Occ=0.000000D+00 E= 5.233289D+00
MO Center= 4.0D-01, 5.0D-01, -4.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.270137 2 C s 159 -4.881797 6 C s
189 2.115696 7 C px 37 -1.873241 2 C py
54 -1.852792 2 C dxy 66 -1.601999 3 C py
190 -1.374658 7 C py 199 1.262054 7 C dxy
131 -1.248095 5 C px 95 -1.213125 4 C py
Vector 247 Occ=0.000000D+00 E= 5.254464D+00
MO Center= 9.6D-01, 1.0D+00, -9.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.152280 5 C s 73 -1.709279 3 C px
161 -1.638535 6 C py 131 -1.471805 5 C px
65 1.426354 3 C px 83 -1.411987 3 C dxy
94 1.364091 4 C px 112 -1.301331 4 C dxy
159 -1.306342 6 C s 74 1.284503 3 C py
Vector 248 Occ=0.000000D+00 E= 5.315066D+00
MO Center= -8.5D-01, -1.9D+00, 8.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.536548 8 O pz 191 -1.349058 7 C pz
208 -1.227182 8 O pz 46 1.077916 2 C pz
216 -1.056200 8 O pz 220 0.708914 8 O pz
162 0.683891 6 C pz 75 -0.545275 3 C pz
9 -0.442127 1 O pz 187 0.412446 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.366102D+00
MO Center= 1.2D+00, 6.4D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.094338 2 C s 114 -3.875291 4 C dyy
159 -3.566889 6 C s 140 3.406004 5 C dxx
254 2.958027 11 H s 83 -2.623699 3 C dxy
170 2.549049 6 C dxy 85 2.501301 3 C dyy
264 -2.398091 12 H s 93 -2.282095 4 C s
Vector 250 Occ=0.000000D+00 E= 5.382072D+00
MO Center= 1.2D+00, 1.1D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -3.965817 5 C dxx 112 3.760570 4 C dxy
264 3.236891 12 H s 254 -2.906309 11 H s
172 2.844386 6 C dyy 43 2.665575 2 C s
159 -2.513535 6 C s 122 -2.112035 5 C s
141 -2.102090 5 C dxy 151 2.035958 6 C s
Vector 251 Occ=0.000000D+00 E= 5.642218D+00
MO Center= -5.1D-01, -1.5D+00, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.823849 7 C s 43 4.128649 2 C s
185 -3.903406 7 C px 159 -3.696342 6 C s
189 3.647685 7 C px 41 3.562733 2 C py
72 -3.427285 3 C s 160 3.419592 6 C px
156 -3.266061 6 C px 155 2.337497 6 C s
Vector 252 Occ=0.000000D+00 E= 5.899557D+00
MO Center= -1.9D+00, 3.1D-01, 1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.907977 7 C s 186 3.130484 7 C py
40 -2.982538 2 C px 155 -2.732009 6 C s
188 -2.725438 7 C s 68 2.626995 3 C s
39 -2.447896 2 C s 83 -2.374570 3 C dxy
130 2.193292 5 C s 69 2.136421 3 C px
Vector 253 Occ=0.000000D+00 E= 6.263849D+00
MO Center= -1.9D+00, 1.6D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.077676 3 C dxy 72 2.013567 3 C s
68 -1.995940 3 C s 188 -1.851148 7 C s
56 -1.825465 2 C dyy 159 1.766486 6 C s
101 -1.487028 4 C s 7 -1.474081 1 O px
97 1.430388 4 C s 8 1.336444 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535446D+00
MO Center= -7.6D-01, -1.6D+00, 6.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.593671 3 C s 199 -4.504714 7 C dxy
39 4.268570 2 C s 101 4.030284 4 C s
155 3.912440 6 C s 43 -3.674202 2 C s
40 3.301591 2 C px 184 -3.300736 7 C s
170 -2.988368 6 C dxy 126 -2.848874 5 C s
Vector 255 Occ=0.000000D+00 E= 7.042090D+00
MO Center= -1.2D+00, -1.4D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.423717 8 O dxz 22 1.015482 1 O dyz
225 -0.767490 8 O dyz 229 -0.730229 8 O dxz
28 -0.599516 1 O dyz 231 0.391523 8 O dyz
200 0.359649 7 C dxz 188 0.338949 7 C s
10 0.285608 1 O s 83 -0.273724 3 C dxy
Vector 256 Occ=0.000000D+00 E= 7.074231D+00
MO Center= -1.8D+00, -4.2D-01, 1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.557795 1 O dyz 28 -0.960966 1 O dyz
223 -0.805435 8 O dxz 225 0.678293 8 O dyz
57 0.539755 2 C dyz 43 0.499115 2 C s
229 0.431666 8 O dxz 20 0.415781 1 O dxz
41 0.407435 2 C py 83 -0.405752 3 C dxy
Vector 257 Occ=0.000000D+00 E= 7.098079D+00
MO Center= -2.1D+00, 5.2D-02, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.844197 1 O dxz 26 -1.181687 1 O dxz
43 -0.677940 2 C s 55 -0.565309 2 C dxz
223 0.458798 8 O dxz 22 -0.407935 1 O dyz
159 0.346595 6 C s 225 0.310162 8 O dyz
101 0.271607 4 C s 188 0.267977 7 C s
Vector 258 Occ=0.000000D+00 E= 7.143687D+00
MO Center= -7.6D-01, -2.1D+00, 7.2D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.360407 7 C dxy 170 1.897460 6 C dxy
56 1.464338 2 C dyy 130 1.342839 5 C s
68 -1.247754 3 C s 83 -1.182212 3 C dxy
126 -1.172004 5 C s 198 -1.095602 7 C dxx
112 -1.059377 4 C dxy 226 0.940772 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295945D+00
MO Center= -8.7D-01, -1.9D+00, 8.2D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.685710 8 O dyz 231 -1.219817 8 O dyz
223 0.933909 8 O dxz 202 -0.844796 7 C dyz
229 -0.674882 8 O dxz 55 0.543483 2 C dxz
20 -0.537121 1 O dxz 200 -0.496332 7 C dxz
216 -0.476804 8 O pz 26 0.430709 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.389613D+00
MO Center= -1.9D+00, -2.0D-01, 1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.192487 1 O s 184 -1.743878 7 C s
54 1.655834 2 C dxy 12 1.581980 1 O py
188 1.503160 7 C s 234 -1.371779 9 H s
101 -1.352191 4 C s 19 -1.310794 1 O dxy
39 -1.239652 2 C s 25 1.160287 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.506155D+00
MO Center= -1.8D+00, -4.0D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.482204 1 O s 40 2.085658 2 C px
35 -2.047837 2 C s 68 -1.942166 3 C s
53 -1.769240 2 C dxx 11 1.736511 1 O px
244 -1.545952 10 H s 85 1.433943 3 C dyy
130 1.412778 5 C s 64 1.387689 3 C s
Vector 262 Occ=0.000000D+00 E= 7.569232D+00
MO Center= -1.2D+00, -1.4D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.536904 6 C s 54 2.433286 2 C dxy
201 1.588800 7 C dyy 43 -1.525626 2 C s
198 -1.184980 7 C dxx 39 1.176829 2 C s
155 -1.174124 6 C s 101 -1.166704 4 C s
25 1.088676 1 O dxy 19 -1.073329 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.631958D+00
MO Center= -1.7D+00, -6.2D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.614279 8 O s 184 3.648561 7 C s
155 -3.402470 6 C s 39 -3.192623 2 C s
186 3.045006 7 C py 10 -2.921751 1 O s
43 -2.320109 2 C s 101 2.205299 4 C s
126 2.128845 5 C s 234 1.996316 9 H s
Vector 264 Occ=0.000000D+00 E= 7.720111D+00
MO Center= -1.6D+00, -8.7D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.879750 8 O s 68 6.062380 3 C s
155 -5.742161 6 C s 39 -5.576959 2 C s
184 4.893079 7 C s 40 -4.565618 2 C px
186 4.321161 7 C py 130 -3.943615 5 C s
10 -3.900921 1 O s 188 3.704414 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777734D+00
MO Center= 8.8D-01, 7.3D-01, -9.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.813283 4 C s 64 3.582675 3 C s
122 3.573697 5 C s 39 2.802566 2 C s
97 2.783683 4 C s 151 2.497184 6 C s
126 2.229675 5 C s 155 2.114993 6 C s
101 1.928875 4 C s 35 1.830747 2 C s
Vector 266 Occ=0.000000D+00 E= 8.882727D+00
MO Center= 4.5D-01, 3.7D-01, -4.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.979893 3 C s 39 3.893569 2 C s
151 -3.453883 6 C s 35 3.259046 2 C s
122 -3.253873 5 C s 126 -2.813365 5 C s
68 2.110176 3 C s 155 -1.867662 6 C s
81 -1.721779 3 C dzz 76 -1.707214 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932679D+00
MO Center= 3.0D-01, -2.0D-01, -3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.653989 7 C s 93 -3.219719 4 C s
39 3.016835 2 C s 184 2.883137 7 C s
151 2.821661 6 C s 35 2.670117 2 C s
155 2.609014 6 C s 101 2.347176 4 C s
188 2.237508 7 C s 195 -2.087183 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090549D+00
MO Center= 5.8D-01, 1.4D-01, -6.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.067652 7 C s 188 -5.438644 7 C s
97 5.134751 4 C s 101 -4.531498 4 C s
39 -3.647041 2 C s 180 3.460960 7 C s
93 3.269888 4 C s 43 3.215250 2 C s
130 3.077389 5 C s 155 -3.086808 6 C s
Vector 269 Occ=0.000000D+00 E= 9.133330D+00
MO Center= 4.7D-01, 3.4D-01, -4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.134433 6 C s 68 -5.995446 3 C s
43 -5.952138 2 C s 39 5.660002 2 C s
130 -5.551982 5 C s 155 -4.731776 6 C s
126 4.366508 5 C s 72 3.714833 3 C s
64 -2.909884 3 C s 45 2.829409 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231358D+00
MO Center= 7.0D-01, 3.2D-01, -7.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.835794 4 C s 126 -6.850852 5 C s
68 -6.694246 3 C s 184 -6.714699 7 C s
155 6.476751 6 C s 39 6.300751 2 C s
130 3.114000 5 C s 101 -2.896060 4 C s
188 -2.806048 7 C s 43 2.685106 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791226D+01
MO Center= -1.9D+00, -2.9D-01, 1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.833457 1 O s 10 5.427222 1 O s
43 3.670165 2 C s 209 3.647487 8 O s
159 -3.042783 6 C s 213 3.008978 8 O s
18 -2.926310 1 O dxx 23 -2.934830 1 O dzz
21 -2.916860 1 O dyy 14 -2.758071 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808386D+01
MO Center= -1.1D+00, -1.6D+00, 1.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.609157 8 O s 209 6.508721 8 O s
39 -4.865860 2 C s 10 -4.381810 1 O s
184 4.258914 7 C s 155 -4.001489 6 C s
68 3.637294 3 C s 6 -3.412238 1 O s
186 3.394378 7 C py 126 3.077320 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478306D+01
MO Center= 7.6D-01, 3.5D-01, -7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.162879 2 C s 155 3.003751 6 C s
151 2.968932 6 C s 93 2.907420 4 C s
97 2.741639 4 C s 64 2.705721 3 C s
122 2.673547 5 C s 68 2.479140 3 C s
126 2.459352 5 C s 184 2.362133 7 C s
Vector 274 Occ=0.000000D+00 E= 3.595010D+01
MO Center= 1.2D+00, 3.0D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.569351 4 C s 155 -5.095490 6 C s
151 -4.267322 6 C s 93 3.830731 4 C s
101 -3.717777 4 C s 188 -3.313825 7 C s
147 3.160367 6 C s 89 -2.948003 4 C s
159 2.930807 6 C s 64 2.219664 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599605D+01
MO Center= 2.3D-01, 8.1D-01, -2.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.516075 6 C s 68 6.111666 3 C s
184 -5.451516 7 C s 155 4.497985 6 C s
64 4.374890 3 C s 72 -4.066716 3 C s
101 3.952939 4 C s 60 -3.449906 3 C s
126 -3.438163 5 C s 97 -3.290441 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603484D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.319695 5 C s 43 5.867811 2 C s
130 5.608130 5 C s 184 5.635578 7 C s
122 -4.404863 5 C s 188 -4.351269 7 C s
180 3.658774 7 C s 118 3.442794 5 C s
39 -3.153935 2 C s 176 -2.946256 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613248D+01
MO Center= -1.1D-01, 2.7D-01, 5.0D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.869644 2 C s 130 -5.926249 5 C s
43 -5.302631 2 C s 188 5.232899 7 C s
35 4.413202 2 C s 31 -3.586825 2 C s
155 -3.364553 6 C s 101 2.992274 4 C s
53 -2.848065 2 C dxx 97 -2.821082 4 C s
Vector 278 Occ=0.000000D+00 E= 3.665928D+01
MO Center= 2.6D-01, 2.5D-01, -2.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.142803 2 C s 184 -4.906412 7 C s
68 -4.285107 3 C s 64 -3.168415 3 C s
35 3.129001 2 C s 155 2.973600 6 C s
151 2.806519 6 C s 180 -2.792771 7 C s
122 -2.760568 5 C s 97 2.727022 4 C s
Vector 279 Occ=0.000000D+00 E= 6.724937D+01
MO Center= -1.4D+00, -1.1D+00, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.441964 8 O s 209 3.849766 8 O s
6 3.610538 1 O s 10 3.568774 1 O s
205 -3.238453 8 O s 43 3.009255 2 C s
2 -2.879498 1 O s 159 -2.620260 6 C s
14 -2.273233 1 O s 188 2.216063 7 C s
Vector 280 Occ=0.000000D+00 E= 6.812079D+01
MO Center= -1.6D+00, -8.0D-01, 1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.296993 8 O s 10 6.189322 1 O s
39 5.541227 2 C s 184 -4.320297 7 C s
155 4.090340 6 C s 68 -4.041009 3 C s
43 3.900823 2 C s 6 3.841588 1 O s
186 -3.365541 7 C py 40 3.328434 2 C px
center of mass
--------------
x = -0.06034788 y = -0.07560057 z = -0.00647719
moments of inertia (a.u.)
------------------
603.519941634767 -100.887097189495 69.795701205902
-100.887097189495 729.435351301843 9.794667966207
69.795701205902 9.794667966207 1319.286863336970
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.291300 0.208229 0.208229 -0.125158
1 0 1 0 2.088561 0.971479 0.971479 0.145603
1 0 0 1 -0.101687 0.363283 0.363283 -0.828254
2 2 0 0 -42.634011 -222.025938 -222.025938 401.417864
2 1 1 0 -7.521105 -26.904627 -26.904627 46.288149
2 1 0 1 0.710347 19.489983 19.489983 -38.269620
2 0 2 0 -48.044940 -188.189988 -188.189988 328.335037
2 0 1 1 0.491512 2.573839 2.573839 -4.656166
2 0 0 2 -40.029239 -21.888247 -21.888247 3.747255
Line search:
step= 1.00 grad=-8.1D-05 hess= 1.6D-05 energy= -382.252650 mode=downhill
new step= 2.56 predicted energy= -382.252689
--------
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 O 8.0000 -2.20385293 0.24136002 0.18490238
2 C 6.0000 -0.81907434 0.27982259 0.06447618
3 C 6.0000 -0.14337533 1.48080839 0.01474119
4 C 6.0000 1.25540268 1.53480908 -0.12846541
5 C 6.0000 1.94952193 0.33034029 -0.19778510
6 C 6.0000 1.27910485 -0.88704686 -0.13058179
7 C 6.0000 -0.14325106 -1.00422686 0.00549944
8 O 8.0000 -0.76558450 -2.10399430 0.07219068
9 H 1.0000 -2.51379679 1.14795820 0.12401325
10 H 1.0000 -0.71115794 2.40762749 0.08181692
11 H 1.0000 1.76434808 2.48947792 -0.17852045
12 H 1.0000 3.02921113 0.33805314 -0.31057524
13 H 1.0000 1.82671843 -1.82057295 -0.19108256
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.3021245711
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1704610085 0.1294637672 -1.2288823888
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12676E-06
Largest S eigenvalue : 6.95246E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 6.95D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 163.5
Time prior to 1st pass: 163.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2520734957 -7.20D+02 2.18D-03 4.13D-03 165.2
d= 0,ls=0.0,diis 2 -382.2526765134 -6.03D-04 2.17D-04 8.89D-05 166.8
d= 0,ls=0.0,diis 3 -382.2526731568 3.36D-06 1.77D-04 1.37D-04 168.4
d= 0,ls=0.0,diis 4 -382.2526843016 -1.11D-05 8.02D-05 2.03D-05 170.1
d= 0,ls=0.0,diis 5 -382.2526860638 -1.76D-06 2.89D-05 3.55D-06 171.7
d= 0,ls=0.0,diis 6 -382.2526864374 -3.74D-07 7.00D-06 1.38D-07 173.3
Total DFT energy = -382.252686437432
One electron energy = -1198.737004996409
Coulomb energy = 531.054803901736
Exchange-Corr. energy = -51.872609913897
Nuclear repulsion energy = 337.302124571138
Numeric. integr. density = 57.999994376905
Total iterative time = 9.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899671D+01
MO Center= -2.2D+00, 2.4D-01, 1.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552712 1 O s 2 0.463272 1 O s
10 0.038718 1 O s 43 0.029887 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887358D+01
MO Center= -7.7D-01, -2.1D+00, 7.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045583 8 O s 39 -0.025470 2 C s
155 -0.025064 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005299D+01
MO Center= -8.2D-01, 2.8D-01, 6.4D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.452671 2 C s
39 0.059325 2 C s 35 0.033883 2 C s
188 0.028401 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004203D+01
MO Center= -1.4D-01, -1.0D+00, 5.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565191 7 C s 176 0.452861 7 C s
184 0.051293 7 C s 180 0.034633 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001366D+01
MO Center= -1.4D-01, 1.5D+00, 1.5D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565034 3 C s 60 0.452621 3 C s
159 -0.046019 6 C s 68 0.041964 3 C s
64 0.038692 3 C s 155 0.027758 6 C s
101 0.026686 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000830D+01
MO Center= 1.9D+00, 3.3D-01, -2.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564625 5 C s 118 0.452359 5 C s
126 0.046576 5 C s 130 -0.043809 5 C s
43 -0.042513 2 C s 122 0.036975 5 C s
188 0.030399 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000147D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564559 4 C s 89 0.452280 4 C s
97 0.044764 4 C s 93 0.037697 4 C s
188 -0.035299 7 C s 101 -0.033765 4 C s
Vector 8 Occ=2.000000D+00 E=-9.986563D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565111 6 C s 147 0.452765 6 C s
155 0.044142 6 C s 151 0.036999 6 C s
159 -0.025135 6 C s
Vector 9 Occ=2.000000D+00 E=-8.954498D-01
MO Center= -2.0D+00, 3.8D-01, 1.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508075 1 O s 10 0.349501 1 O s
2 -0.172112 1 O s 35 0.129747 2 C s
39 0.123192 2 C s 1 -0.111575 1 O s
233 0.093538 9 H s 40 0.069870 2 C px
68 -0.067620 3 C s 36 -0.066826 2 C px
Vector 10 Occ=2.000000D+00 E=-7.911001D-01
MO Center= -5.7D-01, -1.7D+00, 5.0D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459417 8 O s 213 0.358090 8 O s
180 0.208614 7 C s 184 0.168136 7 C s
205 -0.159220 8 O s 204 -0.103239 8 O s
176 -0.097378 7 C s 39 -0.091874 2 C s
211 0.090598 8 O py 151 0.084749 6 C s
Vector 11 Occ=2.000000D+00 E=-6.675686D-01
MO Center= 6.9D-01, 6.0D-01, -7.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248565 4 C s 64 0.244578 3 C s
122 0.238366 5 C s 151 0.169107 6 C s
35 0.157180 2 C s 209 -0.107991 8 O s
213 -0.097876 8 O s 97 0.096393 4 C s
89 -0.093757 4 C s 60 -0.089818 3 C s
Vector 12 Occ=2.000000D+00 E=-5.707224D-01
MO Center= 5.9D-01, 4.0D-01, -6.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.269033 3 C s 122 -0.263166 5 C s
151 -0.238306 6 C s 35 0.210898 2 C s
155 -0.108630 6 C s 68 0.107659 3 C s
6 -0.101781 1 O s 60 -0.102131 3 C s
118 0.097027 5 C s 126 -0.095559 5 C s
Vector 13 Occ=2.000000D+00 E=-5.429148D-01
MO Center= 3.8D-01, 2.8D-01, -4.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272065 4 C s 35 -0.218048 2 C s
180 -0.218749 7 C s 151 -0.180945 6 C s
209 0.161593 8 O s 213 0.145308 8 O s
155 -0.110205 6 C s 39 -0.109544 2 C s
89 -0.100832 4 C s 97 0.097511 4 C s
Vector 14 Occ=2.000000D+00 E=-4.539743D-01
MO Center= -3.2D-01, 3.1D-01, 1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.207521 2 C s 151 0.193792 6 C s
64 0.187206 3 C s 68 0.157157 3 C s
35 -0.156227 2 C s 188 0.153745 7 C s
189 0.154099 7 C px 7 -0.141544 1 O px
159 -0.138798 6 C s 8 0.130025 1 O py
Vector 15 Occ=2.000000D+00 E=-4.159192D-01
MO Center= 5.5D-01, 3.6D-01, -6.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226192 7 C s 93 0.203162 4 C s
122 -0.194771 5 C s 65 0.125204 3 C px
152 -0.124054 6 C px 37 -0.122470 2 C py
209 -0.121866 8 O s 213 -0.104572 8 O s
264 -0.104446 12 H s 35 -0.101295 2 C s
Vector 16 Occ=2.000000D+00 E=-3.717365D-01
MO Center= -2.3D-01, 4.8D-01, 3.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.162582 1 O px 36 -0.149874 2 C px
151 0.146481 6 C s 8 -0.143376 1 O py
66 0.132442 3 C py 130 0.129843 5 C s
234 -0.124829 9 H s 11 0.119314 1 O px
95 0.115135 4 C py 274 0.112851 13 H s
Vector 17 Occ=2.000000D+00 E=-3.200122D-01
MO Center= 8.1D-01, 6.8D-01, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157289 4 C px 123 0.149585 5 C px
180 0.139325 7 C s 65 -0.134225 3 C px
254 0.128643 11 H s 188 0.123275 7 C s
8 0.118788 1 O py 264 0.118319 12 H s
90 0.112751 4 C px 119 0.107909 5 C px
Vector 18 Occ=2.000000D+00 E=-3.008295D-01
MO Center= 6.7D-03, 3.6D-01, -1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160355 2 C py 66 -0.146760 3 C py
7 0.145021 1 O px 11 0.115203 1 O px
180 -0.114804 7 C s 181 0.114351 7 C px
93 0.112923 4 C s 33 0.111330 2 C py
244 -0.106972 10 H s 62 -0.104313 3 C py
Vector 19 Occ=2.000000D+00 E=-2.643604D-01
MO Center= 5.4D-01, 3.8D-01, -6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.148060 6 C px 66 0.144870 3 C py
244 0.140274 10 H s 35 -0.130579 2 C s
95 -0.122162 4 C py 274 -0.116050 13 H s
130 0.111674 5 C s 243 0.110706 10 H s
122 0.105426 5 C s 180 0.105930 7 C s
Vector 20 Occ=2.000000D+00 E=-2.473163D-01
MO Center= -8.2D-01, 1.6D-01, 9.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243456 1 O pz 13 0.208711 1 O pz
5 0.166602 1 O pz 38 0.165793 2 C pz
10 0.112853 1 O s 34 0.107154 2 C pz
183 0.106183 7 C pz 42 0.092738 2 C pz
67 0.091753 3 C pz 8 -0.085368 1 O py
Vector 21 Occ=2.000000D+00 E=-2.418843D-01
MO Center= 1.5D-01, 2.1D-01, -4.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.146320 1 O py 153 0.143429 6 C py
43 -0.136341 2 C s 10 -0.124732 1 O s
124 -0.123542 5 C py 9 0.116829 1 O pz
72 -0.111531 3 C s 95 0.111238 4 C py
159 0.109996 6 C s 12 0.107503 1 O py
Vector 22 Occ=2.000000D+00 E=-2.209262D-01
MO Center= -8.0D-01, -6.1D-01, 5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.275314 4 C s 188 0.267853 7 C s
43 -0.248867 2 C s 211 0.206573 8 O py
213 -0.195825 8 O s 8 0.177206 1 O py
209 -0.150930 8 O s 215 0.149934 8 O py
207 0.145356 8 O py 10 -0.141246 1 O s
Vector 23 Occ=2.000000D+00 E=-1.963541D-01
MO Center= 8.1D-01, -3.9D-02, -8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152540 4 C px 181 0.148850 7 C px
123 0.145076 5 C px 65 0.140457 3 C px
152 -0.132019 6 C px 156 -0.123116 6 C px
264 0.119863 12 H s 7 0.116844 1 O px
211 -0.112636 8 O py 274 -0.112972 13 H s
Vector 24 Occ=2.000000D+00 E=-1.818560D-01
MO Center= -9.3D-02, -3.6D-01, 4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.149957 1 O pz 211 0.141644 8 O py
182 -0.139631 7 C py 13 0.134703 1 O pz
37 0.123090 2 C py 213 -0.122138 8 O s
124 -0.111533 5 C py 153 0.110122 6 C py
210 0.105313 8 O px 5 0.103076 1 O pz
Vector 25 Occ=2.000000D+00 E=-1.782891D-01
MO Center= -3.3D-01, -2.0D-01, -2.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.222284 1 O pz 13 0.201218 1 O pz
43 -0.168405 2 C s 5 0.152475 1 O pz
125 -0.117947 5 C pz 183 -0.117238 7 C pz
154 -0.115670 6 C pz 72 -0.102299 3 C s
188 0.100493 7 C s 212 -0.097831 8 O pz
Vector 26 Occ=2.000000D+00 E=-1.431494D-01
MO Center= 2.0D-01, -2.8D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241699 8 O pz 216 0.213741 8 O pz
96 -0.184277 4 C pz 183 0.170627 7 C pz
208 0.166128 8 O pz 67 -0.144770 3 C pz
100 -0.138990 4 C pz 125 -0.127861 5 C pz
92 -0.121811 4 C pz 71 -0.115101 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.368342D-02
MO Center= 3.8D-01, 3.6D-01, -4.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219385 3 C pz 71 0.196916 3 C pz
125 -0.193230 5 C pz 154 -0.184657 6 C pz
129 -0.173169 5 C pz 9 -0.164849 1 O pz
13 -0.159283 1 O pz 158 -0.155338 6 C pz
63 0.146412 3 C pz 38 0.140724 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.353203D-02
MO Center= -5.7D-01, -1.8D+00, 5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.006084 2 C s 159 -0.920904 6 C s
189 0.457473 7 C px 210 0.342168 8 O px
214 0.332971 8 O px 190 -0.279510 7 C py
160 0.257525 6 C px 72 -0.255471 3 C s
206 0.239417 8 O px 130 0.218114 5 C s
Vector 29 Occ=2.000000D+00 E=-6.165659D-03
MO Center= 9.0D-02, -3.8D-01, -1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248483 8 O pz 216 0.237707 8 O pz
100 0.203590 4 C pz 42 -0.196300 2 C pz
96 0.192806 4 C pz 38 -0.176499 2 C pz
158 -0.175542 6 C pz 208 0.171301 8 O pz
154 -0.165492 6 C pz 162 -0.152018 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.478527D-02
MO Center= -8.2D-01, 3.3D+00, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.841066 2 C s 246 -3.581681 10 H s
130 3.193729 5 C s 159 -2.450814 6 C s
256 -2.409341 11 H s 74 2.062960 3 C py
101 1.942418 4 C s 73 -1.609987 3 C px
72 1.376272 3 C s 103 1.290606 4 C py
Vector 31 Occ=0.000000D+00 E= 1.050622D-01
MO Center= 1.8D+00, 1.8D+00, -2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.039713 7 C s 159 5.560043 6 C s
130 4.444232 5 C s 160 -3.982370 6 C px
266 -3.842546 12 H s 189 -3.677601 7 C px
256 -3.680808 11 H s 43 -3.037032 2 C s
72 3.042143 3 C s 131 2.894563 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189029D-01
MO Center= 2.0D+00, 9.7D-01, -2.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.918171 7 C s 43 -7.603174 2 C s
256 5.839898 11 H s 101 5.767154 4 C s
102 -5.561650 4 C px 131 5.380212 5 C px
266 -5.387885 12 H s 130 -4.443290 5 C s
103 -4.196346 4 C py 72 -3.968180 3 C s
Vector 33 Occ=0.000000D+00 E= 1.349506D-01
MO Center= 1.1D+00, -3.7D-02, -1.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.232419 2 C s 159 -10.449727 6 C s
130 9.765460 5 C s 276 -7.684207 13 H s
246 -7.248916 10 H s 161 -6.649975 6 C py
131 -6.020442 5 C px 44 5.988636 2 C px
45 -5.741305 2 C py 73 -5.512700 3 C px
Vector 34 Occ=0.000000D+00 E= 1.491787D-01
MO Center= 1.0D+00, 7.0D-01, -1.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.386054 5 C s 72 7.630145 3 C s
266 -7.058593 12 H s 43 -6.929763 2 C s
256 6.940713 11 H s 131 6.604873 5 C px
103 -6.506818 4 C py 246 -5.988983 10 H s
276 5.830058 13 H s 160 -3.933004 6 C px
Vector 35 Occ=0.000000D+00 E= 1.575249D-01
MO Center= 2.3D-01, 5.4D-01, -3.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.282005 3 C pz 130 -0.911161 5 C s
46 -0.727420 2 C pz 162 0.727385 6 C pz
72 0.710830 3 C s 256 0.685272 11 H s
103 -0.652408 4 C py 246 -0.648958 10 H s
43 -0.624667 2 C s 133 -0.563086 5 C pz
Vector 36 Occ=0.000000D+00 E= 1.782566D-01
MO Center= 1.0D+00, 5.9D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.997198 4 C pz 133 -1.578503 5 C pz
75 -0.953893 3 C pz 162 0.441285 6 C pz
187 0.302106 7 C pz 159 -0.297919 6 C s
73 -0.255798 3 C px 129 -0.243056 5 C pz
100 0.200249 4 C pz 183 0.193343 7 C pz
Vector 37 Occ=0.000000D+00 E= 1.851319D-01
MO Center= -5.7D-01, -2.7D-01, 5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.744925 6 C s 101 -7.633373 4 C s
130 -7.541353 5 C s 44 -5.633625 2 C px
73 5.307661 3 C px 188 4.660141 7 C s
45 3.920474 2 C py 161 3.784531 6 C py
246 3.381766 10 H s 72 3.061421 3 C s
Vector 38 Occ=0.000000D+00 E= 1.891481D-01
MO Center= 1.3D+00, 1.2D+00, -6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.365334 4 C s 159 -2.332256 6 C s
43 -1.922406 2 C s 73 -1.708295 3 C px
72 -1.628362 3 C s 188 1.172999 7 C s
102 -1.028899 4 C px 190 0.914701 7 C py
45 -0.903223 2 C py 246 -0.822485 10 H s
Vector 39 Occ=0.000000D+00 E= 2.006040D-01
MO Center= -1.6D+00, 5.6D-01, 3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.939039 4 C s 188 28.658828 7 C s
43 -16.753370 2 C s 159 -15.313838 6 C s
73 -12.603148 3 C px 130 -10.748845 5 C s
72 -10.328010 3 C s 189 9.691160 7 C px
102 -9.076518 4 C px 44 -6.791673 2 C px
Vector 40 Occ=0.000000D+00 E= 2.116413D-01
MO Center= 2.4D-01, 4.0D-01, 9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.037600 2 C s 130 15.500390 5 C s
188 -14.787950 7 C s 101 -10.182117 4 C s
131 -6.805707 5 C px 44 6.089484 2 C px
103 5.513248 4 C py 190 -4.861277 7 C py
102 4.359652 4 C px 159 -4.268599 6 C s
Vector 41 Occ=0.000000D+00 E= 2.129162D-01
MO Center= 4.6D-01, 4.5D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.016312 2 C s 188 -5.366201 7 C s
130 5.169505 5 C s 101 -4.868358 4 C s
131 -3.472465 5 C px 103 2.594233 4 C py
190 -2.507398 7 C py 102 2.417314 4 C px
44 2.024722 2 C px 73 -1.869406 3 C px
Vector 42 Occ=0.000000D+00 E= 2.193738D-01
MO Center= 2.3D+00, 1.7D+00, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.243157 7 C s 159 -11.428354 6 C s
72 -10.092355 3 C s 160 9.111505 6 C px
130 -7.445618 5 C s 189 7.357328 7 C px
102 -7.099941 4 C px 256 6.517667 11 H s
266 5.577562 12 H s 132 5.400949 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219770D-01
MO Center= 4.3D-01, 2.8D+00, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.225784 5 C s 43 21.670280 2 C s
188 -20.523082 7 C s 159 -10.276493 6 C s
131 -8.787692 5 C px 103 7.223121 4 C py
246 -6.981028 10 H s 74 6.222690 3 C py
44 5.650922 2 C px 45 -5.444770 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295188D-01
MO Center= 7.0D-03, -2.6D-02, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.574621 6 C s 43 -2.987413 2 C s
72 2.433128 3 C s 160 -2.256661 6 C px
189 -1.769469 7 C px 188 -1.598316 7 C s
131 1.400525 5 C px 132 -1.367278 5 C py
46 1.332420 2 C pz 73 1.323490 3 C px
Vector 45 Occ=0.000000D+00 E= 2.366747D-01
MO Center= 1.5D+00, -1.2D-02, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.104133 2 C s 159 -17.195304 6 C s
131 -12.175249 5 C px 130 10.860489 5 C s
101 -9.824591 4 C s 188 -8.952453 7 C s
266 8.320545 12 H s 189 6.858909 7 C px
44 6.529370 2 C px 72 -6.345306 3 C s
Vector 46 Occ=0.000000D+00 E= 2.419320D-01
MO Center= 1.1D+00, -8.0D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.582872 5 C s 72 26.535745 3 C s
159 24.627796 6 C s 73 18.336726 3 C px
102 15.139325 4 C px 101 -14.939011 4 C s
160 -12.701422 6 C px 43 -11.981444 2 C s
45 11.324472 2 C py 44 -10.303153 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555293D-01
MO Center= 8.2D-01, -3.3D-02, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.836303 4 C pz 133 2.749217 5 C pz
101 2.683929 4 C s 191 -2.381823 7 C pz
159 -1.724051 6 C s 46 1.460273 2 C pz
73 -1.316459 3 C px 103 -1.281493 4 C py
246 -1.211874 10 H s 161 -1.191958 6 C py
Vector 48 Occ=0.000000D+00 E= 2.594951D-01
MO Center= 6.9D-01, 1.1D+00, -9.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.162882 3 C s 103 -13.210697 4 C py
74 13.099732 3 C py 43 12.751306 2 C s
130 -11.238245 5 C s 101 -11.174213 4 C s
246 -6.909887 10 H s 102 6.398170 4 C px
256 6.217659 11 H s 161 -5.894151 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603924D-01
MO Center= 5.6D-01, -3.6D-01, -1.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.522277 2 C s 72 -20.417371 3 C s
189 17.042948 7 C px 101 -16.258738 4 C s
130 15.807924 5 C s 132 15.134980 5 C py
102 -14.014020 4 C px 159 -13.155469 6 C s
160 10.369318 6 C px 190 -6.833076 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635361D-01
MO Center= 1.2D-01, 2.6D-01, -7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.703220 3 C pz 46 3.599258 2 C pz
72 -3.118714 3 C s 43 2.549072 2 C s
130 2.465455 5 C s 102 -2.250827 4 C px
104 2.085619 4 C pz 132 2.089804 5 C py
189 1.933786 7 C px 162 -1.686531 6 C pz
Vector 51 Occ=0.000000D+00 E= 2.706041D-01
MO Center= 1.3D+00, 4.3D-02, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.055870 2 C s 160 9.676975 6 C px
131 -8.202720 5 C px 276 -7.952497 13 H s
266 7.130093 12 H s 103 6.316967 4 C py
159 -6.287246 6 C s 44 5.408752 2 C px
161 -5.301040 6 C py 256 -5.010472 11 H s
Vector 52 Occ=0.000000D+00 E= 2.751323D-01
MO Center= 4.9D-01, 4.0D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.898131 4 C s 159 -13.471856 6 C s
130 -12.594388 5 C s 103 -10.343964 4 C py
72 10.271645 3 C s 43 -9.138133 2 C s
132 -7.442415 5 C py 131 6.457017 5 C px
188 5.823550 7 C s 256 5.805740 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811832D-01
MO Center= 4.8D-01, -4.8D-01, 7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -7.893342 7 C pz 46 7.249328 2 C pz
162 6.659804 6 C pz 133 -5.666607 5 C pz
75 -5.519530 3 C pz 104 5.294019 4 C pz
101 4.082840 4 C s 130 2.779341 5 C s
72 -2.217930 3 C s 73 -2.189080 3 C px
Vector 54 Occ=0.000000D+00 E= 2.845991D-01
MO Center= 2.6D-01, 3.5D-02, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.598511 5 C s 72 -17.696596 3 C s
188 -9.420237 7 C s 102 -9.032152 4 C px
159 8.732269 6 C s 161 -8.468587 6 C py
103 7.909929 4 C py 131 -7.893412 5 C px
132 7.450606 5 C py 43 -7.109947 2 C s
Vector 55 Occ=0.000000D+00 E= 3.056526D-01
MO Center= 6.2D-01, -2.7D-01, -5.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.449483 6 C s 43 62.709728 2 C s
72 35.701319 3 C s 130 -33.930529 5 C s
102 30.232162 4 C px 189 27.817768 7 C px
132 -24.997195 5 C py 73 16.535935 3 C px
190 -15.533459 7 C py 103 -15.203943 4 C py
Vector 56 Occ=0.000000D+00 E= 3.152566D-01
MO Center= 1.2D+00, -6.4D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.689187 4 C s 188 -49.297645 7 C s
159 -45.065433 6 C s 132 -42.089681 5 C py
130 39.651701 5 C s 160 -37.024048 6 C px
43 -30.540908 2 C s 161 -27.064366 6 C py
73 -15.315441 3 C px 45 -14.147291 2 C py
Vector 57 Occ=0.000000D+00 E= 3.268647D-01
MO Center= 1.1D-01, 1.8D-01, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.493115 4 C s 130 -44.599788 5 C s
188 39.786726 7 C s 43 -26.658304 2 C s
159 -25.853945 6 C s 103 -14.937296 4 C py
72 11.978415 3 C s 131 9.642434 5 C px
132 -9.401786 5 C py 189 8.557731 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385249D-01
MO Center= 1.8D-01, 2.9D-01, 1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.385643 7 C s 72 -52.610395 3 C s
160 35.805805 6 C px 159 -30.944149 6 C s
132 30.656019 5 C py 102 -29.413740 4 C px
189 27.451312 7 C px 101 18.966362 4 C s
73 -18.240002 3 C px 161 13.078342 6 C py
Vector 59 Occ=0.000000D+00 E= 3.459318D-01
MO Center= 8.9D-02, 4.5D-01, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.250961 5 C s 43 43.445397 2 C s
159 -31.746962 6 C s 188 -30.106383 7 C s
72 -27.813280 3 C s 73 -20.497142 3 C px
44 19.962509 2 C px 45 -16.780243 2 C py
131 -11.471776 5 C px 103 11.214881 4 C py
Vector 60 Occ=0.000000D+00 E= 3.500672D-01
MO Center= 4.7D-01, -1.2D-02, -4.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.331985 5 C pz 104 -2.103058 4 C pz
162 -1.923483 6 C pz 75 1.795166 3 C pz
72 -1.132466 3 C s 43 1.012773 2 C s
130 0.924610 5 C s 102 -0.871153 4 C px
46 -0.834127 2 C pz 132 0.732456 5 C py
Vector 61 Occ=0.000000D+00 E= 3.613048D-01
MO Center= -4.8D-01, 8.3D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -50.194627 7 C s 43 49.497937 2 C s
101 -36.722805 4 C s 72 21.314532 3 C s
130 17.993299 5 C s 102 17.630242 4 C px
73 15.253370 3 C px 159 -14.207038 6 C s
44 13.602091 2 C px 132 -11.997852 5 C py
Vector 62 Occ=0.000000D+00 E= 3.809156D-01
MO Center= -1.5D+00, -4.2D-02, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.709210 4 C s 72 6.133751 3 C s
130 -5.157125 5 C s 43 -5.007868 2 C s
132 -4.019194 5 C py 131 3.888855 5 C px
46 3.743573 2 C pz 44 -3.645145 2 C px
160 -3.232404 6 C px 73 2.362348 3 C px
Vector 63 Occ=0.000000D+00 E= 3.954433D-01
MO Center= -2.5D-01, 4.6D-01, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -34.292750 7 C s 72 32.838837 3 C s
73 21.075320 3 C px 102 17.815489 4 C px
132 -16.744738 5 C py 160 -16.233030 6 C px
101 -15.608049 4 C s 43 13.063250 2 C s
161 -9.733072 6 C py 189 -8.544113 7 C px
Vector 64 Occ=0.000000D+00 E= 4.132432D-01
MO Center= 3.3D-01, 1.3D-01, -8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.250239 7 C s 72 -28.934824 3 C s
43 -26.426640 2 C s 132 25.132297 5 C py
102 -23.385634 4 C px 159 19.542672 6 C s
160 18.408058 6 C px 130 -12.509310 5 C s
74 -11.511562 3 C py 131 6.794047 5 C px
Vector 65 Occ=0.000000D+00 E= 4.160188D-01
MO Center= 9.0D-01, 1.1D+00, -9.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.553715 4 C s 159 -14.019267 6 C s
73 -12.483932 3 C px 102 -12.353919 4 C px
43 -10.681725 2 C s 130 10.641084 5 C s
131 10.530220 5 C px 72 -9.026357 3 C s
256 8.019798 11 H s 103 -7.850449 4 C py
Vector 66 Occ=0.000000D+00 E= 4.226404D-01
MO Center= -2.1D-01, 1.4D+00, 5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.236968 5 C s 188 -21.649889 7 C s
103 20.533268 4 C py 74 -16.314286 3 C py
72 -13.613143 3 C s 159 13.640669 6 C s
189 -11.091787 7 C px 160 -9.833772 6 C px
256 -9.513700 11 H s 246 8.133231 10 H s
Vector 67 Occ=0.000000D+00 E= 4.360352D-01
MO Center= 7.1D-01, 2.0D-01, -7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.447255 5 C s 43 26.626151 2 C s
72 -24.238124 3 C s 159 -22.328670 6 C s
73 -16.912720 3 C px 131 -15.812871 5 C px
45 -12.305300 2 C py 188 -11.640125 7 C s
102 -9.284654 4 C px 160 9.126833 6 C px
Vector 68 Occ=0.000000D+00 E= 4.443069D-01
MO Center= 9.2D-01, -4.2D-01, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.844388 5 C s 188 -13.162989 7 C s
43 11.415824 2 C s 161 -11.255665 6 C py
131 -10.914038 5 C px 159 -10.836990 6 C s
276 -7.909870 13 H s 45 -5.736475 2 C py
44 5.615475 2 C px 266 5.563017 12 H s
Vector 69 Occ=0.000000D+00 E= 4.539922D-01
MO Center= -1.5D-01, -1.5D+00, 5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.800137 5 C s 72 -19.478488 3 C s
43 17.526709 2 C s 101 -15.676621 4 C s
188 -12.520470 7 C s 132 12.368455 5 C py
102 -11.148333 4 C px 44 10.479580 2 C px
131 -9.885610 5 C px 160 9.133817 6 C px
Vector 70 Occ=0.000000D+00 E= 4.792372D-01
MO Center= -1.3D+00, -8.0D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.638924 2 C s 14 -10.346382 1 O s
72 -9.818284 3 C s 160 9.674795 6 C px
132 9.452666 5 C py 101 -8.516585 4 C s
188 7.691066 7 C s 191 -5.551832 7 C pz
102 -5.495710 4 C px 189 5.093392 7 C px
Vector 71 Occ=0.000000D+00 E= 4.825182D-01
MO Center= -1.4D+00, -9.9D-01, 3.1D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.015169 1 O s 130 -6.132061 5 C s
191 -4.628259 7 C pz 188 3.881626 7 C s
159 -3.847165 6 C s 190 -3.852015 7 C py
46 3.742962 2 C pz 160 3.096989 6 C px
161 2.850106 6 C py 189 2.703806 7 C px
Vector 72 Occ=0.000000D+00 E= 4.905451D-01
MO Center= -1.3D+00, -7.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.656013 2 C s 101 -26.949865 4 C s
160 23.542303 6 C px 132 18.526931 5 C py
189 16.593920 7 C px 72 -16.087069 3 C s
188 15.009605 7 C s 190 -12.363168 7 C py
159 -10.724188 6 C s 161 7.906420 6 C py
Vector 73 Occ=0.000000D+00 E= 4.978204D-01
MO Center= -7.1D-04, -9.4D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.037851 4 C s 159 -39.840456 6 C s
103 -18.572380 4 C py 130 -17.061439 5 C s
188 15.060689 7 C s 189 14.464187 7 C px
45 -13.490791 2 C py 132 -13.357385 5 C py
161 -8.876794 6 C py 43 -8.713824 2 C s
Vector 74 Occ=0.000000D+00 E= 5.055259D-01
MO Center= 4.3D-01, 1.7D-01, -7.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.289203 2 C s 101 -25.857909 4 C s
188 -24.277179 7 C s 130 22.364942 5 C s
131 -12.891551 5 C px 103 8.989556 4 C py
102 6.591729 4 C px 190 -6.256930 7 C py
44 5.824518 2 C px 266 5.499595 12 H s
Vector 75 Occ=0.000000D+00 E= 5.238740D-01
MO Center= 1.2D-01, 4.8D-02, -1.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.082160 5 C s 188 -14.223646 7 C s
161 -13.141869 6 C py 44 9.845199 2 C px
189 -8.772901 7 C px 73 -7.654757 3 C px
45 -5.810375 2 C py 101 5.121049 4 C s
276 -4.994892 13 H s 126 4.740905 5 C s
Vector 76 Occ=0.000000D+00 E= 5.451917D-01
MO Center= 2.6D-01, -2.1D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.808673 7 C s 159 -19.652722 6 C s
101 19.016119 4 C s 189 13.074176 7 C px
72 -9.979823 3 C s 73 -9.761002 3 C px
160 8.081660 6 C px 45 -7.641121 2 C py
217 -5.496418 8 O s 102 -5.132662 4 C px
Vector 77 Occ=0.000000D+00 E= 5.592012D-01
MO Center= 3.7D-01, 1.9D-01, -2.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.626869 7 C s 43 -30.717436 2 C s
130 -29.171729 5 C s 159 13.832331 6 C s
101 11.628845 4 C s 132 10.958570 5 C py
161 10.689606 6 C py 44 -9.841873 2 C px
72 -9.531236 3 C s 102 -9.455693 4 C px
Vector 78 Occ=0.000000D+00 E= 5.702617D-01
MO Center= -1.9D-01, -7.4D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.113640 2 C s 159 -34.657445 6 C s
189 14.543497 7 C px 188 -13.536988 7 C s
190 -10.337465 7 C py 130 8.352245 5 C s
45 -7.077216 2 C py 132 -6.275816 5 C py
102 6.048795 4 C px 126 5.674375 5 C s
Vector 79 Occ=0.000000D+00 E= 5.960795D-01
MO Center= -1.7D-01, -1.7D-01, -5.7D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.212535 3 C s 14 -5.870547 1 O s
131 5.036511 5 C px 39 4.645632 2 C s
103 -4.556127 4 C py 217 4.546695 8 O s
44 -4.305777 2 C px 74 4.182176 3 C py
73 3.110868 3 C px 265 -3.065691 12 H s
Vector 80 Occ=0.000000D+00 E= 6.009403D-01
MO Center= 5.8D-01, 2.1D-01, -7.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.172525 4 C s 43 -12.688759 2 C s
155 7.716623 6 C s 130 -7.492222 5 C s
188 7.430258 7 C s 68 -6.288272 3 C s
184 5.919444 7 C s 159 -5.494210 6 C s
217 -5.113778 8 O s 72 3.907496 3 C s
Vector 81 Occ=0.000000D+00 E= 6.136066D-01
MO Center= 3.4D-01, 2.8D-01, -7.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.455208 2 C s 72 -8.835257 3 C s
184 7.910346 7 C s 189 7.717017 7 C px
14 -7.460795 1 O s 68 7.259667 3 C s
159 -7.163473 6 C s 130 6.444360 5 C s
160 6.153274 6 C px 39 6.001903 2 C s
Vector 82 Occ=0.000000D+00 E= 6.342557D-01
MO Center= 8.7D-01, 6.7D-01, -7.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.081667 2 C s 101 -7.113303 4 C s
159 -6.844482 6 C s 160 6.268436 6 C px
130 -5.369719 5 C s 72 5.260209 3 C s
189 4.634195 7 C px 131 -4.574980 5 C px
74 4.217339 3 C py 190 -4.026378 7 C py
Vector 83 Occ=0.000000D+00 E= 6.417690D-01
MO Center= 9.8D-01, 8.0D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.897054 5 C s 39 1.773482 2 C s
68 -1.779186 3 C s 97 1.463051 4 C s
72 1.437699 3 C s 126 -0.963690 5 C s
46 0.921290 2 C pz 188 0.839297 7 C s
159 0.730510 6 C s 75 -0.699485 3 C pz
Vector 84 Occ=0.000000D+00 E= 6.533496D-01
MO Center= -2.0D-01, 6.5D-01, 4.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.303860 3 C s 159 14.322830 6 C s
188 -13.375085 7 C s 101 -12.828245 4 C s
160 -7.970116 6 C px 73 7.843938 3 C px
189 -7.466150 7 C px 102 7.346147 4 C px
97 6.812443 4 C s 132 -6.385987 5 C py
Vector 85 Occ=0.000000D+00 E= 6.743667D-01
MO Center= 3.2D-01, 6.2D-01, -4.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.555047 6 C s 126 10.806568 5 C s
97 -9.859598 4 C s 101 -9.506966 4 C s
68 7.869919 3 C s 73 7.357506 3 C px
155 -6.306717 6 C s 103 5.843316 4 C py
74 -4.817118 3 C py 246 4.723371 10 H s
Vector 86 Occ=0.000000D+00 E= 6.812537D-01
MO Center= 1.0D-01, 9.9D-01, 1.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.207194 6 C s 43 -3.494914 2 C s
189 -2.425938 7 C px 72 1.799882 3 C s
126 1.707439 5 C s 160 -1.456253 6 C px
155 -1.300866 6 C s 188 -1.222027 7 C s
45 1.163326 2 C py 39 1.053126 2 C s
Vector 87 Occ=0.000000D+00 E= 6.952356D-01
MO Center= 1.1D+00, 2.5D-01, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.587976 2 C s 159 -8.031546 6 C s
189 4.746380 7 C px 101 -3.752899 4 C s
130 -3.278061 5 C s 160 3.143133 6 C px
126 -3.101589 5 C s 190 -2.952535 7 C py
161 2.462741 6 C py 103 -2.427881 4 C py
Vector 88 Occ=0.000000D+00 E= 6.981766D-01
MO Center= 1.6D-02, 2.1D-01, 2.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.590619 2 C s 159 -16.809325 6 C s
101 -12.136796 4 C s 189 11.982359 7 C px
130 -10.526557 5 C s 160 9.435835 6 C px
190 -7.515084 7 C py 126 -7.183050 5 C s
73 6.993455 3 C px 161 6.970454 6 C py
Vector 89 Occ=0.000000D+00 E= 7.222181D-01
MO Center= 6.8D-01, 2.3D-01, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.007438 6 C s 188 3.467722 7 C s
132 3.037700 5 C py 101 -2.507876 4 C s
43 -2.459331 2 C s 72 -2.245801 3 C s
155 -2.178503 6 C s 102 -2.055809 4 C px
160 1.723378 6 C px 45 1.598824 2 C py
Vector 90 Occ=0.000000D+00 E= 7.298550D-01
MO Center= 2.2D-01, 7.9D-01, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.882224 3 C s 159 -17.027582 6 C s
132 -16.647917 5 C py 102 12.422838 4 C px
188 -12.408095 7 C s 101 11.794091 4 C s
160 -10.220190 6 C px 103 -7.795247 4 C py
74 6.856532 3 C py 68 6.775250 3 C s
Vector 91 Occ=0.000000D+00 E= 7.327506D-01
MO Center= 1.8D-01, 4.0D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.964016 6 C s 72 18.847271 3 C s
101 -17.119051 4 C s 130 -16.394194 5 C s
73 12.842658 3 C px 43 -11.207190 2 C s
45 10.492258 2 C py 68 -9.415668 3 C s
189 -9.191394 7 C px 102 9.060845 4 C px
Vector 92 Occ=0.000000D+00 E= 7.516071D-01
MO Center= 2.0D-01, 2.3D-01, -5.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.596333 7 C s 43 -28.823131 2 C s
130 -28.378504 5 C s 101 23.111567 4 C s
39 13.300230 2 C s 44 -10.486262 2 C px
103 -8.446335 4 C py 131 8.040689 5 C px
126 7.837859 5 C s 155 -7.835441 6 C s
Vector 93 Occ=0.000000D+00 E= 7.647805D-01
MO Center= -2.5D-01, 4.1D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.200174 7 C s 130 14.043191 5 C s
101 -7.046650 4 C s 189 -5.424604 7 C px
103 4.521291 4 C py 159 4.317068 6 C s
43 4.233840 2 C s 97 3.889486 4 C s
44 3.802787 2 C px 131 -3.483526 5 C px
Vector 94 Occ=0.000000D+00 E= 7.736456D-01
MO Center= 3.3D-01, 3.0D-01, 2.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.184498 7 C s 130 -6.021470 5 C s
43 -2.708154 2 C s 44 -2.094052 2 C px
160 2.048322 6 C px 189 1.988704 7 C px
132 1.883466 5 C py 103 -1.604576 4 C py
101 1.475802 4 C s 161 1.455546 6 C py
Vector 95 Occ=0.000000D+00 E= 7.782249D-01
MO Center= 9.1D-01, 4.9D-01, -2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.551954 5 C s 188 -3.493979 7 C s
104 2.032113 4 C pz 133 -1.932914 5 C pz
159 1.785610 6 C s 189 -1.746879 7 C px
72 -1.692814 3 C s 97 1.613390 4 C s
162 1.576443 6 C pz 129 1.556786 5 C pz
Vector 96 Occ=0.000000D+00 E= 7.839618D-01
MO Center= 1.2D+00, 2.8D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.552755 5 C s 188 -19.479928 7 C s
159 14.757137 6 C s 97 12.620794 4 C s
189 -9.819799 7 C px 101 -9.417516 4 C s
160 -9.236281 6 C px 126 -8.027920 5 C s
103 7.059472 4 C py 39 6.349398 2 C s
Vector 97 Occ=0.000000D+00 E= 8.005425D-01
MO Center= 7.0D-01, 9.7D-01, -8.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.492488 2 C s 188 -27.876458 7 C s
130 23.349198 5 C s 101 -21.483959 4 C s
97 14.480146 4 C s 131 -12.589264 5 C px
126 -10.756186 5 C s 39 -10.136162 2 C s
74 10.108230 3 C py 184 9.169647 7 C s
Vector 98 Occ=0.000000D+00 E= 8.068657D-01
MO Center= 1.0D+00, 9.5D-01, -1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.690693 2 C s 102 12.372729 4 C px
188 -11.767721 7 C s 72 10.867450 3 C s
132 -10.364850 5 C py 43 7.564787 2 C s
126 7.495979 5 C s 160 -7.345984 6 C px
255 -6.501899 11 H s 103 6.458275 4 C py
Vector 99 Occ=0.000000D+00 E= 8.152488D-01
MO Center= 1.1D+00, 5.9D-01, -3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -25.444160 6 C s 130 24.411047 5 C s
72 -21.928893 3 C s 43 15.848830 2 C s
73 -15.874752 3 C px 131 -13.394200 5 C px
126 -12.728094 5 C s 68 11.147714 3 C s
155 11.131917 6 C s 45 -11.043604 2 C py
Vector 100 Occ=0.000000D+00 E= 8.164487D-01
MO Center= 4.4D-01, -9.4D-02, 9.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.000541 6 C s 72 11.581210 3 C s
101 -8.428662 4 C s 73 8.006068 3 C px
160 -7.397548 6 C px 130 -7.342922 5 C s
102 5.781536 4 C px 43 -5.596526 2 C s
45 5.575684 2 C py 131 5.470393 5 C px
Vector 101 Occ=0.000000D+00 E= 8.269625D-01
MO Center= 8.6D-01, 1.2D-01, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.832525 2 C s 159 -16.152433 6 C s
160 14.709696 6 C px 101 -11.469445 4 C s
68 -10.557380 3 C s 184 -9.512746 7 C s
39 8.849366 2 C s 189 7.744425 7 C px
132 7.305491 5 C py 44 7.237595 2 C px
Vector 102 Occ=0.000000D+00 E= 8.329739D-01
MO Center= 2.0D-01, -4.3D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.498631 7 C s 101 12.046563 4 C s
159 -10.221337 6 C s 126 7.391664 5 C s
39 -6.614169 2 C s 188 6.431147 7 C s
103 -6.262318 4 C py 161 -5.635809 6 C py
217 -5.643226 8 O s 130 -5.562451 5 C s
Vector 103 Occ=0.000000D+00 E= 8.587382D-01
MO Center= 6.7D-01, 3.3D-01, -4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.084820 5 C s 155 -1.760394 6 C s
184 1.761677 7 C s 72 -1.312152 3 C s
188 -1.032390 7 C s 185 0.907792 7 C px
158 -0.860386 6 C pz 102 -0.815765 4 C px
71 0.694325 3 C pz 42 -0.690537 2 C pz
Vector 104 Occ=0.000000D+00 E= 8.735543D-01
MO Center= 7.4D-01, 7.7D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.583941 7 C s 72 -3.018146 3 C s
130 -2.737397 5 C s 132 2.709885 5 C py
155 -2.587090 6 C s 102 -2.450283 4 C px
43 -2.287302 2 C s 160 1.944738 6 C px
189 1.831577 7 C px 97 1.598021 4 C s
Vector 105 Occ=0.000000D+00 E= 8.799865D-01
MO Center= 5.0D-01, 4.7D-02, -4.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.804795 7 C s 72 -11.741789 3 C s
130 -10.947686 5 C s 43 -10.059452 2 C s
132 10.065095 5 C py 68 9.457626 3 C s
102 -8.700433 4 C px 160 8.269647 6 C px
101 7.167592 4 C s 184 -6.989718 7 C s
Vector 106 Occ=0.000000D+00 E= 9.028305D-01
MO Center= -1.6D-02, -5.9D-02, 3.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.735302 6 C s 188 -11.093872 7 C s
39 -8.079382 2 C s 72 7.397025 3 C s
132 -6.444563 5 C py 160 -5.329287 6 C px
68 5.137292 3 C s 189 -4.811145 7 C px
102 4.709798 4 C px 185 -4.622070 7 C px
Vector 107 Occ=0.000000D+00 E= 9.196315D-01
MO Center= -3.5D-01, 4.7D-01, -9.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.957931 7 C s 155 -4.283814 6 C s
39 4.191684 2 C s 130 -3.856932 5 C s
132 2.533219 5 C py 68 -2.461443 3 C s
160 2.428539 6 C px 72 -2.278008 3 C s
161 2.137609 6 C py 189 2.110042 7 C px
Vector 108 Occ=0.000000D+00 E= 9.367476D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.304637 4 C s 159 -10.080142 6 C s
155 9.630657 6 C s 126 -9.219417 5 C s
72 8.999217 3 C s 39 8.525876 2 C s
103 -8.422456 4 C py 68 -8.211143 3 C s
130 -7.540812 5 C s 132 -7.450068 5 C py
Vector 109 Occ=0.000000D+00 E= 9.519860D-01
MO Center= 6.9D-01, 5.1D-01, -7.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.909681 2 C s 184 -8.928817 7 C s
72 -8.849031 3 C s 159 8.423968 6 C s
101 -8.200725 4 C s 68 -7.976988 3 C s
97 7.707221 4 C s 132 7.411242 5 C py
41 7.279122 2 C py 126 -7.279591 5 C s
Vector 110 Occ=0.000000D+00 E= 9.597743D-01
MO Center= 2.1D-01, 7.4D-02, 2.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.998342 2 C s 101 -1.181868 4 C s
97 1.126061 4 C s 130 1.020638 5 C s
69 -0.906357 3 C px 103 0.734195 4 C py
55 -0.687155 2 C dxz 126 -0.666411 5 C s
202 -0.651444 7 C dyz 98 -0.647480 4 C px
Vector 111 Occ=0.000000D+00 E= 9.899489D-01
MO Center= 7.6D-02, 1.3D-01, -2.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.237011 4 C s 43 -6.835398 2 C s
159 -4.698077 6 C s 68 4.179317 3 C s
41 -3.950666 2 C py 184 -3.801064 7 C s
161 -3.483994 6 C py 132 -3.246827 5 C py
155 3.221514 6 C s 103 -2.960699 4 C py
Vector 112 Occ=0.000000D+00 E= 1.010583D+00
MO Center= 5.2D-02, 3.3D-01, -9.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.001053 4 C s 159 -16.016524 6 C s
184 10.343651 7 C s 39 10.213404 2 C s
73 -9.780863 3 C px 130 9.492149 5 C s
72 -9.051088 3 C s 45 -7.107673 2 C py
161 -6.036860 6 C py 102 -5.662671 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042671D+00
MO Center= 2.2D-01, 3.5D-01, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.671921 5 C s 159 -1.594687 6 C s
71 1.496555 3 C pz 42 -1.486387 2 C pz
43 1.482497 2 C s 187 1.411302 7 C pz
68 1.403769 3 C s 158 -1.180497 6 C pz
41 -1.091228 2 C py 72 -0.931576 3 C s
Vector 114 Occ=0.000000D+00 E= 1.068036D+00
MO Center= -3.9D-01, 5.4D-01, 3.2D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.810332 2 C s 39 8.292505 2 C s
189 8.122254 7 C px 188 7.582931 7 C s
159 -6.741478 6 C s 160 6.753814 6 C px
41 -6.135321 2 C py 101 -6.131331 4 C s
72 -5.835859 3 C s 69 -5.783173 3 C px
Vector 115 Occ=0.000000D+00 E= 1.094181D+00
MO Center= -9.4D-02, -5.0D-01, 2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.794495 5 C s 185 12.979266 7 C px
188 -12.734302 7 C s 41 -12.393978 2 C py
43 10.695953 2 C s 159 -9.082832 6 C s
68 8.281717 3 C s 155 -7.416004 6 C s
39 5.903205 2 C s 156 5.680108 6 C px
Vector 116 Occ=0.000000D+00 E= 1.112149D+00
MO Center= 8.6D-02, 1.4D-01, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.181722 4 C s 43 -8.211514 2 C s
130 -7.203157 5 C s 186 -7.194316 7 C py
188 6.535542 7 C s 217 -6.044884 8 O s
157 4.727061 6 C py 99 4.548759 4 C py
155 3.672906 6 C s 97 -3.515568 4 C s
Vector 117 Occ=0.000000D+00 E= 1.126002D+00
MO Center= -4.8D-02, 2.3D-01, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.248579 2 C s 101 -11.090170 4 C s
68 9.750000 3 C s 40 -9.393512 2 C px
14 -8.836869 1 O s 130 8.321258 5 C s
103 5.515306 4 C py 70 -5.346523 3 C py
72 -5.346973 3 C s 126 -5.210175 5 C s
Vector 118 Occ=0.000000D+00 E= 1.149292D+00
MO Center= 8.8D-01, 6.6D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.472926 2 C s 186 -3.243585 7 C py
184 -3.205463 7 C s 101 2.299127 4 C s
41 -2.140271 2 C py 97 -2.135335 4 C s
159 -2.003702 6 C s 188 1.372517 7 C s
157 1.308477 6 C py 40 1.281975 2 C px
Vector 119 Occ=0.000000D+00 E= 1.167358D+00
MO Center= 3.0D-01, 2.9D-01, 3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.751147 4 C s 39 7.089944 2 C s
97 -6.806126 4 C s 186 -6.365817 7 C py
159 -5.154334 6 C s 184 -4.748904 7 C s
41 -4.442953 2 C py 188 3.953484 7 C s
68 3.713750 3 C s 40 3.488826 2 C px
Vector 120 Occ=0.000000D+00 E= 1.184660D+00
MO Center= 1.1D+00, 9.3D-02, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.956384 4 C s 129 -1.748194 5 C pz
43 -1.732033 2 C s 39 1.715080 2 C s
158 1.432817 6 C pz 68 -1.279790 3 C s
188 1.283754 7 C s 200 -1.114119 7 C dxz
40 1.036277 2 C px 272 0.993303 12 H pz
Vector 121 Occ=0.000000D+00 E= 1.201996D+00
MO Center= 8.1D-01, 1.0D+00, -9.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.131446 4 C pz 71 -1.718539 3 C pz
72 -1.576475 3 C s 188 1.379941 7 C s
129 -1.343535 5 C pz 184 1.198284 7 C s
126 1.164036 5 C s 101 1.133363 4 C s
102 -0.974850 4 C px 171 0.967047 6 C dxz
Vector 122 Occ=0.000000D+00 E= 1.224187D+00
MO Center= -2.3D-01, 2.0D-01, -1.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.723879 7 C s 184 7.342701 7 C s
130 -6.811645 5 C s 14 -5.574389 1 O s
72 -5.202883 3 C s 44 -5.096467 2 C px
10 4.812745 1 O s 189 4.729390 7 C px
126 4.704354 5 C s 132 4.628684 5 C py
Vector 123 Occ=0.000000D+00 E= 1.238962D+00
MO Center= -1.7D+00, -1.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.269975 4 C s 155 9.356902 6 C s
126 -8.241749 5 C s 14 7.615618 1 O s
72 -7.571218 3 C s 68 -7.324909 3 C s
43 -7.251914 2 C s 159 6.130117 6 C s
44 5.668262 2 C px 73 -4.867691 3 C px
Vector 124 Occ=0.000000D+00 E= 1.248990D+00
MO Center= 5.6D-02, -1.2D-01, -8.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.150273 7 C s 43 -5.622426 2 C s
97 5.422716 4 C s 72 -5.025715 3 C s
155 4.540587 6 C s 159 4.335849 6 C s
132 3.955492 5 C py 102 -3.377878 4 C px
68 -2.764446 3 C s 185 -2.494216 7 C px
Vector 125 Occ=0.000000D+00 E= 1.269559D+00
MO Center= 8.9D-01, 4.9D-01, -1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.527717 3 C s 97 -8.576397 4 C s
43 7.919302 2 C s 130 6.860569 5 C s
188 -5.821254 7 C s 186 -4.366675 7 C py
184 -4.196053 7 C s 41 -3.932371 2 C py
98 3.893751 4 C px 128 3.821358 5 C py
Vector 126 Occ=0.000000D+00 E= 1.273377D+00
MO Center= -1.6D+00, -1.5D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.712925 6 C s 126 -4.891386 5 C s
184 -4.230701 7 C s 39 4.122911 2 C s
97 3.995060 4 C s 68 -3.247016 3 C s
186 -2.867719 7 C py 40 2.454846 2 C px
72 -2.423919 3 C s 157 2.249914 6 C py
Vector 127 Occ=0.000000D+00 E= 1.279538D+00
MO Center= -1.1D-01, -7.0D-01, -4.8D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.130143 3 C s 126 29.069795 5 C s
97 -28.751219 4 C s 155 -28.822431 6 C s
39 -28.270235 2 C s 184 22.096969 7 C s
127 -13.845112 5 C px 40 -13.669464 2 C px
70 -12.655791 3 C py 99 12.155884 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295841D+00
MO Center= -9.6D-02, 1.4D-02, -8.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.380079 2 C s 184 -14.329442 7 C s
188 12.210771 7 C s 43 -11.960424 2 C s
155 10.987100 6 C s 101 10.384384 4 C s
130 -9.918667 5 C s 97 9.768115 4 C s
126 -9.224271 5 C s 68 -8.719573 3 C s
Vector 129 Occ=0.000000D+00 E= 1.309727D+00
MO Center= 4.8D-01, 1.3D-01, -3.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.664434 5 C s 184 21.506563 7 C s
97 -20.488015 4 C s 155 -20.531745 6 C s
68 16.861363 3 C s 39 -16.628027 2 C s
99 10.438531 4 C py 127 -10.450273 5 C px
157 -10.235497 6 C py 101 -8.225433 4 C s
Vector 130 Occ=0.000000D+00 E= 1.345753D+00
MO Center= -6.4D-01, 5.6D-01, 6.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.288545 3 C s 188 11.515428 7 C s
39 -7.793740 2 C s 155 -7.444703 6 C s
160 7.162176 6 C px 70 -6.886599 3 C py
132 6.771372 5 C py 72 -6.526109 3 C s
189 6.021906 7 C px 97 -5.632075 4 C s
Vector 131 Occ=0.000000D+00 E= 1.350074D+00
MO Center= -4.0D-01, 1.5D-01, 4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.424267 3 C s 155 -8.455979 6 C s
40 -6.838669 2 C px 184 6.385296 7 C s
10 -5.865149 1 O s 185 4.786166 7 C px
156 4.381440 6 C px 70 -4.190902 3 C py
44 -3.863684 2 C px 64 -3.796459 3 C s
Vector 132 Occ=0.000000D+00 E= 1.357692D+00
MO Center= -7.4D-01, -1.6D+00, 6.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.317799 3 C s 191 2.905148 7 C pz
46 -2.294011 2 C pz 216 2.047713 8 O pz
155 -1.819804 6 C s 220 -1.780702 8 O pz
188 1.476877 7 C s 189 1.476613 7 C px
162 -1.460982 6 C pz 70 -1.333323 3 C py
Vector 133 Occ=0.000000D+00 E= 1.378699D+00
MO Center= 8.5D-02, 4.5D-01, -1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.848378 4 C s 184 -11.022624 7 C s
43 10.751053 2 C s 101 -8.672073 4 C s
39 -7.542066 2 C s 10 7.316997 1 O s
69 -6.393413 3 C px 40 5.554734 2 C px
155 -4.843958 6 C s 68 -4.616228 3 C s
Vector 134 Occ=0.000000D+00 E= 1.384673D+00
MO Center= 5.3D-01, 1.9D-01, -7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.226708 5 C s 43 15.850225 2 C s
159 -12.744824 6 C s 39 -8.710803 2 C s
160 4.616950 6 C px 189 4.570229 7 C px
130 -4.460529 5 C s 97 -4.424164 4 C s
99 4.438662 4 C py 127 -4.327582 5 C px
Vector 135 Occ=0.000000D+00 E= 1.403660D+00
MO Center= 5.6D-01, 9.8D-02, -7.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.606055 4 C dxz 173 1.470607 6 C dyz
200 1.388492 7 C dxz 171 1.376872 6 C dxz
84 1.324279 3 C dxz 115 -0.887044 4 C dyz
71 0.790543 3 C pz 97 0.717900 4 C s
68 -0.685771 3 C s 130 -0.676528 5 C s
Vector 136 Occ=0.000000D+00 E= 1.417022D+00
MO Center= 1.8D-01, 1.6D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.896764 5 C dyz 57 1.814514 2 C dyz
84 1.585389 3 C dxz 159 -1.416200 6 C s
97 1.300682 4 C s 101 1.202643 4 C s
39 1.021431 2 C s 68 -1.017704 3 C s
132 -1.006213 5 C py 155 0.938297 6 C s
Vector 137 Occ=0.000000D+00 E= 1.427400D+00
MO Center= 2.8D-01, -6.6D-02, -3.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.644207 4 C s 130 8.167494 5 C s
97 -7.471421 4 C s 159 -6.488596 6 C s
126 -6.344068 5 C s 155 4.854346 6 C s
39 4.720665 2 C s 73 -4.239163 3 C px
188 -4.214446 7 C s 40 4.049906 2 C px
Vector 138 Occ=0.000000D+00 E= 1.435189D+00
MO Center= -4.9D-01, -1.4D+00, 4.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.533397 6 C s 43 -22.113970 2 C s
189 -12.347486 7 C px 97 5.968119 4 C s
160 -5.871954 6 C px 45 5.563956 2 C py
190 5.463832 7 C py 39 5.270012 2 C s
72 3.695897 3 C s 101 -3.664909 4 C s
Vector 139 Occ=0.000000D+00 E= 1.440314D+00
MO Center= 1.0D+00, -5.8D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.247808 2 C s 126 -15.969898 5 C s
155 14.295691 6 C s 97 12.842149 4 C s
159 -11.208984 6 C s 72 -11.105364 3 C s
130 9.544929 5 C s 68 -7.066634 3 C s
160 6.940445 6 C px 156 -6.811816 6 C px
Vector 140 Occ=0.000000D+00 E= 1.456383D+00
MO Center= 2.6D-01, 1.1D-01, -5.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.628158 5 C dxz 68 -1.422503 3 C s
202 1.349293 7 C dyz 42 -1.321202 2 C pz
187 1.267911 7 C pz 55 -1.102592 2 C dxz
191 -1.095853 7 C pz 46 1.064737 2 C pz
97 1.066449 4 C s 57 0.992151 2 C dyz
Vector 141 Occ=0.000000D+00 E= 1.477403D+00
MO Center= 7.4D-01, 7.8D-01, -9.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.508746 4 C s 68 -10.740888 3 C s
39 10.108297 2 C s 184 -8.659943 7 C s
40 6.046869 2 C px 43 6.020181 2 C s
186 -5.241668 7 C py 101 -4.309499 4 C s
70 3.617867 3 C py 69 -3.517323 3 C px
Vector 142 Occ=0.000000D+00 E= 1.497902D+00
MO Center= 8.1D-01, 4.1D-01, -6.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.169854 5 C s 97 -17.958953 4 C s
68 17.483827 3 C s 155 -17.264811 6 C s
188 17.097373 7 C s 98 13.628939 4 C px
72 -13.478931 3 C s 43 -13.170688 2 C s
69 12.851947 3 C px 128 -12.178732 5 C py
Vector 143 Occ=0.000000D+00 E= 1.500628D+00
MO Center= 7.9D-01, 9.5D-01, -9.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.438742 7 C s 97 -12.031282 4 C s
41 8.374085 2 C py 69 7.783768 3 C px
155 -6.997071 6 C s 43 -6.799033 2 C s
186 6.787980 7 C py 156 4.785453 6 C px
72 -3.763341 3 C s 98 3.560029 4 C px
Vector 144 Occ=0.000000D+00 E= 1.512336D+00
MO Center= 7.5D-01, 4.0D-01, -9.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.448574 2 C s 188 4.773424 7 C s
72 -3.670065 3 C s 43 -3.215112 2 C s
98 3.161138 4 C px 69 2.693702 3 C px
184 -2.532860 7 C s 128 -2.371071 5 C py
68 2.304378 3 C s 102 -2.145771 4 C px
Vector 145 Occ=0.000000D+00 E= 1.518841D+00
MO Center= 8.2D-01, -3.0D-01, -6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.229817 6 C s 184 15.731429 7 C s
126 15.250319 5 C s 39 -11.045974 2 C s
186 10.809772 7 C py 159 9.529686 6 C s
157 -7.299685 6 C py 41 6.910174 2 C py
188 -6.857776 7 C s 68 -6.608347 3 C s
Vector 146 Occ=0.000000D+00 E= 1.538380D+00
MO Center= 8.9D-01, 5.5D-01, -9.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.781275 3 C s 97 -19.197028 4 C s
126 17.323532 5 C s 39 -12.548311 2 C s
99 10.332942 4 C py 40 -8.709094 2 C px
70 -8.598701 3 C py 213 6.506386 8 O s
127 -6.229104 5 C px 128 6.152508 5 C py
Vector 147 Occ=0.000000D+00 E= 1.554169D+00
MO Center= 2.2D-01, 6.5D-01, -2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.660425 2 C s 39 10.807373 2 C s
155 -10.792635 6 C s 159 -9.349177 6 C s
74 5.616958 3 C py 101 -5.533235 4 C s
185 5.511345 7 C px 102 5.119433 4 C px
131 -5.122925 5 C px 72 4.801848 3 C s
Vector 148 Occ=0.000000D+00 E= 1.578078D+00
MO Center= 1.7D-01, 9.4D-02, -3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.916087 7 C s 39 14.288781 2 C s
68 -10.161434 3 C s 160 9.711332 6 C px
130 -8.099589 5 C s 72 -6.901183 3 C s
10 6.549894 1 O s 40 6.230347 2 C px
126 6.237138 5 C s 189 6.165337 7 C px
Vector 149 Occ=0.000000D+00 E= 1.603677D+00
MO Center= -8.2D-01, 7.5D-01, 5.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.183430 6 C s 186 -9.017078 7 C py
41 -8.304321 2 C py 130 -8.213642 5 C s
184 -7.385528 7 C s 73 6.415260 3 C px
72 6.299929 3 C s 97 -6.135431 4 C s
128 5.578935 5 C py 213 -5.499495 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611273D+00
MO Center= 8.2D-01, -4.8D-03, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.655037 2 C s 186 -12.535956 7 C py
40 11.936757 2 C px 68 -9.961459 3 C s
213 -9.124187 8 O s 184 -8.263678 7 C s
126 7.588421 5 C s 10 7.109392 1 O s
43 -7.032412 2 C s 155 5.028759 6 C s
Vector 151 Occ=0.000000D+00 E= 1.637906D+00
MO Center= 4.2D-01, 2.6D-01, -5.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.759343 2 C s 68 -17.509606 3 C s
184 -16.883019 7 C s 43 -11.046710 2 C s
97 10.122729 4 C s 155 10.121403 6 C s
130 -9.952523 5 C s 188 9.163666 7 C s
131 7.024072 5 C px 41 -5.636522 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647925D+00
MO Center= 2.4D-01, 1.4D-01, 5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.117303 7 C s 39 10.057518 2 C s
155 9.579984 6 C s 185 -9.063292 7 C px
184 -8.995743 7 C s 130 -7.764560 5 C s
156 -7.103824 6 C px 101 6.670197 4 C s
41 5.630269 2 C py 70 4.969918 3 C py
Vector 153 Occ=0.000000D+00 E= 1.653519D+00
MO Center= 1.1D-01, 2.9D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.416556 2 C s 188 10.966073 7 C s
184 -10.628385 7 C s 185 -10.432313 7 C px
130 -10.308072 5 C s 155 9.232713 6 C s
156 -8.234949 6 C px 70 7.091307 3 C py
41 6.680608 2 C py 68 -6.559411 3 C s
Vector 154 Occ=0.000000D+00 E= 1.668053D+00
MO Center= 3.8D-01, 7.3D-01, -4.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.141545 6 C s 101 -12.720142 4 C s
155 -12.604803 6 C s 97 10.762201 4 C s
68 -10.416001 3 C s 72 9.662210 3 C s
73 8.465705 3 C px 184 8.163594 7 C s
45 7.008104 2 C py 188 -6.878980 7 C s
Vector 155 Occ=0.000000D+00 E= 1.701154D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.840748 5 C dxz 115 -2.408932 4 C dyz
173 2.023266 6 C dyz 86 1.523570 3 C dyz
113 -1.281651 4 C dxz 133 1.250309 5 C pz
104 -1.221987 4 C pz 191 1.213416 7 C pz
129 -1.195815 5 C pz 162 -1.197545 6 C pz
Vector 156 Occ=0.000000D+00 E= 1.714677D+00
MO Center= 9.4D-01, 1.0D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.545200 2 C s 130 18.989409 5 C s
188 -12.704991 7 C s 97 9.662271 4 C s
159 -9.064115 6 C s 155 8.862618 6 C s
131 -7.915001 5 C px 126 -7.699593 5 C s
101 -7.419299 4 C s 72 -6.894264 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734210D+00
MO Center= 2.4D-01, -1.8D-01, -2.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.003820 7 C s 155 29.616711 6 C s
68 -28.199937 3 C s 39 26.737870 2 C s
126 -25.922612 5 C s 97 21.469609 4 C s
185 -12.205907 7 C px 40 10.999071 2 C px
213 -10.636156 8 O s 101 -10.528307 4 C s
Vector 158 Occ=0.000000D+00 E= 1.819325D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.839375 6 C s 72 5.963411 3 C s
43 -5.294086 2 C s 160 -5.073523 6 C px
73 4.592626 3 C px 45 4.290220 2 C py
131 4.284501 5 C px 130 -3.914340 5 C s
101 -3.217062 4 C s 264 -3.135642 12 H s
Vector 159 Occ=0.000000D+00 E= 1.847993D+00
MO Center= -6.7D-02, -1.7D-01, 3.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.906360 2 C s 184 -14.513369 7 C s
126 -10.697880 5 C s 97 10.576768 4 C s
68 -10.452171 3 C s 186 -10.226969 7 C py
188 -8.483965 7 C s 155 8.195346 6 C s
40 7.867716 2 C px 157 7.143009 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899612D+00
MO Center= -4.1D-02, -7.8D-01, -3.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.893570 2 C s 68 -11.041404 3 C s
155 9.783228 6 C s 184 -6.522716 7 C s
186 -6.135206 7 C py 126 -5.982281 5 C s
213 -5.910413 8 O s 40 5.650984 2 C px
97 5.515418 4 C s 101 5.478709 4 C s
Vector 161 Occ=0.000000D+00 E= 1.938656D+00
MO Center= -9.4D-01, -6.2D-01, 8.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.227255 6 C s 43 -2.560963 2 C s
72 1.840320 3 C s 155 -1.696713 6 C s
130 -1.600870 5 C s 73 1.476088 3 C px
83 1.397106 3 C dxy 172 1.341942 6 C dyy
28 -1.232067 1 O dyz 68 1.206440 3 C s
Vector 162 Occ=0.000000D+00 E= 1.945828D+00
MO Center= 5.7D-02, -4.3D-01, 8.4D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.539160 6 C s 159 -5.463949 6 C s
68 -4.162008 3 C s 43 3.829111 2 C s
39 3.754829 2 C s 126 -3.565473 5 C s
172 -2.785096 6 C dyy 73 -2.686810 3 C px
185 -2.508745 7 C px 40 2.454766 2 C px
Vector 163 Occ=0.000000D+00 E= 2.030646D+00
MO Center= -7.5D-01, 4.5D-02, 2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.659389 7 C s 68 -4.417818 3 C s
132 3.828073 5 C py 72 -3.787629 3 C s
160 3.796461 6 C px 130 -3.732162 5 C s
56 3.570654 2 C dyy 82 -3.281856 3 C dxx
97 3.164249 4 C s 161 2.976170 6 C py
Vector 164 Occ=0.000000D+00 E= 2.077754D+00
MO Center= -1.3D+00, -2.3D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.683985 1 O dxz 55 1.687580 2 C dxz
43 1.095386 2 C s 188 -1.056275 7 C s
231 0.984961 8 O dyz 68 0.928247 3 C s
112 0.891613 4 C dxy 83 0.874996 3 C dxy
159 -0.783502 6 C s 98 0.772204 4 C px
Vector 165 Occ=0.000000D+00 E= 2.093456D+00
MO Center= 9.6D-01, 6.6D-01, -9.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.480672 6 C s 39 4.828966 2 C s
186 -4.770556 7 C py 98 -4.687460 4 C px
128 4.671847 5 C py 68 -4.514541 3 C s
184 -4.507861 7 C s 69 -4.227507 3 C px
141 4.191006 5 C dxy 157 3.660745 6 C py
Vector 166 Occ=0.000000D+00 E= 2.106530D+00
MO Center= -9.6D-01, -2.7D-01, 7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.316520 2 C dyz 200 -1.934709 7 C dxz
101 -1.815057 4 C s 43 1.751236 2 C s
84 1.450246 3 C dxz 28 -1.397246 1 O dyz
144 -1.355391 5 C dyz 171 -1.345629 6 C dxz
130 -1.252081 5 C s 86 1.140812 3 C dyz
Vector 167 Occ=0.000000D+00 E= 2.152457D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.800015 4 C s 68 -6.425957 3 C s
112 -5.777565 4 C dxy 83 -5.453289 3 C dxy
126 -3.740993 5 C s 141 -3.645930 5 C dxy
69 -3.506841 3 C px 159 -2.960013 6 C s
39 2.888375 2 C s 40 2.601845 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164013D+00
MO Center= 1.5D+00, 9.3D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.527857 5 C s 155 -8.800170 6 C s
97 -8.229272 4 C s 143 5.482112 5 C dyy
68 5.442165 3 C s 130 5.228740 5 C s
157 -5.084752 6 C py 39 -4.588229 2 C s
127 -4.472056 5 C px 99 4.290690 4 C py
Vector 169 Occ=0.000000D+00 E= 2.259108D+00
MO Center= -1.7D-01, -3.8D-01, 3.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.772666 4 C s 43 -9.021492 2 C s
155 8.873217 6 C s 68 -8.524570 3 C s
40 7.596006 2 C px 126 -7.503808 5 C s
97 6.755454 4 C s 188 6.517021 7 C s
186 -5.490113 7 C py 39 5.191687 2 C s
Vector 170 Occ=0.000000D+00 E= 2.369169D+00
MO Center= -8.1D-04, 1.4D-01, -7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.621568 11 H s 114 -6.630426 4 C dyy
244 -6.359576 10 H s 112 -5.842788 4 C dxy
83 -5.447528 3 C dxy 93 -5.363184 4 C s
97 5.225016 4 C s 85 4.936819 3 C dyy
68 -4.170693 3 C s 64 4.116098 3 C s
Vector 171 Occ=0.000000D+00 E= 2.374108D+00
MO Center= -3.0D-01, -4.8D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -6.575265 11 H s 114 5.992982 4 C dyy
140 -5.299707 5 C dxx 93 5.000883 4 C s
112 4.954238 4 C dxy 97 -4.598182 4 C s
264 4.582592 12 H s 126 4.160907 5 C s
122 -3.853887 5 C s 244 3.836791 10 H s
Vector 172 Occ=0.000000D+00 E= 2.392148D+00
MO Center= -4.2D-01, -2.9D-02, -2.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.198687 5 C dxx 264 -7.144002 12 H s
122 6.585045 5 C s 130 6.454730 5 C s
172 -5.730464 6 C dyy 274 4.828763 13 H s
126 -4.712815 5 C s 151 -4.736256 6 C s
114 -4.642169 4 C dyy 93 -4.340487 4 C s
Vector 173 Occ=0.000000D+00 E= 2.504937D+00
MO Center= -1.0D+00, 1.7D-01, 8.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.033576 1 O s 101 -10.040136 4 C s
140 9.380349 5 C dxx 43 8.927773 2 C s
264 -8.417406 12 H s 126 -7.448051 5 C s
234 -7.294625 9 H s 97 7.201489 4 C s
274 7.036563 13 H s 155 6.936749 6 C s
Vector 174 Occ=0.000000D+00 E= 2.543035D+00
MO Center= -9.7D-01, -2.9D-02, 7.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.566608 1 O s 126 4.537225 5 C s
130 4.014660 5 C s 72 -3.525513 3 C s
140 -3.394812 5 C dxx 39 -3.360558 2 C s
264 3.339444 12 H s 11 3.178755 1 O px
53 -3.034198 2 C dxx 112 2.728911 4 C dxy
Vector 175 Occ=0.000000D+00 E= 2.631865D+00
MO Center= -7.6D-01, 4.3D-01, 5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.358703 3 C dxy 68 11.160452 3 C s
130 -10.459127 5 C s 97 -10.318872 4 C s
39 -10.056633 2 C s 126 9.914305 5 C s
244 9.852598 10 H s 112 9.029633 4 C dxy
254 -8.306024 11 H s 155 -8.202707 6 C s
Vector 176 Occ=0.000000D+00 E= 2.702031D+00
MO Center= -5.9D-01, -1.1D-01, 4.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.157750 6 C dxy 10 -7.462046 1 O s
274 7.347237 13 H s 199 6.782395 7 C dxy
126 -6.183234 5 C s 264 -5.862919 12 H s
140 5.760950 5 C dxx 155 5.291082 6 C s
172 -4.138062 6 C dyy 188 3.783898 7 C s
Vector 177 Occ=0.000000D+00 E= 2.798337D+00
MO Center= 5.4D-01, 3.9D-01, -6.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.901373 2 C s 126 -0.847848 5 C s
155 0.793542 6 C s 199 0.771303 7 C dxy
97 0.744402 4 C s 170 0.740444 6 C dxy
188 -0.723521 7 C s 130 0.712604 5 C s
68 -0.700371 3 C s 67 0.631508 3 C pz
Vector 178 Occ=0.000000D+00 E= 2.813782D+00
MO Center= -9.3D-01, -1.1D+00, 6.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.472031 6 C s 43 7.287356 2 C s
188 -6.932602 7 C s 159 -5.555053 6 C s
199 5.056656 7 C dxy 213 -4.948282 8 O s
126 -4.555917 5 C s 68 -4.396439 3 C s
170 4.295048 6 C dxy 40 3.909101 2 C px
Vector 179 Occ=0.000000D+00 E= 2.836725D+00
MO Center= -8.1D-01, -1.4D+00, 6.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.400010 8 O s 186 6.448925 7 C py
10 -5.336001 1 O s 39 -5.263796 2 C s
215 4.661097 8 O py 180 -4.343025 7 C s
40 -4.245428 2 C px 201 -4.252009 7 C dyy
185 3.956888 7 C px 72 3.626546 3 C s
Vector 180 Occ=0.000000D+00 E= 2.944847D+00
MO Center= -1.4D+00, 1.1D-01, 7.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.380780 6 C s 101 5.831534 4 C s
188 5.712117 7 C s 189 4.424805 7 C px
54 -2.973962 2 C dxy 68 2.762990 3 C s
201 -2.593655 7 C dyy 44 -2.526442 2 C px
130 -2.499177 5 C s 213 2.430415 8 O s
Vector 181 Occ=0.000000D+00 E= 2.976472D+00
MO Center= 1.0D+00, 6.7D-01, -9.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.560342 7 C s 68 1.417033 3 C s
101 1.385735 4 C s 125 1.197532 5 C pz
159 -1.068494 6 C s 67 -1.013539 3 C pz
155 -0.972980 6 C s 97 -0.961904 4 C s
189 0.910315 7 C px 121 -0.889429 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990737D+00
MO Center= 1.2D+00, 8.0D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.973094 5 C s 213 -2.111470 8 O s
188 -2.029970 7 C s 254 2.035272 11 H s
264 1.858862 12 H s 184 1.608548 7 C s
274 1.389409 13 H s 244 1.256704 10 H s
40 -1.215288 2 C px 10 -1.172569 1 O s
Vector 183 Occ=0.000000D+00 E= 2.992698D+00
MO Center= 1.2D+00, 9.3D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.068243 4 C s 130 2.913147 5 C s
254 2.531727 11 H s 264 2.437714 12 H s
184 2.262000 7 C s 244 2.217566 10 H s
40 -2.070739 2 C px 213 -2.001560 8 O s
10 -1.964186 1 O s 68 1.754795 3 C s
Vector 184 Occ=0.000000D+00 E= 3.014870D+00
MO Center= 7.5D-02, -2.0D-02, -1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.246203 2 C pz 154 -0.982944 6 C pz
34 -0.884622 2 C pz 150 0.733897 6 C pz
67 -0.533442 3 C pz 200 0.464852 7 C dxz
183 0.444762 7 C pz 84 0.429665 3 C dxz
86 0.409005 3 C dyz 42 -0.394721 2 C pz
Vector 185 Occ=0.000000D+00 E= 3.069789D+00
MO Center= -1.5D-01, -4.1D-01, 5.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.458086 7 C pz 179 -0.997312 7 C pz
68 0.904986 3 C s 101 0.736820 4 C s
188 0.686324 7 C s 187 -0.663486 7 C pz
57 0.655832 2 C dyz 67 -0.656052 3 C pz
231 -0.652104 8 O dyz 38 -0.618819 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.134175D+00
MO Center= 1.1D+00, 4.7D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.909467 2 C s 186 -3.885638 7 C py
264 3.715888 12 H s 184 -3.456551 7 C s
244 -3.302299 10 H s 127 -3.094380 5 C px
130 2.906556 5 C s 274 2.882701 13 H s
254 -2.824086 11 H s 40 2.688705 2 C px
Vector 187 Occ=0.000000D+00 E= 3.164551D+00
MO Center= 2.7D-01, 2.5D-01, -3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.544775 2 C s 159 -6.800218 6 C s
189 4.238229 7 C px 160 3.561022 6 C px
155 2.778253 6 C s 190 -2.553746 7 C py
101 -2.079899 4 C s 186 -1.940222 7 C py
45 -1.808177 2 C py 274 1.796947 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201182D+00
MO Center= 1.1D+00, 4.9D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.983994 6 C s 68 5.697976 3 C s
70 -3.841368 3 C py 244 3.806063 10 H s
274 3.763379 13 H s 157 3.650713 6 C py
39 -3.075353 2 C s 126 -2.902823 5 C s
127 2.903554 5 C px 254 -2.769217 11 H s
Vector 189 Occ=0.000000D+00 E= 3.256775D+00
MO Center= 5.3D-01, 4.0D-01, -5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.151454 2 C s 138 -0.814125 5 C dyz
51 -0.769183 2 C dyz 39 0.665285 2 C s
165 0.646960 6 C dxz 78 0.634900 3 C dxz
194 -0.627481 7 C dxz 107 -0.607814 4 C dxz
80 0.574235 3 C dyz 57 0.554169 2 C dyz
Vector 190 Occ=0.000000D+00 E= 3.268343D+00
MO Center= 6.6D-01, 3.6D-01, -7.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.745106 5 C dxz 183 0.693594 7 C pz
167 -0.655045 6 C dyz 68 -0.633190 3 C s
49 -0.595423 2 C dxz 109 0.596264 4 C dyz
84 0.542909 3 C dxz 107 0.528939 4 C dxz
80 0.511252 3 C dyz 78 -0.508197 3 C dxz
Vector 191 Occ=0.000000D+00 E= 3.298655D+00
MO Center= 6.6D-01, 3.5D-01, -7.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928799 5 C pz 154 0.888629 6 C pz
67 -0.875881 3 C pz 38 0.866480 2 C pz
96 0.851393 4 C pz 115 -0.785793 4 C dyz
202 -0.751294 7 C dyz 173 0.737560 6 C dyz
142 0.710092 5 C dxz 55 0.705336 2 C dxz
Vector 192 Occ=0.000000D+00 E= 3.329152D+00
MO Center= -4.0D-01, 5.5D-02, 2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.930914 1 O s 43 5.333899 2 C s
159 -4.793619 6 C s 213 4.114544 8 O s
14 -2.959422 1 O s 68 -2.571088 3 C s
189 1.813497 7 C px 27 -1.742248 1 O dyy
45 -1.676975 2 C py 29 -1.630663 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.407427D+00
MO Center= 4.8D-01, 2.6D-01, -5.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.315026 1 O s 97 -2.304412 4 C s
159 -2.233276 6 C s 43 1.754090 2 C s
155 -1.601740 6 C s 101 1.553295 4 C s
184 -1.532904 7 C s 213 1.340343 8 O s
72 1.172707 3 C s 132 -1.116879 5 C py
Vector 194 Occ=0.000000D+00 E= 3.425528D+00
MO Center= 2.1D-01, 1.2D-01, -3.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.885968 8 O s 10 4.616403 1 O s
43 4.305016 2 C s 126 3.725415 5 C s
159 -2.732802 6 C s 157 -2.232871 6 C py
14 -2.171264 1 O s 186 2.093658 7 C py
39 -1.934669 2 C s 189 1.907751 7 C px
Vector 195 Occ=0.000000D+00 E= 3.479698D+00
MO Center= 6.5D-01, 1.4D-01, -6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.192696 7 C s 43 3.589886 2 C s
68 -3.565506 3 C s 213 3.484345 8 O s
186 2.394916 7 C py 160 2.157345 6 C px
70 2.008865 3 C py 157 -1.771604 6 C py
155 -1.757314 6 C s 131 -1.569472 5 C px
Vector 196 Occ=0.000000D+00 E= 3.481774D+00
MO Center= 7.3D-01, 4.9D-01, -8.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.964194 2 C s 68 -3.647766 3 C s
39 2.657110 2 C s 155 2.407494 6 C s
10 2.163280 1 O s 188 -2.139725 7 C s
213 -2.101996 8 O s 97 2.079751 4 C s
126 -2.067064 5 C s 40 1.894649 2 C px
Vector 197 Occ=0.000000D+00 E= 3.491520D+00
MO Center= -2.8D-02, -3.9D-01, 7.6D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.180885 8 O s 155 10.799869 6 C s
68 -9.327840 3 C s 39 9.222570 2 C s
126 -8.664713 5 C s 43 8.071596 2 C s
188 -7.869370 7 C s 186 -6.662327 7 C py
184 -6.312045 7 C s 40 5.364845 2 C px
Vector 198 Occ=0.000000D+00 E= 3.492225D+00
MO Center= 7.3D-01, 5.2D-01, -8.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.829307 8 O s 155 1.804329 6 C s
126 -1.637639 5 C s 39 1.348103 2 C s
186 -1.133416 7 C py 157 1.052688 6 C py
184 -0.927480 7 C s 115 -0.863052 4 C dyz
138 -0.863789 5 C dyz 109 0.837764 4 C dyz
Vector 199 Occ=0.000000D+00 E= 3.504703D+00
MO Center= 3.0D-01, 2.1D-01, -4.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.530847 1 O s 43 7.126339 2 C s
184 -6.848441 7 C s 97 6.788717 4 C s
68 -5.600277 3 C s 40 5.128274 2 C px
155 5.129761 6 C s 213 -5.127364 8 O s
159 -4.272637 6 C s 185 -3.673675 7 C px
Vector 200 Occ=0.000000D+00 E= 3.535689D+00
MO Center= 3.6D-01, -1.5D-01, -4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.507246 2 C s 126 -1.329436 5 C s
213 -1.182845 8 O s 165 -0.964609 6 C dxz
186 -0.825606 7 C py 196 0.807373 7 C dyz
51 -0.777366 2 C dyz 57 0.777596 2 C dyz
171 0.697461 6 C dxz 194 0.629222 7 C dxz
Vector 201 Occ=0.000000D+00 E= 3.562626D+00
MO Center= 6.3D-01, 6.3D-01, -7.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.488051 2 C s 213 -5.276617 8 O s
186 -4.563417 7 C py 40 4.484627 2 C px
184 -4.439180 7 C s 126 -4.349673 5 C s
43 4.059129 2 C s 10 4.007451 1 O s
70 3.287365 3 C py 97 2.940248 4 C s
Vector 202 Occ=0.000000D+00 E= 3.565771D+00
MO Center= 5.3D-01, 4.1D-01, -6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.146996 4 C s 39 -4.631059 2 C s
97 -4.318595 4 C s 126 4.137926 5 C s
10 -3.532782 1 O s 159 -3.516052 6 C s
155 2.471520 6 C s 14 2.375390 1 O s
132 -2.114336 5 C py 43 -2.001049 2 C s
Vector 203 Occ=0.000000D+00 E= 3.575133D+00
MO Center= 4.5D-01, 6.3D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.116851 3 C s 103 3.670162 4 C py
130 3.343195 5 C s 39 -3.204517 2 C s
70 -3.051423 3 C py 159 2.724769 6 C s
99 2.709622 4 C py 41 -2.431619 2 C py
184 -2.442410 7 C s 101 -2.336370 4 C s
Vector 204 Occ=0.000000D+00 E= 3.576676D+00
MO Center= 3.4D-01, 2.4D-01, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.879679 3 C s 101 -2.602492 4 C s
103 2.385237 4 C py 130 2.378970 5 C s
159 2.245139 6 C s 184 -1.720976 7 C s
155 -1.592679 6 C s 41 -1.519650 2 C py
70 -1.493516 3 C py 274 1.474310 13 H s
Vector 205 Occ=0.000000D+00 E= 3.590842D+00
MO Center= 1.1D+00, -7.2D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.715192 2 C s 155 -5.663381 6 C s
159 -5.391032 6 C s 160 4.462818 6 C px
130 4.433500 5 C s 72 -4.187823 3 C s
126 3.759481 5 C s 131 -3.762359 5 C px
157 -3.641546 6 C py 213 3.569640 8 O s
Vector 206 Occ=0.000000D+00 E= 3.674644D+00
MO Center= 5.1D-01, 2.9D-01, -5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.378334 8 O s 186 -4.352001 7 C py
40 4.290227 2 C px 72 4.254647 3 C s
68 -3.736055 3 C s 188 -3.546726 7 C s
132 -3.413099 5 C py 39 3.292093 2 C s
102 2.752421 4 C px 185 -2.742714 7 C px
Vector 207 Occ=0.000000D+00 E= 3.682858D+00
MO Center= 6.2D-01, 1.8D-01, -6.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.291339 6 C s 43 -4.905120 2 C s
130 -2.955950 5 C s 45 2.501242 2 C py
40 -2.444544 2 C px 101 -2.420659 4 C s
127 2.303535 5 C px 72 2.182181 3 C s
97 2.172673 4 C s 68 -2.135966 3 C s
Vector 208 Occ=0.000000D+00 E= 3.709803D+00
MO Center= 1.9D-01, 3.3D-01, -3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.591186 4 C s 126 -1.804611 5 C s
184 -1.773145 7 C s 68 -1.716121 3 C s
159 1.612123 6 C s 155 1.502108 6 C s
72 1.476014 3 C s 101 -1.323380 4 C s
202 -1.282110 7 C dyz 196 1.208643 7 C dyz
Vector 209 Occ=0.000000D+00 E= 3.726083D+00
MO Center= 6.5D-01, -8.0D-02, -6.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.253944 7 C dxz 194 1.151521 7 C dxz
138 -0.789322 5 C dyz 171 -0.758230 6 C dxz
158 0.698285 6 C pz 144 0.683025 5 C dyz
109 -0.671910 4 C dyz 115 0.672369 4 C dyz
86 -0.658134 3 C dyz 159 -0.645005 6 C s
Vector 210 Occ=0.000000D+00 E= 3.740114D+00
MO Center= 8.3D-01, 3.6D-01, -9.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.179459 2 C dxz 49 -0.954509 2 C dxz
142 -0.934527 5 C dxz 173 -0.904505 6 C dyz
129 0.861071 5 C pz 136 0.823171 5 C dxz
167 0.813032 6 C dyz 184 0.787513 7 C s
115 0.770308 4 C dyz 109 -0.705530 4 C dyz
Vector 211 Occ=0.000000D+00 E= 3.747068D+00
MO Center= -2.0D-01, -1.2D-01, 1.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.216698 7 C s 97 -7.436204 4 C s
101 5.410641 4 C s 126 5.350417 5 C s
155 -5.313748 6 C s 68 4.489938 3 C s
274 -4.307821 13 H s 130 4.037532 5 C s
72 -4.007705 3 C s 159 -3.933401 6 C s
Vector 212 Occ=0.000000D+00 E= 3.756484D+00
MO Center= 5.3D-01, 2.9D-01, -7.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.615983 2 C s 68 -3.022279 3 C s
97 2.833666 4 C s 184 -2.081527 7 C s
186 -1.982565 7 C py 244 -1.897315 10 H s
264 -1.791536 12 H s 64 1.474230 3 C s
10 -1.449314 1 O s 72 1.367658 3 C s
Vector 213 Occ=0.000000D+00 E= 3.764659D+00
MO Center= 4.2D-01, 3.3D-01, -3.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.257528 7 C s 39 -1.982099 2 C s
68 1.834295 3 C s 97 -1.826195 4 C s
130 1.412461 5 C s 72 -1.376988 3 C s
10 1.258516 1 O s 186 1.263052 7 C py
159 -1.249301 6 C s 101 1.222938 4 C s
Vector 214 Occ=0.000000D+00 E= 3.807058D+00
MO Center= 4.6D-01, 4.8D-01, -5.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.070788 5 C s 97 14.721696 4 C s
155 10.314759 6 C s 68 -8.686915 3 C s
184 -6.449842 7 C s 99 -6.258212 4 C py
127 6.185606 5 C px 39 5.588706 2 C s
157 4.545308 6 C py 69 -4.262189 3 C px
Vector 215 Occ=0.000000D+00 E= 3.864738D+00
MO Center= 5.7D-01, -6.7D-02, -6.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.700933 6 C s 184 -6.585625 7 C s
185 -4.374099 7 C px 39 4.284004 2 C s
254 3.595231 11 H s 130 -3.390616 5 C s
156 -3.224223 6 C px 244 -3.062652 10 H s
114 -2.885792 4 C dyy 126 -2.782071 5 C s
Vector 216 Occ=0.000000D+00 E= 3.867756D+00
MO Center= 5.7D-01, 2.9D-01, -6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.732524 2 C dxz 202 -1.681186 7 C dyz
142 1.641809 5 C dxz 173 1.475132 6 C dyz
86 1.445046 3 C dyz 115 -1.432252 4 C dyz
71 -1.047228 3 C pz 129 -1.016446 5 C pz
100 0.983091 4 C pz 42 0.961705 2 C pz
Vector 217 Occ=0.000000D+00 E= 3.883672D+00
MO Center= 7.2D-01, 5.3D-01, -7.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.086018 3 C s 39 -5.014999 2 C s
97 -4.721529 4 C s 130 4.306821 5 C s
188 -3.959437 7 C s 122 -3.283609 5 C s
98 3.203273 4 C px 41 -2.913168 2 C py
156 2.834851 6 C px 264 2.569514 12 H s
Vector 218 Occ=0.000000D+00 E= 3.897169D+00
MO Center= -8.5D-02, 5.7D-01, -4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.497223 2 C s 68 -3.848227 3 C s
126 -3.859738 5 C s 97 3.673319 4 C s
184 -3.327576 7 C s 155 2.971147 6 C s
40 2.468537 2 C px 186 -2.448229 7 C py
99 -2.038919 4 C py 70 2.023920 3 C py
Vector 219 Occ=0.000000D+00 E= 3.915879D+00
MO Center= 3.3D-01, 4.9D-01, -4.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.941307 3 C s 39 8.349922 2 C s
126 -7.766297 5 C s 155 7.538438 6 C s
97 7.397184 4 C s 184 -7.063063 7 C s
70 5.082665 3 C py 40 4.254694 2 C px
127 4.242937 5 C px 93 -3.990882 4 C s
Vector 220 Occ=0.000000D+00 E= 3.924490D+00
MO Center= 3.7D-01, 3.0D-01, -4.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.775162 7 C s 39 6.226750 2 C s
186 -4.524482 7 C py 68 -3.754205 3 C s
72 -3.706654 3 C s 40 3.411559 2 C px
132 3.344107 5 C py 160 3.291205 6 C px
112 -3.254280 4 C dxy 184 -3.123950 7 C s
Vector 221 Occ=0.000000D+00 E= 3.971270D+00
MO Center= -1.5D+00, 7.7D-01, 7.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.432383 2 C s 184 -2.180290 7 C s
155 2.021092 6 C s 68 -1.962803 3 C s
57 1.611338 2 C dyz 97 1.546182 4 C s
40 1.444053 2 C px 126 -1.440179 5 C s
101 1.368166 4 C s 186 -1.344630 7 C py
Vector 222 Occ=0.000000D+00 E= 4.027196D+00
MO Center= 6.1D-01, 3.4D-01, -7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.444696 7 C s 39 16.905049 2 C s
68 -13.194691 3 C s 97 13.057981 4 C s
155 12.997238 6 C s 126 -12.079652 5 C s
112 8.455047 4 C dxy 186 -7.570077 7 C py
40 7.434854 2 C px 170 -6.992902 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.058506D+00
MO Center= 5.0D-01, 3.0D-01, -5.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.302816 7 C s 72 5.111275 3 C s
132 -4.374448 5 C py 159 -4.135821 6 C s
54 -3.829112 2 C dxy 102 3.532643 4 C px
141 -3.280779 5 C dxy 43 2.978109 2 C s
128 2.711315 5 C py 185 2.687851 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097775D+00
MO Center= 1.2D+00, 1.3D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.662105 10 H pz 269 0.614322 12 H pz
259 0.606044 11 H pz 252 -0.538817 10 H pz
80 -0.473542 3 C dyz 272 -0.472170 12 H pz
86 0.459331 3 C dyz 262 -0.451922 11 H pz
130 0.429085 5 C s 136 -0.428284 5 C dxz
Vector 225 Occ=0.000000D+00 E= 4.138835D+00
MO Center= 9.1D-01, 1.2D+00, -9.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.813504 10 H pz 252 -0.721934 10 H pz
269 -0.702657 12 H pz 142 -0.694338 5 C dxz
136 0.674253 5 C dxz 86 0.620461 3 C dyz
272 0.618758 12 H pz 80 -0.577631 3 C dyz
130 0.499263 5 C s 78 0.425928 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163480D+00
MO Center= 1.5D+00, 9.8D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.856972 11 H pz 115 0.802078 4 C dyz
262 -0.797055 11 H pz 109 -0.715380 4 C dyz
279 -0.635270 13 H pz 173 0.585717 6 C dyz
167 -0.576212 6 C dyz 282 0.562512 13 H pz
86 -0.398901 3 C dyz 100 0.351924 4 C pz
Vector 227 Occ=0.000000D+00 E= 4.182135D+00
MO Center= -5.0D-01, 4.6D-01, 2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.328337 2 C s 68 6.462107 3 C s
130 5.953144 5 C s 155 -5.521484 6 C s
97 -4.932474 4 C s 126 4.836730 5 C s
39 -4.043876 2 C s 188 -3.545542 7 C s
101 -3.442909 4 C s 159 -3.127077 6 C s
Vector 228 Occ=0.000000D+00 E= 4.190271D+00
MO Center= 1.8D+00, -2.5D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.496105 2 C s 68 1.345411 3 C s
130 1.278259 5 C s 155 -1.195336 6 C s
97 -1.066752 4 C s 126 0.992304 5 C s
39 -0.940199 2 C s 279 0.822795 13 H pz
184 0.816647 7 C s 188 -0.773356 7 C s
Vector 229 Occ=0.000000D+00 E= 4.212642D+00
MO Center= 1.4D-01, 2.0D-01, -3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.793909 2 C s 126 -11.328133 5 C s
68 -10.441636 3 C s 155 10.120815 6 C s
184 -9.049335 7 C s 97 8.905325 4 C s
159 -5.326547 6 C s 70 4.427639 3 C py
43 4.332758 2 C s 122 4.082792 5 C s
Vector 230 Occ=0.000000D+00 E= 4.248951D+00
MO Center= 2.8D-01, 8.0D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.802125 4 C s 184 -5.167780 7 C s
68 -4.982747 3 C s 254 4.932854 11 H s
93 -4.123792 4 C s 112 -3.841586 4 C dxy
114 -3.748455 4 C dyy 39 3.448563 2 C s
43 3.220200 2 C s 101 -3.105562 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266145D+00
MO Center= 7.5D-01, 4.7D-01, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.356312 4 C s 126 -4.310878 5 C s
264 -3.813564 12 H s 140 3.568794 5 C dxx
254 3.163019 11 H s 114 -3.010080 4 C dyy
122 2.729029 5 C s 244 2.654484 10 H s
274 -2.445816 13 H s 184 -2.300754 7 C s
Vector 232 Occ=0.000000D+00 E= 4.287225D+00
MO Center= 6.6D-01, 4.6D-01, -8.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.851019 6 C s 126 8.433366 5 C s
184 7.170333 7 C s 274 -5.348304 13 H s
39 -5.187504 2 C s 188 4.872568 7 C s
97 -4.771341 4 C s 151 4.481933 6 C s
140 -4.458655 5 C dxx 264 4.337010 12 H s
Vector 233 Occ=0.000000D+00 E= 4.327845D+00
MO Center= 3.2D-01, 1.8D-01, -4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.059263 4 C s 68 -4.576276 3 C s
184 -3.813860 7 C s 170 -3.677642 6 C dxy
159 3.425048 6 C s 101 -2.953783 4 C s
126 -2.895006 5 C s 39 2.769434 2 C s
155 2.766861 6 C s 199 -2.594312 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.375559D+00
MO Center= 9.0D-01, 7.1D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.058288 4 C s 68 -7.281839 3 C s
43 5.159114 2 C s 101 -5.096003 4 C s
64 4.197874 3 C s 155 4.161616 6 C s
184 -4.116007 7 C s 126 -4.051280 5 C s
93 -3.942839 4 C s 82 3.439485 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.405435D+00
MO Center= -1.8D-01, 6.4D-01, -2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.192161 3 C s 126 7.786125 5 C s
155 -5.583359 6 C s 39 -5.493535 2 C s
97 -5.057535 4 C s 130 -3.589734 5 C s
93 3.063120 4 C s 41 -2.975647 2 C py
122 -2.779878 5 C s 188 2.569655 7 C s
Vector 236 Occ=0.000000D+00 E= 4.426916D+00
MO Center= 1.5D+00, 9.3D-01, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.576351 4 C s 128 -4.537900 5 C py
126 -4.378226 5 C s 72 -4.118131 3 C s
99 -4.082732 4 C py 143 2.995344 5 C dyy
93 -2.790355 4 C s 111 -2.750441 4 C dxx
102 -2.623124 4 C px 132 2.536217 5 C py
Vector 237 Occ=0.000000D+00 E= 4.432190D+00
MO Center= -7.8D-01, 1.1D+00, 2.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.686967 3 C s 101 -4.324512 4 C s
39 -3.629985 2 C s 40 -3.370431 2 C px
69 2.907195 3 C px 10 -2.719656 1 O s
98 2.573607 4 C px 170 -2.396128 6 C dxy
184 2.383769 7 C s 43 2.280445 2 C s
Vector 238 Occ=0.000000D+00 E= 4.508872D+00
MO Center= 4.8D-01, 4.5D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.661168 2 C s 159 -7.293775 6 C s
155 5.760989 6 C s 188 -5.666466 7 C s
39 -5.365823 2 C s 126 -4.898583 5 C s
41 -4.663807 2 C py 128 4.681465 5 C py
130 4.634684 5 C s 69 -4.543120 3 C px
Vector 239 Occ=0.000000D+00 E= 4.536495D+00
MO Center= 7.6D-01, 7.2D-02, -8.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.341009 3 C s 130 -4.789815 5 C s
41 -4.397972 2 C py 274 4.353136 13 H s
128 4.218972 5 C py 83 4.066823 3 C dxy
185 4.061954 7 C px 98 -3.915705 4 C px
264 -3.928997 12 H s 73 3.725296 3 C px
Vector 240 Occ=0.000000D+00 E= 4.578851D+00
MO Center= 4.6D-01, 6.3D-02, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.010290 11 H s 112 -5.223565 4 C dxy
114 -5.151231 4 C dyy 264 -4.190818 12 H s
244 -4.163444 10 H s 140 4.106076 5 C dxx
184 -3.992816 7 C s 83 -3.951795 3 C dxy
85 3.380546 3 C dyy 159 -3.193435 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730570D+00
MO Center= 3.3D-01, 2.4D-01, -4.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.564403 7 C s 39 7.496232 2 C s
56 -7.116121 2 C dyy 122 6.282176 5 C s
93 -6.177529 4 C s 199 -6.093480 7 C dxy
64 5.873042 3 C s 151 -5.599437 6 C s
126 -5.550873 5 C s 143 5.463219 5 C dyy
Vector 242 Occ=0.000000D+00 E= 4.839065D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.856300 4 C s 126 2.653089 5 C s
244 2.544144 10 H s 159 2.455694 6 C s
264 -2.373660 12 H s 188 -2.156337 7 C s
83 2.122879 3 C dxy 160 -1.980401 6 C px
68 -1.942637 3 C s 189 -1.880662 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881427D+00
MO Center= 4.1D-01, 7.8D-01, -4.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.599520 3 C s 188 -4.662852 7 C s
155 -4.471941 6 C s 43 4.285316 2 C s
130 4.126200 5 C s 170 3.635484 6 C dxy
83 -3.228196 3 C dxy 101 -2.488620 4 C s
40 -2.471867 2 C px 274 2.252110 13 H s
Vector 244 Occ=0.000000D+00 E= 5.072063D+00
MO Center= 9.1D-01, -1.7D-01, -9.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.945796 6 C dxy 39 -2.168676 2 C s
274 2.009006 13 H s 264 -1.963201 12 H s
35 1.749347 2 C s 199 1.705185 7 C dxy
130 -1.692318 5 C s 254 -1.686709 11 H s
101 -1.653989 4 C s 85 -1.578510 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.189849D+00
MO Center= -2.1D+00, 9.0D-02, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.501490 1 O pz 5 -1.208267 1 O pz
188 -1.152336 7 C s 13 -1.057549 1 O pz
43 1.058965 2 C s 72 0.822720 3 C s
46 -0.779504 2 C pz 102 0.571222 4 C px
17 0.547112 1 O pz 101 -0.513805 4 C s
Vector 246 Occ=0.000000D+00 E= 5.233528D+00
MO Center= 5.0D-01, 5.3D-01, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.449261 2 C s 159 -4.908444 6 C s
189 2.065822 7 C px 37 -1.900256 2 C py
54 -1.831918 2 C dxy 66 -1.615812 3 C py
190 -1.380745 7 C py 199 1.315589 7 C dxy
131 -1.305833 5 C px 95 -1.241964 4 C py
Vector 247 Occ=0.000000D+00 E= 5.255567D+00
MO Center= 9.5D-01, 1.0D+00, -9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.149502 5 C s 73 -1.683857 3 C px
161 -1.645784 6 C py 131 -1.467756 5 C px
65 1.432141 3 C px 83 -1.433891 3 C dxy
94 1.365398 4 C px 112 -1.319701 4 C dxy
74 1.311799 3 C py 159 -1.313435 6 C s
Vector 248 Occ=0.000000D+00 E= 5.315245D+00
MO Center= -8.5D-01, -1.9D+00, 7.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.538379 8 O pz 191 -1.344888 7 C pz
208 -1.228649 8 O pz 46 1.081787 2 C pz
216 -1.056969 8 O pz 220 0.707967 8 O pz
162 0.690445 6 C pz 75 -0.554303 3 C pz
9 -0.437819 1 O pz 187 0.412054 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.366260D+00
MO Center= 1.2D+00, 6.2D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.209287 2 C s 114 -3.868049 4 C dyy
159 -3.660021 6 C s 140 3.403525 5 C dxx
254 2.950149 11 H s 83 -2.603409 3 C dxy
170 2.554997 6 C dxy 85 2.527879 3 C dyy
264 -2.406871 12 H s 93 -2.259234 4 C s
Vector 250 Occ=0.000000D+00 E= 5.382450D+00
MO Center= 1.2D+00, 1.1D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -3.989205 5 C dxx 112 3.764578 4 C dxy
264 3.252830 12 H s 254 -2.909187 11 H s
172 2.853125 6 C dyy 43 2.598305 2 C s
159 -2.497367 6 C s 122 -2.132505 5 C s
141 -2.081669 5 C dxy 151 2.035679 6 C s
Vector 251 Occ=0.000000D+00 E= 5.642667D+00
MO Center= -5.1D-01, -1.5D+00, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.925764 7 C s 43 4.150597 2 C s
185 -3.917882 7 C px 159 -3.731528 6 C s
189 3.724333 7 C px 41 3.559898 2 C py
160 3.483771 6 C px 72 -3.451222 3 C s
156 -3.276313 6 C px 155 2.338196 6 C s
Vector 252 Occ=0.000000D+00 E= 5.908074D+00
MO Center= -1.9D+00, 3.1D-01, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.867374 7 C s 186 3.082558 7 C py
40 -2.949831 2 C px 155 -2.715525 6 C s
68 2.635695 3 C s 188 -2.637091 7 C s
39 -2.411497 2 C s 83 -2.382951 3 C dxy
43 2.232145 2 C s 130 2.143103 5 C s
Vector 253 Occ=0.000000D+00 E= 6.271288D+00
MO Center= -1.9D+00, 1.4D-01, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.070539 3 C dxy 72 2.004894 3 C s
188 -1.913127 7 C s 68 -1.864434 3 C s
56 -1.812046 2 C dyy 159 1.809054 6 C s
101 -1.571977 4 C s 7 -1.460674 1 O px
97 1.371802 4 C s 8 1.352310 1 O py
Vector 254 Occ=0.000000D+00 E= 6.536631D+00
MO Center= -7.7D-01, -1.5D+00, 6.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.603773 3 C s 199 -4.523360 7 C dxy
39 4.239998 2 C s 101 4.028398 4 C s
155 3.909216 6 C s 43 -3.683046 2 C s
40 3.289398 2 C px 184 -3.299979 7 C s
170 -2.983686 6 C dxy 126 -2.834714 5 C s
Vector 255 Occ=0.000000D+00 E= 7.039966D+00
MO Center= -1.3D+00, -1.3D+00, 1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.360960 8 O dxz 22 1.169111 1 O dyz
225 -0.722063 8 O dyz 28 -0.693476 1 O dyz
229 -0.696066 8 O dxz 231 0.366071 8 O dyz
200 0.325412 7 C dxz 188 0.243893 7 C s
10 0.196316 1 O s 83 -0.187893 3 C dxy
Vector 256 Occ=0.000000D+00 E= 7.071726D+00
MO Center= -1.7D+00, -5.9D-01, 1.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.527776 1 O dyz 28 -0.944485 1 O dyz
223 -0.916186 8 O dxz 225 0.725992 8 O dyz
57 0.558389 2 C dyz 229 0.488960 8 O dxz
231 -0.393331 8 O dyz 20 0.373899 1 O dxz
43 0.375435 2 C s 200 -0.372435 7 C dxz
Vector 257 Occ=0.000000D+00 E= 7.096177D+00
MO Center= -2.1D+00, 5.1D-02, 1.7D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.861712 1 O dxz 26 -1.193652 1 O dxz
55 -0.575370 2 C dxz 223 0.448361 8 O dxz
43 -0.425496 2 C s 22 -0.359921 1 O dyz
225 0.321953 8 O dyz 229 -0.249868 8 O dxz
13 -0.245102 1 O pz 86 -0.239825 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.144010D+00
MO Center= -7.6D-01, -2.1D+00, 7.2D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.352578 7 C dxy 170 1.891259 6 C dxy
56 1.438142 2 C dyy 130 1.413737 5 C s
68 -1.243771 3 C s 126 -1.173432 5 C s
83 -1.148015 3 C dxy 198 -1.083401 7 C dxx
112 -1.036142 4 C dxy 226 0.944370 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.296259D+00
MO Center= -8.7D-01, -1.9D+00, 8.1D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.683338 8 O dyz 231 -1.218124 8 O dyz
223 0.936002 8 O dxz 202 -0.840530 7 C dyz
229 -0.676428 8 O dxz 55 0.545970 2 C dxz
20 -0.540940 1 O dxz 200 -0.501548 7 C dxz
216 -0.477043 8 O pz 26 0.434230 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.395653D+00
MO Center= -1.9D+00, -2.5D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.187424 1 O s 184 -1.713262 7 C s
54 1.644204 2 C dxy 12 1.583923 1 O py
188 1.501413 7 C s 234 -1.367304 9 H s
19 -1.326504 1 O dxy 39 -1.314865 2 C s
101 -1.318289 4 C s 25 1.177714 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507642D+00
MO Center= -1.8D+00, -4.0D-01, 1.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.576836 1 O s 40 2.148967 2 C px
35 -2.049998 2 C s 68 -1.974777 3 C s
11 1.792759 1 O px 53 -1.793305 2 C dxx
244 -1.558676 10 H s 130 1.467518 5 C s
85 1.443780 3 C dyy 64 1.402327 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571328D+00
MO Center= -1.2D+00, -1.3D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.554567 6 C s 54 2.487351 2 C dxy
201 1.567864 7 C dyy 43 -1.424514 2 C s
101 -1.269162 4 C s 198 -1.224778 7 C dxx
155 -1.214905 6 C s 39 1.137854 2 C s
25 1.120814 1 O dxy 19 -1.104834 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.635475D+00
MO Center= -1.7D+00, -6.3D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.679003 8 O s 184 3.770259 7 C s
155 -3.441928 6 C s 39 -3.235000 2 C s
10 -3.103982 1 O s 186 3.093841 7 C py
43 -2.460135 2 C s 101 2.362627 4 C s
126 2.154572 5 C s 234 2.036595 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721028D+00
MO Center= -1.6D+00, -8.6D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.834587 8 O s 68 6.091588 3 C s
155 -5.739820 6 C s 39 -5.542818 2 C s
184 4.840828 7 C s 40 -4.581726 2 C px
186 4.274879 7 C py 130 -3.953315 5 C s
10 -3.884128 1 O s 188 3.702499 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777800D+00
MO Center= 8.6D-01, 7.3D-01, -9.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.801489 4 C s 64 3.600067 3 C s
122 3.547164 5 C s 39 2.851220 2 C s
97 2.758964 4 C s 151 2.491929 6 C s
126 2.213987 5 C s 155 2.107951 6 C s
101 1.943109 4 C s 35 1.860399 2 C s
Vector 266 Occ=0.000000D+00 E= 8.882228D+00
MO Center= 4.6D-01, 3.7D-01, -5.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.963713 3 C s 39 3.876024 2 C s
151 -3.478874 6 C s 122 -3.272523 5 C s
35 3.233553 2 C s 126 -2.825799 5 C s
68 2.103447 3 C s 155 -1.883005 6 C s
81 -1.714737 3 C dzz 76 -1.699975 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932301D+00
MO Center= 3.0D-01, -1.9D-01, -3.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.642661 7 C s 93 -3.236057 4 C s
39 3.004365 2 C s 184 2.893759 7 C s
151 2.800761 6 C s 35 2.674113 2 C s
155 2.566355 6 C s 101 2.377116 4 C s
188 2.253728 7 C s 195 -2.083653 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.091250D+00
MO Center= 5.8D-01, 1.5D-01, -6.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.042410 7 C s 188 -5.468748 7 C s
97 5.166490 4 C s 101 -4.593546 4 C s
39 -3.638108 2 C s 180 3.455993 7 C s
43 3.272953 2 C s 93 3.276893 4 C s
130 3.139204 5 C s 155 -3.049479 6 C s
Vector 269 Occ=0.000000D+00 E= 9.133847D+00
MO Center= 4.7D-01, 3.4D-01, -5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.183965 6 C s 43 -6.014516 2 C s
68 -5.994765 3 C s 39 5.674910 2 C s
130 -5.611463 5 C s 155 -4.754682 6 C s
126 4.377257 5 C s 72 3.721159 3 C s
64 -2.905655 3 C s 45 2.806179 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231905D+00
MO Center= 6.9D-01, 3.2D-01, -7.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.800807 4 C s 126 -6.821049 5 C s
68 -6.723123 3 C s 184 -6.740182 7 C s
155 6.491304 6 C s 39 6.340202 2 C s
130 3.116981 5 C s 101 -2.865170 4 C s
188 -2.790426 7 C s 43 2.626832 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791440D+01
MO Center= -1.9D+00, -2.9D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.823792 1 O s 10 5.423309 1 O s
43 3.825494 2 C s 209 3.665505 8 O s
159 -3.103873 6 C s 213 3.011987 8 O s
18 -2.923045 1 O dxx 23 -2.931610 1 O dzz
21 -2.912937 1 O dyy 14 -2.786953 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808402D+01
MO Center= -1.1D+00, -1.6D+00, 9.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.603158 8 O s 209 6.499678 8 O s
39 -4.867661 2 C s 10 -4.426098 1 O s
184 4.259238 7 C s 155 -3.999466 6 C s
68 3.648043 3 C s 6 -3.423433 1 O s
186 3.384383 7 C py 126 3.056405 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478913D+01
MO Center= 7.6D-01, 3.5D-01, -8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.178439 2 C s 151 2.975065 6 C s
155 2.981984 6 C s 93 2.912836 4 C s
64 2.701687 3 C s 97 2.707271 4 C s
122 2.686222 5 C s 68 2.505829 3 C s
126 2.485681 5 C s 184 2.360671 7 C s
Vector 274 Occ=0.000000D+00 E= 3.595004D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.672306 4 C s 155 -5.063537 6 C s
151 -4.227308 6 C s 93 3.867791 4 C s
101 -3.819593 4 C s 188 -3.421477 7 C s
147 3.133420 6 C s 89 -2.987496 4 C s
159 2.954734 6 C s 111 -2.215828 4 C dxx
Vector 275 Occ=0.000000D+00 E= 3.599869D+01
MO Center= 2.5D-01, 8.2D-01, -2.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.573004 6 C s 68 6.174480 3 C s
184 -5.339614 7 C s 155 4.505709 6 C s
64 4.390170 3 C s 72 -4.124384 3 C s
101 3.884391 4 C s 126 -3.597803 5 C s
60 -3.465196 3 C s 97 -3.189736 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603614D+01
MO Center= 1.0D+00, -2.7D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.234541 5 C s 43 5.883090 2 C s
184 5.737199 7 C s 130 5.654909 5 C s
188 -4.426859 7 C s 122 -4.346743 5 C s
180 3.696228 7 C s 118 3.401391 5 C s
39 -3.256414 2 C s 176 -2.979733 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613819D+01
MO Center= -1.1D-01, 2.6D-01, -5.4D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.882835 2 C s 130 -5.965717 5 C s
43 -5.285754 2 C s 188 5.270204 7 C s
35 4.423816 2 C s 31 -3.591385 2 C s
155 -3.385105 6 C s 101 3.029927 4 C s
53 -2.848957 2 C dxx 97 -2.815150 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666705D+01
MO Center= 2.5D-01, 2.4D-01, -3.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.201852 2 C s 184 -4.922292 7 C s
68 -4.300619 3 C s 64 -3.187389 3 C s
35 3.150224 2 C s 155 2.971539 6 C s
151 2.819638 6 C s 180 -2.801887 7 C s
122 -2.752366 5 C s 97 2.681230 4 C s
Vector 279 Occ=0.000000D+00 E= 6.725796D+01
MO Center= -1.4D+00, -1.1D+00, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.477778 8 O s 209 3.878749 8 O s
6 3.581973 1 O s 10 3.513910 1 O s
205 -3.261722 8 O s 43 3.128782 2 C s
2 -2.854038 1 O s 159 -2.664184 6 C s
14 -2.283034 1 O s 188 2.212826 7 C s
Vector 280 Occ=0.000000D+00 E= 6.812561D+01
MO Center= -1.6D+00, -7.8D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.251388 1 O s 213 -6.260862 8 O s
39 5.551486 2 C s 184 -4.311657 7 C s
155 4.080709 6 C s 43 4.045173 2 C s
68 -4.052400 3 C s 6 3.866180 1 O s
40 3.344139 2 C px 186 -3.351738 7 C py
center of mass
--------------
x = -0.06125330 y = -0.07592156 z = -0.01440777
moments of inertia (a.u.)
------------------
601.885173019130 -100.882005089511 66.615603285156
-100.882005089511 728.524835397816 10.563364333312
66.615603285156 10.563364333312 1318.002799626169
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.290597 0.230529 0.230529 -0.170461
1 0 1 0 2.091213 0.980874 0.980874 0.129464
1 0 0 1 -0.068327 0.580278 0.580278 -1.228882
2 2 0 0 -42.661323 -221.924503 -221.924503 401.187682
2 1 1 0 -7.554452 -26.908497 -26.908497 46.262542
2 1 0 1 0.506827 18.634559 18.634559 -36.762291
2 0 2 0 -48.018650 -187.935830 -187.935830 327.853011
2 0 1 1 0.575588 2.777235 2.777235 -4.978882
2 0 0 2 -40.003658 -21.724131 -21.724131 3.444603
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.164678 0.456104 0.349415 0.000902 0.000436 -0.000050
2 C -1.547826 0.528788 0.121842 -0.001228 0.001197 -0.000415
3 C -0.270940 2.798322 0.027857 -0.001841 0.000019 0.001235
4 C 2.372367 2.900369 -0.242764 0.000388 -0.001804 -0.000672
5 C 3.684062 0.624253 -0.373760 0.000726 0.000464 0.000304
6 C 2.417158 -1.676276 -0.246764 -0.000953 -0.000079 0.000622
7 C -0.270705 -1.897714 0.010392 0.002216 -0.000796 -0.000813
8 O -1.446745 -3.975973 0.136421 -0.000283 0.001036 0.000403
9 H -4.750387 2.169326 0.234351 0.000492 -0.000821 -0.000312
10 H -1.343894 4.549756 0.154612 0.000279 -0.000216 0.000191
11 H 3.334134 4.704431 -0.337355 -0.000041 0.000519 -0.000178
12 H 5.724379 0.638828 -0.586902 -0.000222 -0.000003 -0.000119
13 H 3.451997 -3.440384 -0.361094 -0.000434 0.000048 -0.000196
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.16 |
----------------------------------------
| WALL | 0.00 | 6.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -382.25268644 -1.0D-04 0.00141 0.00040 0.02282 0.10795 693.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39054 -0.00141
2 Stretch 1 9 0.96005 -0.00091
3 Stretch 2 3 1.37892 -0.00128
4 Stretch 2 7 1.45224 0.00027
5 Stretch 3 4 1.40713 0.00067
6 Stretch 3 10 1.08898 -0.00032
7 Stretch 4 5 1.39189 -0.00036
8 Stretch 4 11 1.08302 0.00045
9 Stretch 5 6 1.39140 0.00001
10 Stretch 5 12 1.08559 -0.00021
11 Stretch 6 7 1.43365 -0.00121
12 Stretch 6 13 1.08398 -0.00025
13 Stretch 7 8 1.26540 -0.00074
14 Bend 1 2 3 121.01131 0.00016
15 Bend 1 2 7 116.26347 -0.00020
16 Bend 2 1 9 106.85149 -0.00023
17 Bend 2 3 4 121.61508 -0.00043
18 Bend 2 3 10 118.91787 0.00028
19 Bend 2 7 6 113.15914 0.00051
20 Bend 2 7 8 122.50961 -0.00076
21 Bend 3 2 7 122.72377 0.00004
22 Bend 3 4 5 117.87796 0.00022
23 Bend 3 4 11 120.37635 -0.00025
24 Bend 4 3 10 119.46583 0.00016
25 Bend 4 5 6 120.95974 -0.00035
26 Bend 4 5 12 119.67000 0.00018
27 Bend 5 4 11 121.74535 0.00003
28 Bend 5 6 7 123.65083 0.00001
29 Bend 5 6 13 120.48988 0.00018
30 Bend 6 5 12 119.36964 0.00017
31 Bend 6 7 8 124.33107 0.00024
32 Bend 7 6 13 115.85633 -0.00019
33 Torsion 1 2 3 4 -178.96734 0.00018
34 Torsion 1 2 3 10 0.62887 0.00005
35 Torsion 1 2 7 6 179.46305 -0.00005
36 Torsion 1 2 7 8 -0.68150 -0.00013
37 Torsion 2 3 4 5 -1.02458 -0.00020
38 Torsion 2 3 4 11 179.18132 -0.00015
39 Torsion 2 7 6 5 0.09189 -0.00008
40 Torsion 2 7 6 13 -179.28318 0.00004
41 Torsion 3 2 1 9 5.90137 0.00016
42 Torsion 3 2 7 6 -0.97199 -0.00007
43 Torsion 3 2 7 8 178.88347 -0.00014
44 Torsion 3 4 5 6 0.14912 0.00007
45 Torsion 3 4 5 12 179.86103 0.00001
46 Torsion 4 3 2 7 1.48785 0.00019
47 Torsion 4 5 6 7 0.29798 0.00007
48 Torsion 4 5 6 13 179.64536 -0.00006
49 Torsion 5 4 3 10 179.38137 -0.00007
50 Torsion 5 6 7 8 -179.76051 0.00000
51 Torsion 6 5 4 11 179.94024 0.00002
52 Torsion 7 2 1 9 -174.52565 0.00015
53 Torsion 7 2 3 10 -178.91594 0.00006
54 Torsion 7 6 5 12 -179.41478 0.00012
55 Torsion 8 7 6 13 0.86443 0.00012
56 Torsion 10 3 4 11 -0.41273 -0.00003
57 Torsion 11 4 5 12 -0.34786 -0.00003
58 Torsion 12 5 6 13 -0.06739 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12574E-06
Largest S eigenvalue : 6.90768E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 6.91D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 181.2
Time prior to 1st pass: 181.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2526453618 -7.19D+02 7.77D-04 5.17D-04 182.8
d= 0,ls=0.0,diis 2 -382.2527212312 -7.59D-05 6.60D-05 1.21D-05 184.4
d= 0,ls=0.0,diis 3 -382.2527208659 3.65D-07 5.14D-05 1.71D-05 186.1
d= 0,ls=0.0,diis 4 -382.2527224211 -1.56D-06 2.60D-05 2.26D-06 187.7
d= 0,ls=0.0,diis 5 -382.2527226138 -1.93D-07 1.02D-05 4.05D-07 189.4
d= 0,ls=0.0,diis 6 -382.2527226488 -3.50D-08 2.18D-06 3.14D-08 191.0
Total DFT energy = -382.252722648791
One electron energy = -1198.487135315424
Coulomb energy = 530.927211852765
Exchange-Corr. energy = -51.870292051196
Nuclear repulsion energy = 337.177492865063
Numeric. integr. density = 57.999997357962
Total iterative time = 9.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899674D+01
MO Center= -2.2D+00, 2.4D-01, 1.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552712 1 O s 2 0.463273 1 O s
10 0.038688 1 O s 43 0.029999 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887371D+01
MO Center= -7.6D-01, -2.1D+00, 7.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463345 8 O s
213 0.045549 8 O s 39 -0.025570 2 C s
Vector 3 Occ=2.000000D+00 E=-1.005323D+01
MO Center= -8.2D-01, 2.8D-01, 6.1D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.452672 2 C s
39 0.059272 2 C s 35 0.033874 2 C s
188 0.028495 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004234D+01
MO Center= -1.5D-01, -1.0D+00, 4.8D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565191 7 C s 176 0.452863 7 C s
184 0.051122 7 C s 180 0.034648 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001393D+01
MO Center= -1.4D-01, 1.5D+00, 1.1D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565035 3 C s 60 0.452623 3 C s
159 -0.045788 6 C s 68 0.042145 3 C s
64 0.038611 3 C s 155 0.027530 6 C s
101 0.026631 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000838D+01
MO Center= 1.9D+00, 3.3D-01, -2.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564625 5 C s 118 0.452360 5 C s
126 0.046864 5 C s 130 -0.043827 5 C s
43 -0.042405 2 C s 122 0.036847 5 C s
188 0.030307 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000158D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564560 4 C s 89 0.452280 4 C s
97 0.044460 4 C s 93 0.037819 4 C s
188 -0.035166 7 C s 101 -0.033555 4 C s
Vector 8 Occ=2.000000D+00 E=-9.986876D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565111 6 C s 147 0.452769 6 C s
155 0.044348 6 C s 151 0.036865 6 C s
159 -0.025230 6 C s
Vector 9 Occ=2.000000D+00 E=-8.949802D-01
MO Center= -2.0D+00, 3.8D-01, 1.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508216 1 O s 10 0.349745 1 O s
2 -0.172150 1 O s 35 0.129618 2 C s
39 0.123312 2 C s 1 -0.111599 1 O s
233 0.093482 9 H s 40 0.069882 2 C px
68 -0.067643 3 C s 36 -0.066717 2 C px
Vector 10 Occ=2.000000D+00 E=-7.907029D-01
MO Center= -5.7D-01, -1.7D+00, 4.9D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459518 8 O s 213 0.358199 8 O s
180 0.208568 7 C s 184 0.168405 7 C s
205 -0.159244 8 O s 204 -0.103253 8 O s
176 -0.097330 7 C s 39 -0.092289 2 C s
211 0.090639 8 O py 151 0.084830 6 C s
Vector 11 Occ=2.000000D+00 E=-6.676711D-01
MO Center= 6.9D-01, 6.0D-01, -7.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248601 4 C s 64 0.245006 3 C s
122 0.238366 5 C s 151 0.168777 6 C s
35 0.157057 2 C s 209 -0.108068 8 O s
213 -0.097849 8 O s 97 0.096896 4 C s
89 -0.093840 4 C s 60 -0.089929 3 C s
Vector 12 Occ=2.000000D+00 E=-5.706354D-01
MO Center= 6.0D-01, 4.0D-01, -6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268829 3 C s 122 -0.263320 5 C s
151 -0.238822 6 C s 35 0.210283 2 C s
155 -0.108954 6 C s 68 0.107735 3 C s
60 -0.102053 3 C s 6 -0.101544 1 O s
118 0.097103 5 C s 126 -0.095683 5 C s
Vector 13 Occ=2.000000D+00 E=-5.431891D-01
MO Center= 3.8D-01, 2.8D-01, -4.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272082 4 C s 35 -0.218954 2 C s
180 -0.218887 7 C s 151 -0.180180 6 C s
209 0.161589 8 O s 213 0.145322 8 O s
39 -0.110169 2 C s 155 -0.109827 6 C s
89 -0.100781 4 C s 97 0.097003 4 C s
Vector 14 Occ=2.000000D+00 E=-4.538259D-01
MO Center= -3.1D-01, 3.1D-01, 1.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.208512 2 C s 151 0.194292 6 C s
64 0.187672 3 C s 68 0.157079 3 C s
35 -0.155748 2 C s 189 0.154435 7 C px
188 0.151488 7 C s 7 -0.140373 1 O px
159 -0.137573 6 C s 8 0.129994 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160041D-01
MO Center= 5.5D-01, 3.6D-01, -6.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226411 7 C s 93 0.202504 4 C s
122 -0.194949 5 C s 65 0.125124 3 C px
152 -0.123992 6 C px 37 -0.122277 2 C py
209 -0.121942 8 O s 213 -0.104704 8 O s
264 -0.104481 12 H s 35 -0.102186 2 C s
Vector 16 Occ=2.000000D+00 E=-3.716870D-01
MO Center= -2.3D-01, 4.8D-01, 1.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.162187 1 O px 36 -0.149899 2 C px
151 0.146575 6 C s 8 -0.143974 1 O py
66 0.132260 3 C py 130 0.130748 5 C s
234 -0.124868 9 H s 11 0.119177 1 O px
95 0.115441 4 C py 274 0.112864 13 H s
Vector 17 Occ=2.000000D+00 E=-3.202002D-01
MO Center= 8.1D-01, 6.9D-01, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157475 4 C px 123 0.149537 5 C px
180 0.139031 7 C s 65 -0.134673 3 C px
254 0.129155 11 H s 188 0.122975 7 C s
8 0.119044 1 O py 264 0.118352 12 H s
90 0.112929 4 C px 119 0.107893 5 C px
Vector 18 Occ=2.000000D+00 E=-3.007581D-01
MO Center= 7.6D-03, 3.6D-01, -1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160578 2 C py 66 -0.146866 3 C py
7 0.144862 1 O px 11 0.115130 1 O px
180 -0.114346 7 C s 181 0.114616 7 C px
93 0.112795 4 C s 33 0.111487 2 C py
244 -0.106841 10 H s 62 -0.104349 3 C py
Vector 19 Occ=2.000000D+00 E=-2.641793D-01
MO Center= 5.3D-01, 3.8D-01, -6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.148595 6 C px 66 0.144844 3 C py
244 0.140348 10 H s 35 -0.130911 2 C s
95 -0.122501 4 C py 274 -0.115800 13 H s
130 0.112329 5 C s 243 0.110525 10 H s
36 -0.105865 2 C px 180 0.106229 7 C s
Vector 20 Occ=2.000000D+00 E=-2.466436D-01
MO Center= -8.3D-01, 1.6D-01, 9.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.245797 1 O pz 13 0.211291 1 O pz
38 0.170045 2 C pz 5 0.168158 1 O pz
34 0.109872 2 C pz 183 0.109673 7 C pz
10 0.101961 1 O s 42 0.094873 2 C pz
67 0.094405 3 C pz 8 -0.080210 1 O py
Vector 21 Occ=2.000000D+00 E=-2.424029D-01
MO Center= 1.7D-01, 2.1D-01, -4.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.148051 1 O py 153 0.146811 6 C py
10 -0.130860 1 O s 124 -0.124759 5 C py
43 -0.123851 2 C s 9 0.111116 1 O pz
95 0.110219 4 C py 159 0.108992 6 C s
12 0.108013 1 O py 72 -0.105713 3 C s
Vector 22 Occ=2.000000D+00 E=-2.210761D-01
MO Center= -8.1D-01, -6.0D-01, 5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.273835 4 C s 188 -0.267620 7 C s
43 0.250694 2 C s 211 -0.206047 8 O py
213 0.194940 8 O s 8 -0.178615 1 O py
209 0.150316 8 O s 215 -0.149686 8 O py
207 -0.144933 8 O py 10 0.143583 1 O s
Vector 23 Occ=2.000000D+00 E=-1.962376D-01
MO Center= 8.1D-01, -3.9D-02, -8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152345 4 C px 181 0.149009 7 C px
123 0.145292 5 C px 65 0.140345 3 C px
152 -0.132094 6 C px 156 -0.123099 6 C px
264 0.120177 12 H s 7 0.116859 1 O px
211 -0.112950 8 O py 274 -0.112886 13 H s
Vector 24 Occ=2.000000D+00 E=-1.816278D-01
MO Center= -8.5D-02, -3.9D-01, 3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.150183 8 O py 182 0.148869 7 C py
37 -0.131671 2 C py 213 0.128825 8 O s
9 -0.127315 1 O pz 124 0.117849 5 C py
153 -0.116310 6 C py 13 -0.114553 1 O pz
210 -0.113185 8 O px 207 -0.107221 8 O py
Vector 25 Occ=2.000000D+00 E=-1.787092D-01
MO Center= -3.4D-01, -1.8D-01, -2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.236847 1 O pz 13 0.214201 1 O pz
5 0.162512 1 O pz 43 -0.140254 2 C s
125 -0.125799 5 C pz 183 -0.125218 7 C pz
154 -0.123312 6 C pz 212 -0.105852 8 O pz
96 -0.096989 4 C pz 158 -0.091802 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.431594D-01
MO Center= 2.0D-01, -2.8D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241978 8 O pz 216 0.214006 8 O pz
96 -0.184078 4 C pz 183 0.171265 7 C pz
208 0.166327 8 O pz 67 -0.144776 3 C pz
100 -0.138892 4 C pz 125 -0.127142 5 C pz
92 -0.121685 4 C pz 71 -0.115049 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.368640D-02
MO Center= 3.8D-01, 3.6D-01, -4.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219199 3 C pz 71 0.196805 3 C pz
125 -0.193505 5 C pz 154 -0.185053 6 C pz
129 -0.173486 5 C pz 9 -0.164694 1 O pz
13 -0.159202 1 O pz 158 -0.155737 6 C pz
63 0.146267 3 C pz 38 0.140447 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.359572D-02
MO Center= -5.7D-01, -1.8D+00, 5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.002542 2 C s 159 -0.921728 6 C s
189 0.458770 7 C px 210 0.343171 8 O px
214 0.333891 8 O px 190 -0.279304 7 C py
160 0.256525 6 C px 72 -0.249472 3 C s
206 0.240124 8 O px 130 0.219083 5 C s
Vector 29 Occ=2.000000D+00 E=-6.326273D-03
MO Center= 8.6D-02, -3.9D-01, -1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248717 8 O pz 216 0.237902 8 O pz
100 0.203427 4 C pz 42 -0.196845 2 C pz
96 0.192589 4 C pz 38 -0.176948 2 C pz
158 -0.174918 6 C pz 208 0.171472 8 O pz
154 -0.164882 6 C pz 162 -0.150188 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.473380D-02
MO Center= -8.0D-01, 3.3D+00, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.852332 2 C s 246 -3.574852 10 H s
130 3.229057 5 C s 159 -2.421204 6 C s
256 -2.427745 11 H s 74 2.058006 3 C py
101 1.905124 4 C s 73 -1.598961 3 C px
72 1.408709 3 C s 188 -1.317828 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050331D-01
MO Center= 1.8D+00, 1.8D+00, -2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.007307 7 C s 159 5.529247 6 C s
130 4.405489 5 C s 160 -3.980771 6 C px
266 -3.843816 12 H s 189 -3.678197 7 C px
256 -3.678731 11 H s 72 3.034730 3 C s
43 -2.994031 2 C s 131 2.903663 5 C px
Vector 32 Occ=0.000000D+00 E= 1.188929D-01
MO Center= 2.0D+00, 9.7D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.905312 7 C s 43 -7.624840 2 C s
256 5.844946 11 H s 101 5.759883 4 C s
102 -5.561791 4 C px 131 5.371405 5 C px
266 -5.383151 12 H s 130 -4.418180 5 C s
103 -4.190277 4 C py 72 -3.976097 3 C s
Vector 33 Occ=0.000000D+00 E= 1.349794D-01
MO Center= 1.1D+00, -4.1D-02, -1.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.232001 2 C s 159 -10.402719 6 C s
130 9.745867 5 C s 276 -7.693115 13 H s
246 -7.238872 10 H s 161 -6.634959 6 C py
131 -6.046692 5 C px 44 5.983313 2 C px
45 -5.762381 2 C py 73 -5.506319 3 C px
Vector 34 Occ=0.000000D+00 E= 1.492370D-01
MO Center= 1.0D+00, 7.1D-01, -1.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.328967 5 C s 72 7.643756 3 C s
266 -7.054114 12 H s 256 6.947131 11 H s
43 -6.861102 2 C s 131 6.591446 5 C px
103 -6.508479 4 C py 246 -6.011589 10 H s
276 5.824279 13 H s 160 -3.968681 6 C px
Vector 35 Occ=0.000000D+00 E= 1.573338D-01
MO Center= 2.4D-01, 5.3D-01, -3.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.288464 3 C pz 46 -0.736605 2 C pz
162 0.725873 6 C pz 130 -0.686072 5 C s
72 0.602439 3 C s 256 0.573791 11 H s
246 -0.557814 10 H s 133 -0.551399 5 C pz
103 -0.530014 4 C py 43 -0.459906 2 C s
Vector 36 Occ=0.000000D+00 E= 1.781368D-01
MO Center= 1.0D+00, 5.9D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.996025 4 C pz 133 -1.575999 5 C pz
75 -0.951658 3 C pz 162 0.444017 6 C pz
187 0.302146 7 C pz 129 -0.244400 5 C pz
159 -0.224099 6 C s 73 -0.219654 3 C px
100 0.198783 4 C pz 183 0.193425 7 C pz
Vector 37 Occ=0.000000D+00 E= 1.851499D-01
MO Center= -6.0D-01, -3.1D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.824160 6 C s 101 -7.792069 4 C s
130 -7.506404 5 C s 44 -5.614117 2 C px
73 5.363597 3 C px 188 4.540513 7 C s
45 3.928906 2 C py 161 3.794598 6 C py
246 3.426483 10 H s 72 3.110129 3 C s
Vector 38 Occ=0.000000D+00 E= 1.890321D-01
MO Center= 1.3D+00, 1.2D+00, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.368531 4 C s 159 -1.837691 6 C s
73 -1.320783 3 C px 72 -1.287429 3 C s
43 -1.219324 2 C s 130 0.874645 5 C s
133 0.806946 5 C pz 102 -0.744472 4 C px
45 -0.737080 2 C py 75 0.727788 3 C pz
Vector 39 Occ=0.000000D+00 E= 2.005906D-01
MO Center= -1.6D+00, 5.6D-01, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.034373 4 C s 188 28.604668 7 C s
43 -16.970670 2 C s 159 -15.257934 6 C s
73 -12.668560 3 C px 130 -10.612755 5 C s
72 -10.375406 3 C s 189 9.615365 7 C px
102 -9.094787 4 C px 44 -6.787015 2 C px
Vector 40 Occ=0.000000D+00 E= 2.116787D-01
MO Center= 1.8D-01, 4.1D-01, 8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.422604 2 C s 130 15.663981 5 C s
188 -15.135983 7 C s 101 -10.525582 4 C s
131 -7.055507 5 C px 44 6.139235 2 C px
103 5.691604 4 C py 190 -5.066096 7 C py
102 4.628237 4 C px 159 -4.299561 6 C s
Vector 41 Occ=0.000000D+00 E= 2.127954D-01
MO Center= 5.1D-01, 4.5D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.888776 2 C s 188 -4.510797 7 C s
130 4.261047 5 C s 101 -4.078939 4 C s
131 -2.933806 5 C px 103 2.164397 4 C py
190 -2.115112 7 C py 102 2.066857 4 C px
44 1.662478 2 C px 73 -1.541759 3 C px
Vector 42 Occ=0.000000D+00 E= 2.193241D-01
MO Center= 2.3D+00, 1.7D+00, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.265024 7 C s 159 -11.319992 6 C s
72 -10.153810 3 C s 160 9.125118 6 C px
130 -7.407802 5 C s 189 7.363494 7 C px
102 -7.172572 4 C px 256 6.531571 11 H s
266 5.591371 12 H s 132 5.484989 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219156D-01
MO Center= 4.3D-01, 2.9D+00, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.300609 5 C s 43 21.542787 2 C s
188 -20.558990 7 C s 159 -10.106253 6 C s
131 -8.759043 5 C px 103 7.276367 4 C py
246 -6.955714 10 H s 74 6.157874 3 C py
44 5.641537 2 C px 45 -5.430575 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295530D-01
MO Center= -9.7D-03, -4.2D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.700142 6 C s 43 -2.385997 2 C s
72 1.810184 3 C s 160 -1.709304 6 C px
189 -1.350232 7 C px 46 1.303195 2 C pz
188 -1.154209 7 C s 131 1.103663 5 C px
132 -1.065312 5 C py 73 0.977976 3 C px
Vector 45 Occ=0.000000D+00 E= 2.365846D-01
MO Center= 1.5D+00, -4.4D-03, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.307768 2 C s 159 -17.555107 6 C s
131 -12.268315 5 C px 130 11.108366 5 C s
101 -9.678249 4 C s 188 -8.951698 7 C s
266 8.356309 12 H s 189 7.024314 7 C px
44 6.630810 2 C px 72 -6.513232 3 C s
Vector 46 Occ=0.000000D+00 E= 2.418350D-01
MO Center= 1.1D+00, -8.0D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.543852 5 C s 72 26.475488 3 C s
159 24.526395 6 C s 73 18.348935 3 C px
102 15.170875 4 C px 101 -14.952276 4 C s
160 -12.739719 6 C px 43 -11.788472 2 C s
45 11.337099 2 C py 44 -10.260093 2 C px
Vector 47 Occ=0.000000D+00 E= 2.554950D-01
MO Center= 8.3D-01, -4.0D-02, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.864282 4 C pz 133 -2.750398 5 C pz
191 2.379709 7 C pz 101 -2.041320 4 C s
159 1.446323 6 C s 46 -1.430424 2 C pz
103 1.117512 4 C py 75 -1.041277 3 C pz
246 1.028021 10 H s 74 -1.017526 3 C py
Vector 48 Occ=0.000000D+00 E= 2.594440D-01
MO Center= 6.9D-01, 1.1D+00, -9.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.209710 3 C s 74 13.146495 3 C py
103 -13.211952 4 C py 43 12.913106 2 C s
101 -11.252280 4 C s 130 -11.298085 5 C s
246 -6.949273 10 H s 102 6.391829 4 C px
256 6.245688 11 H s 161 -5.832313 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603864D-01
MO Center= 5.6D-01, -3.7D-01, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.392460 2 C s 72 -20.176896 3 C s
189 17.060550 7 C px 101 -16.341289 4 C s
130 15.736638 5 C s 132 15.170714 5 C py
102 -14.003106 4 C px 159 -12.980188 6 C s
160 10.317494 6 C px 190 -6.830724 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635558D-01
MO Center= 1.1D-01, 2.6D-01, -6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.735198 3 C pz 46 3.620892 2 C pz
72 -2.533755 3 C s 43 2.226821 2 C s
104 2.036529 4 C pz 130 1.952201 5 C s
102 -1.848849 4 C px 132 1.781917 5 C py
162 -1.672056 6 C pz 189 1.672014 7 C px
Vector 51 Occ=0.000000D+00 E= 2.705845D-01
MO Center= 1.3D+00, 4.4D-02, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.123071 2 C s 160 9.797284 6 C px
131 -8.186975 5 C px 276 -7.949517 13 H s
266 7.126040 12 H s 159 -6.441934 6 C s
103 6.292074 4 C py 44 5.385374 2 C px
161 -5.231394 6 C py 256 -4.989156 11 H s
Vector 52 Occ=0.000000D+00 E= 2.751231D-01
MO Center= 4.9D-01, 4.0D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.006856 4 C s 159 -13.576054 6 C s
130 -12.450667 5 C s 103 -10.302061 4 C py
72 10.168008 3 C s 43 -9.147970 2 C s
132 -7.479855 5 C py 131 6.424673 5 C px
188 5.792720 7 C s 256 5.788935 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811458D-01
MO Center= 4.7D-01, -4.9D-01, 8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -7.898807 7 C pz 46 7.273375 2 C pz
162 6.664752 6 C pz 133 -5.652571 5 C pz
75 -5.547156 3 C pz 104 5.278578 4 C pz
101 3.393763 4 C s 130 3.028770 5 C s
72 -2.288416 3 C s 73 -2.053475 3 C px
Vector 54 Occ=0.000000D+00 E= 2.845612D-01
MO Center= 2.7D-01, 2.6D-02, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.513162 5 C s 72 -17.810901 3 C s
188 -9.178689 7 C s 102 -9.056299 4 C px
159 8.753435 6 C s 161 -8.496591 6 C py
103 7.892348 4 C py 131 -7.879402 5 C px
132 7.511936 5 C py 43 -7.226013 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055975D-01
MO Center= 6.2D-01, -2.7D-01, -5.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.367260 6 C s 43 62.533318 2 C s
72 35.849686 3 C s 130 -33.374151 5 C s
102 30.089298 4 C px 189 27.767491 7 C px
132 -25.063512 5 C py 73 16.325449 3 C px
190 -15.561059 7 C py 103 -15.069432 4 C py
Vector 56 Occ=0.000000D+00 E= 3.153113D-01
MO Center= 1.2D+00, -6.5D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.804377 4 C s 188 -49.183418 7 C s
159 -45.106480 6 C s 132 -42.201254 5 C py
130 39.927158 5 C s 160 -37.167367 6 C px
43 -30.757135 2 C s 161 -27.205965 6 C py
73 -15.297830 3 C px 45 -13.973794 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267651D-01
MO Center= 1.1D-01, 1.9D-01, -5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.160709 4 C s 130 -44.330503 5 C s
188 39.161579 7 C s 43 -26.436459 2 C s
159 -25.715745 6 C s 103 -14.952153 4 C py
72 12.345222 3 C s 132 -9.645225 5 C py
131 9.595175 5 C px 189 8.369653 7 C px
Vector 58 Occ=0.000000D+00 E= 3.384642D-01
MO Center= 1.8D-01, 3.0D-01, 5.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.562519 7 C s 72 -51.428140 3 C s
160 35.576387 6 C px 159 -30.500116 6 C s
132 30.299612 5 C py 102 -28.934951 4 C px
189 27.405998 7 C px 101 19.152014 4 C s
73 -17.737765 3 C px 161 13.205859 6 C py
Vector 59 Occ=0.000000D+00 E= 3.458116D-01
MO Center= 9.7D-02, 4.3D-01, 4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.155047 5 C s 43 43.176382 2 C s
159 -32.202784 6 C s 72 -28.876293 3 C s
188 -28.802414 7 C s 73 -21.000883 3 C px
44 19.775844 2 C px 45 -17.013323 2 C py
131 -11.528358 5 C px 103 11.322882 4 C py
Vector 60 Occ=0.000000D+00 E= 3.498368D-01
MO Center= 4.6D-01, -9.3D-03, -5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.304222 5 C pz 104 2.113875 4 C pz
162 1.942660 6 C pz 75 -1.767375 3 C pz
188 -1.722017 7 C s 130 1.057087 5 C s
102 0.862028 4 C px 132 -0.835652 5 C py
46 0.795898 2 C pz 44 0.780349 2 C px
Vector 61 Occ=0.000000D+00 E= 3.618078D-01
MO Center= -4.4D-01, 8.4D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -50.860927 7 C s 43 50.128395 2 C s
101 -37.596957 4 C s 72 21.321494 3 C s
130 18.494241 5 C s 102 17.610237 4 C px
73 15.227750 3 C px 44 13.952047 2 C px
159 -13.957125 6 C s 132 -11.796721 5 C py
Vector 62 Occ=0.000000D+00 E= 3.809261D-01
MO Center= -1.6D+00, -7.2D-02, -1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.990353 4 C s 72 4.874740 3 C s
46 3.780662 2 C pz 130 -3.527351 5 C s
132 -3.286782 5 C py 43 -3.212617 2 C s
131 2.973529 5 C px 44 -2.639949 2 C px
160 -2.627023 6 C px 17 -2.117863 1 O pz
Vector 63 Occ=0.000000D+00 E= 3.951007D-01
MO Center= -1.9D-01, 4.8D-01, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -34.707765 7 C s 72 33.550536 3 C s
73 21.417463 3 C px 102 18.246921 4 C px
132 -17.213318 5 C py 160 -16.518502 6 C px
101 -15.595533 4 C s 43 13.530591 2 C s
161 -9.794647 6 C py 189 -8.518361 7 C px
Vector 64 Occ=0.000000D+00 E= 4.130428D-01
MO Center= 3.5D-01, 1.2D-01, -8.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.711062 7 C s 72 -28.595893 3 C s
43 -26.211420 2 C s 132 25.259090 5 C py
102 -23.136361 4 C px 159 19.693215 6 C s
160 18.719083 6 C px 130 -13.431203 5 C s
74 -11.283371 3 C py 131 6.614219 5 C px
Vector 65 Occ=0.000000D+00 E= 4.160585D-01
MO Center= 9.2D-01, 1.1D+00, -9.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.642208 4 C s 159 -13.772626 6 C s
102 -12.745076 4 C px 73 -12.574051 3 C px
43 -11.134543 2 C s 131 10.655449 5 C px
130 10.450416 5 C s 72 -9.511596 3 C s
256 8.129659 11 H s 103 -7.889011 4 C py
Vector 66 Occ=0.000000D+00 E= 4.224894D-01
MO Center= -2.5D-01, 1.4D+00, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.436406 5 C s 103 20.371073 4 C py
188 -20.198229 7 C s 74 -16.612795 3 C py
72 -14.183222 3 C s 159 14.006406 6 C s
189 -10.996098 7 C px 160 -9.472456 6 C px
256 -9.362144 11 H s 246 8.282213 10 H s
Vector 67 Occ=0.000000D+00 E= 4.357907D-01
MO Center= 6.8D-01, 2.1D-01, -7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.474248 5 C s 43 26.147877 2 C s
72 -24.248802 3 C s 159 -21.732311 6 C s
73 -16.931460 3 C px 131 -15.656834 5 C px
45 -12.111666 2 C py 188 -11.601231 7 C s
102 -9.332785 4 C px 44 9.012666 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440949D-01
MO Center= 9.5D-01, -4.3D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.614542 5 C s 188 -13.364379 7 C s
43 12.178724 2 C s 159 -11.455813 6 C s
161 -11.452319 6 C py 131 -11.259570 5 C px
276 -8.052526 13 H s 45 -6.075189 2 C py
44 5.857269 2 C px 266 5.725523 12 H s
Vector 69 Occ=0.000000D+00 E= 4.541344D-01
MO Center= -1.5D-01, -1.6D+00, 4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.669896 5 C s 72 -19.819983 3 C s
43 17.609292 2 C s 101 -15.818417 4 C s
132 12.703178 5 C py 188 -12.002523 7 C s
102 -11.339277 4 C px 44 10.403732 2 C px
131 -9.877517 5 C px 160 9.428980 6 C px
Vector 70 Occ=0.000000D+00 E= 4.800440D-01
MO Center= -1.3D+00, -8.6D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.533469 2 C s 14 -9.957384 1 O s
72 -7.569261 3 C s 132 7.549022 5 C py
160 7.462242 6 C px 101 -6.591482 4 C s
188 5.977425 7 C s 191 -5.483391 7 C pz
102 -4.519257 4 C px 235 4.529222 9 H s
Vector 71 Occ=0.000000D+00 E= 4.821681D-01
MO Center= -1.3D+00, -1.0D+00, 2.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.896130 1 O s 130 -5.843528 5 C s
191 -4.791503 7 C pz 46 3.902044 2 C pz
190 -3.635972 7 C py 159 -3.429221 6 C s
188 3.415447 7 C s 160 2.766434 6 C px
161 2.696034 6 C py 235 -2.680524 9 H s
Vector 72 Occ=0.000000D+00 E= 4.906678D-01
MO Center= -1.3D+00, -6.8D-01, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.818087 2 C s 101 -27.839248 4 C s
160 24.411432 6 C px 132 19.295722 5 C py
189 17.063172 7 C px 72 -16.339504 3 C s
188 15.491235 7 C s 190 -12.596000 7 C py
159 -10.694007 6 C s 14 -8.388603 1 O s
Vector 73 Occ=0.000000D+00 E= 4.974585D-01
MO Center= 5.2D-03, -9.2D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.437297 4 C s 159 -39.739211 6 C s
103 -18.411657 4 C py 130 -16.447391 5 C s
188 14.621181 7 C s 189 14.397326 7 C px
45 -13.534167 2 C py 132 -13.184154 5 C py
161 -8.959035 6 C py 43 -8.195831 2 C s
Vector 74 Occ=0.000000D+00 E= 5.056871D-01
MO Center= 4.5D-01, 1.7D-01, -7.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.146639 2 C s 101 -26.744887 4 C s
188 -24.325038 7 C s 130 22.609455 5 C s
131 -13.054791 5 C px 103 9.259306 4 C py
102 6.506676 4 C px 190 -6.478968 7 C py
44 6.028980 2 C px 266 5.532661 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236147D-01
MO Center= 8.1D-02, 2.5D-02, -3.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.849059 5 C s 188 -13.877827 7 C s
161 -13.175966 6 C py 44 9.726915 2 C px
189 -9.155816 7 C px 73 -7.724159 3 C px
101 5.670414 4 C s 45 -5.626295 2 C py
276 -4.943541 13 H s 190 4.709339 7 C py
Vector 76 Occ=0.000000D+00 E= 5.450987D-01
MO Center= 2.6D-01, -2.2D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.463724 7 C s 159 -19.802411 6 C s
101 19.336328 4 C s 189 12.977150 7 C px
72 -9.829691 3 C s 73 -9.870533 3 C px
160 7.912944 6 C px 45 -7.769516 2 C py
217 -5.508880 8 O s 102 -5.075065 4 C px
Vector 77 Occ=0.000000D+00 E= 5.593070D-01
MO Center= 3.7D-01, 1.9D-01, -2.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.707615 7 C s 43 -30.615253 2 C s
130 -29.319294 5 C s 159 13.896706 6 C s
101 11.449329 4 C s 132 10.998588 5 C py
161 10.766119 6 C py 44 -9.897281 2 C px
72 -9.509728 3 C s 102 -9.425597 4 C px
Vector 78 Occ=0.000000D+00 E= 5.701962D-01
MO Center= -1.8D-01, -7.5D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.550935 2 C s 159 -34.554807 6 C s
189 14.380677 7 C px 188 -13.838984 7 C s
190 -10.264183 7 C py 130 8.521050 5 C s
45 -7.196443 2 C py 132 -6.381569 5 C py
102 5.985040 4 C px 126 5.650559 5 C s
Vector 79 Occ=0.000000D+00 E= 5.958153D-01
MO Center= -2.0D-01, -2.2D-01, -2.8D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.117494 3 C s 14 -5.905694 1 O s
131 4.880589 5 C px 217 4.729735 8 O s
103 -4.480780 4 C py 39 4.425131 2 C s
74 4.249478 3 C py 44 -4.204982 2 C px
43 3.833347 2 C s 73 3.211899 3 C px
Vector 80 Occ=0.000000D+00 E= 6.007891D-01
MO Center= 6.1D-01, 2.4D-01, -7.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.128909 4 C s 43 -12.613100 2 C s
155 7.687460 6 C s 130 -7.424373 5 C s
188 7.417352 7 C s 68 -6.130889 3 C s
184 5.943065 7 C s 159 -5.456599 6 C s
217 -4.983755 8 O s 72 3.944236 3 C s
Vector 81 Occ=0.000000D+00 E= 6.137285D-01
MO Center= 3.4D-01, 3.0D-01, -6.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.361278 2 C s 72 -8.657020 3 C s
184 7.827127 7 C s 189 7.768329 7 C px
14 -7.615450 1 O s 68 7.354695 3 C s
159 -6.820438 6 C s 130 6.216547 5 C s
160 6.135047 6 C px 39 6.033102 2 C s
Vector 82 Occ=0.000000D+00 E= 6.341962D-01
MO Center= 8.5D-01, 6.8D-01, -8.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.343165 2 C s 159 -7.245398 6 C s
101 -6.943298 4 C s 160 6.636265 6 C px
130 -5.442192 5 C s 189 5.014574 7 C px
72 4.869933 3 C s 131 -4.686411 5 C px
74 4.138996 3 C py 190 -4.158208 7 C py
Vector 83 Occ=0.000000D+00 E= 6.417080D-01
MO Center= 9.8D-01, 8.0D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.857101 5 C s 39 -1.605809 2 C s
68 1.541504 3 C s 97 -1.315871 4 C s
72 -1.172607 3 C s 188 -1.011585 7 C s
46 -0.936855 2 C pz 126 0.928152 5 C s
75 0.697385 3 C pz 159 -0.603476 6 C s
Vector 84 Occ=0.000000D+00 E= 6.539297D-01
MO Center= -1.5D-01, 6.5D-01, 3.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.725284 3 C s 159 14.349792 6 C s
101 -13.422876 4 C s 188 -13.288648 7 C s
73 8.100339 3 C px 160 -7.783321 6 C px
102 7.535531 4 C px 189 -7.311283 7 C px
97 6.886968 4 C s 132 -6.361883 5 C py
Vector 85 Occ=0.000000D+00 E= 6.744831D-01
MO Center= 3.2D-01, 6.0D-01, -4.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.100722 6 C s 126 10.875456 5 C s
101 -9.948142 4 C s 97 -9.817261 4 C s
68 7.782776 3 C s 73 7.611174 3 C px
155 -6.388023 6 C s 103 5.836385 4 C py
74 -4.748248 3 C py 130 -4.698932 5 C s
Vector 86 Occ=0.000000D+00 E= 6.809182D-01
MO Center= 9.5D-02, 1.0D+00, 3.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.192611 6 C s 43 -2.764198 2 C s
189 -1.811151 7 C px 72 1.415375 3 C s
126 1.231928 5 C s 160 -1.104490 6 C px
71 -0.948659 3 C pz 39 0.928765 2 C s
155 -0.919818 6 C s 68 -0.909381 3 C s
Vector 87 Occ=0.000000D+00 E= 6.953010D-01
MO Center= 1.1D+00, 2.5D-01, -1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.187963 2 C s 159 -7.394713 6 C s
189 4.568780 7 C px 101 -3.852462 4 C s
130 -3.161536 5 C s 160 3.087937 6 C px
126 -2.874863 5 C s 190 -2.856264 7 C py
161 2.391650 6 C py 73 2.171591 3 C px
Vector 88 Occ=0.000000D+00 E= 6.978104D-01
MO Center= -2.1D-02, 2.2D-01, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.026659 2 C s 159 -16.546113 6 C s
101 -12.776831 4 C s 189 12.154329 7 C px
130 -10.786061 5 C s 160 9.589042 6 C px
190 -7.668422 7 C py 73 7.237579 3 C px
126 -7.217250 5 C s 161 7.145337 6 C py
Vector 89 Occ=0.000000D+00 E= 7.222456D-01
MO Center= 6.7D-01, 2.2D-01, -6.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.977253 6 C s 188 2.661744 7 C s
132 2.474003 5 C py 101 -2.111532 4 C s
72 -1.889577 3 C s 43 -1.812464 2 C s
155 -1.775913 6 C s 102 -1.687105 4 C px
160 1.424888 6 C px 45 1.251825 2 C py
Vector 90 Occ=0.000000D+00 E= 7.300385D-01
MO Center= 1.8D-01, 7.9D-01, -4.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.667764 3 C s 132 -16.891864 5 C py
159 -15.210412 6 C s 102 13.365867 4 C px
188 -13.224183 7 C s 160 -10.600049 6 C px
101 9.686849 4 C s 103 -8.073263 4 C py
130 -7.422499 5 C s 74 7.055565 3 C py
Vector 91 Occ=0.000000D+00 E= 7.329310D-01
MO Center= 2.0D-01, 4.0D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.473640 6 C s 101 -17.341058 4 C s
72 16.727688 3 C s 130 -15.998164 5 C s
43 -12.423231 2 C s 73 12.265275 3 C px
45 10.953091 2 C py 68 -10.098840 3 C s
155 -9.608502 6 C s 189 -9.216400 7 C px
Vector 92 Occ=0.000000D+00 E= 7.515824D-01
MO Center= 2.2D-01, 2.5D-01, -4.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 33.745423 7 C s 43 -28.321803 2 C s
130 -28.350716 5 C s 101 23.044366 4 C s
39 13.101246 2 C s 44 -10.455109 2 C px
103 -8.481714 4 C py 131 8.070749 5 C px
126 7.818707 5 C s 155 -7.655156 6 C s
Vector 93 Occ=0.000000D+00 E= 7.632027D-01
MO Center= -3.1D-01, 4.0D-01, 9.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.696921 7 C s 130 -13.336430 5 C s
101 7.079342 4 C s 189 5.024181 7 C px
43 -4.866033 2 C s 103 -4.285578 4 C py
44 -3.755592 2 C px 159 -3.731855 6 C s
97 -3.652575 4 C s 131 3.422339 5 C px
Vector 94 Occ=0.000000D+00 E= 7.734799D-01
MO Center= 2.9D-01, 3.1D-01, 1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.241119 7 C s 130 -4.385479 5 C s
43 -2.061886 2 C s 44 -1.562606 2 C px
160 1.525815 6 C px 132 1.493278 5 C py
42 1.405539 2 C pz 189 1.379830 7 C px
158 -1.211313 6 C pz 162 1.149982 6 C pz
Vector 95 Occ=0.000000D+00 E= 7.777535D-01
MO Center= 9.9D-01, 4.6D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.202989 5 C s 188 -2.340432 7 C s
104 2.069352 4 C pz 133 -2.024048 5 C pz
129 1.588999 5 C pz 162 1.588247 6 C pz
75 -1.446404 3 C pz 100 -1.406338 4 C pz
72 -1.345122 3 C s 159 1.343437 6 C s
Vector 96 Occ=0.000000D+00 E= 7.837355D-01
MO Center= 1.2D+00, 2.8D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.089268 5 C s 188 -19.981552 7 C s
159 14.714025 6 C s 97 12.734610 4 C s
189 -9.982325 7 C px 101 -9.658005 4 C s
160 -9.323438 6 C px 126 -8.210610 5 C s
103 7.205652 4 C py 39 6.197915 2 C s
Vector 97 Occ=0.000000D+00 E= 8.004817D-01
MO Center= 7.3D-01, 9.8D-01, -8.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.889131 2 C s 188 -28.404635 7 C s
130 23.885823 5 C s 101 -21.528523 4 C s
97 14.368263 4 C s 131 -12.878125 5 C px
126 -10.973865 5 C s 74 10.144006 3 C py
39 -10.081860 2 C s 184 8.991481 7 C s
Vector 98 Occ=0.000000D+00 E= 8.065262D-01
MO Center= 1.0D+00, 9.6D-01, -9.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.900776 2 C s 102 12.335862 4 C px
188 -11.377959 7 C s 72 11.064538 3 C s
132 -10.411089 5 C py 126 7.994439 5 C s
160 -7.401022 6 C px 43 6.937222 2 C s
255 -6.471052 11 H s 103 6.288621 4 C py
Vector 99 Occ=0.000000D+00 E= 8.154824D-01
MO Center= 1.1D+00, 5.4D-01, -3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.738187 6 C s 130 -23.380055 5 C s
72 21.335031 3 C s 73 15.551816 3 C px
43 -14.854704 2 C s 131 12.971720 5 C px
126 12.006322 5 C s 155 -10.880392 6 C s
45 10.699475 2 C py 68 -10.639538 3 C s
Vector 100 Occ=0.000000D+00 E= 8.161882D-01
MO Center= 4.9D-01, -6.7D-02, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.156426 6 C s 72 12.569317 3 C s
130 -8.814393 5 C s 73 8.759622 3 C px
101 -8.521861 4 C s 160 -7.871351 6 C px
43 -6.656628 2 C s 45 6.193808 2 C py
102 6.192374 4 C px 131 6.205717 5 C px
Vector 101 Occ=0.000000D+00 E= 8.266592D-01
MO Center= 8.6D-01, 1.2D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.908100 2 C s 159 -15.776174 6 C s
160 14.775896 6 C px 101 -11.921402 4 C s
68 -10.652216 3 C s 184 -9.497769 7 C s
39 8.687981 2 C s 189 7.731686 7 C px
132 7.471105 5 C py 44 7.253342 2 C px
Vector 102 Occ=0.000000D+00 E= 8.325610D-01
MO Center= 2.1D-01, -4.2D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.509132 7 C s 101 11.654793 4 C s
159 -10.056635 6 C s 126 7.511811 5 C s
39 -6.563343 2 C s 188 6.517870 7 C s
103 -6.338234 4 C py 130 -5.749093 5 C s
161 -5.621131 6 C py 217 -5.641936 8 O s
Vector 103 Occ=0.000000D+00 E= 8.586316D-01
MO Center= 6.7D-01, 3.4D-01, -5.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.699329 5 C s 155 -1.371472 6 C s
184 1.319169 7 C s 72 -1.111376 3 C s
158 -0.848252 6 C pz 188 -0.787644 7 C s
185 0.733930 7 C px 42 -0.703593 2 C pz
71 0.701017 3 C pz 102 -0.677428 4 C px
Vector 104 Occ=0.000000D+00 E= 8.740213D-01
MO Center= 7.6D-01, 7.9D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.875169 7 C s 72 -2.610018 3 C s
130 -2.491374 5 C s 132 2.373131 5 C py
102 -2.150878 4 C px 43 -2.140062 2 C s
155 -2.013489 6 C s 160 1.701918 6 C px
189 1.576212 7 C px 97 1.412945 4 C s
Vector 105 Occ=0.000000D+00 E= 8.797018D-01
MO Center= 5.0D-01, 3.8D-02, -5.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.835547 7 C s 72 -11.692561 3 C s
130 -11.019414 5 C s 43 -10.258693 2 C s
132 10.071038 5 C py 68 9.382738 3 C s
102 -8.686627 4 C px 160 8.223116 6 C px
101 7.168954 4 C s 184 -7.004700 7 C s
Vector 106 Occ=0.000000D+00 E= 9.031528D-01
MO Center= -4.9D-02, -8.5D-02, 3.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.027490 6 C s 188 -11.837169 7 C s
39 -8.433240 2 C s 72 7.593158 3 C s
132 -6.712041 5 C py 160 -5.585309 6 C px
68 5.227503 3 C s 189 -5.105659 7 C px
102 4.918939 4 C px 185 -4.734587 7 C px
Vector 107 Occ=0.000000D+00 E= 9.183893D-01
MO Center= -3.6D-01, 5.0D-01, -7.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.995972 7 C s 39 3.690368 2 C s
155 -3.487977 6 C s 130 -3.191465 5 C s
68 -2.211674 3 C s 132 2.127626 5 C py
160 2.018316 6 C px 72 -1.916976 3 C s
189 1.817959 7 C px 161 1.803209 6 C py
Vector 108 Occ=0.000000D+00 E= 9.365629D-01
MO Center= 9.4D-01, 2.7D-01, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.180371 4 C s 155 9.877408 6 C s
159 -9.876187 6 C s 126 -9.381931 5 C s
72 8.834639 3 C s 39 8.597579 2 C s
103 -8.336851 4 C py 68 -8.280617 3 C s
132 -7.372699 5 C py 130 -7.242445 5 C s
Vector 109 Occ=0.000000D+00 E= 9.514439D-01
MO Center= 6.8D-01, 5.1D-01, -7.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.712044 2 C s 72 -8.897935 3 C s
184 -8.794113 7 C s 159 8.501314 6 C s
101 -8.325111 4 C s 68 -7.798787 3 C s
97 7.530806 4 C s 132 7.475962 5 C py
41 7.314975 2 C py 126 -7.056029 5 C s
Vector 110 Occ=0.000000D+00 E= 9.598576D-01
MO Center= 2.1D-01, 6.2D-02, -4.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.799854 2 C s 97 1.001426 4 C s
130 0.981471 5 C s 101 -0.948342 4 C s
69 -0.827067 3 C px 55 -0.694475 2 C dxz
188 -0.659863 7 C s 202 -0.654613 7 C dyz
126 -0.647652 5 C s 103 0.616252 4 C py
Vector 111 Occ=0.000000D+00 E= 9.890138D-01
MO Center= 1.1D-01, 1.4D-01, -3.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.286196 4 C s 43 -7.149548 2 C s
159 -4.549551 6 C s 68 4.292299 3 C s
41 -3.968820 2 C py 184 -3.857373 7 C s
161 -3.385615 6 C py 132 -3.292930 5 C py
155 3.117815 6 C s 103 -3.032116 4 C py
Vector 112 Occ=0.000000D+00 E= 1.010418D+00
MO Center= 4.3D-02, 3.2D-01, -1.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.074465 4 C s 159 -15.976189 6 C s
39 10.245129 2 C s 184 10.287560 7 C s
73 -9.784194 3 C px 130 9.513947 5 C s
72 -9.003953 3 C s 45 -7.102836 2 C py
161 -6.083015 6 C py 102 -5.651683 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042308D+00
MO Center= 2.2D-01, 3.5D-01, -3.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.553297 6 C s 130 -1.519851 5 C s
42 1.498653 2 C pz 71 -1.492265 3 C pz
187 -1.425686 7 C pz 158 1.172091 6 C pz
43 -1.134666 2 C s 68 -1.084661 3 C s
100 0.904403 4 C pz 72 0.880624 3 C s
Vector 114 Occ=0.000000D+00 E= 1.067938D+00
MO Center= -4.0D-01, 5.4D-01, 4.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.798223 2 C s 39 8.278790 2 C s
189 8.120547 7 C px 188 7.470173 7 C s
160 6.749867 6 C px 159 -6.612807 6 C s
101 -6.243192 4 C s 41 -6.107383 2 C py
69 -5.801097 3 C px 72 -5.700740 3 C s
Vector 115 Occ=0.000000D+00 E= 1.094735D+00
MO Center= -1.0D-01, -5.0D-01, 1.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.835321 5 C s 185 12.935286 7 C px
188 -12.592760 7 C s 41 -12.489656 2 C py
43 10.717794 2 C s 159 -9.259594 6 C s
68 8.352682 3 C s 155 -7.284900 6 C s
39 6.007881 2 C s 156 5.625560 6 C px
Vector 116 Occ=0.000000D+00 E= 1.111842D+00
MO Center= 7.9D-02, 1.5D-01, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.225592 4 C s 43 -8.224380 2 C s
186 -7.192535 7 C py 130 -7.061522 5 C s
188 6.352202 7 C s 217 -6.011984 8 O s
157 4.683857 6 C py 99 4.528758 4 C py
155 3.625758 6 C s 97 -3.414493 4 C s
Vector 117 Occ=0.000000D+00 E= 1.125747D+00
MO Center= -3.6D-02, 2.2D-01, -1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.083716 2 C s 101 -10.956801 4 C s
68 9.794719 3 C s 40 -9.338635 2 C px
14 -8.789127 1 O s 130 8.167378 5 C s
103 5.484405 4 C py 70 -5.370480 3 C py
72 -5.262035 3 C s 157 5.243007 6 C py
Vector 118 Occ=0.000000D+00 E= 1.149694D+00
MO Center= 9.0D-01, 6.7D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.120653 2 C s 184 -2.873734 7 C s
186 -2.842537 7 C py 41 -1.935293 2 C py
97 -1.917790 4 C s 101 1.905482 4 C s
159 -1.736237 6 C s 68 1.193109 3 C s
157 1.141361 6 C py 40 1.100122 2 C px
Vector 119 Occ=0.000000D+00 E= 1.166803D+00
MO Center= 2.8D-01, 2.8D-01, 1.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.119862 4 C s 39 7.300011 2 C s
97 -7.006999 4 C s 186 -6.539602 7 C py
159 -5.188267 6 C s 184 -4.872056 7 C s
41 -4.464397 2 C py 188 4.147281 7 C s
68 3.740925 3 C s 40 3.628268 2 C px
Vector 120 Occ=0.000000D+00 E= 1.184556D+00
MO Center= 1.1D+00, 8.0D-02, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.765149 5 C pz 101 -1.639476 4 C s
43 1.561031 2 C s 158 -1.464658 6 C pz
39 -1.403693 2 C s 68 1.248606 3 C s
188 -1.154162 7 C s 200 1.132479 7 C dxz
272 -0.995692 12 H pz 155 -0.939445 6 C s
Vector 121 Occ=0.000000D+00 E= 1.202027D+00
MO Center= 8.2D-01, 1.0D+00, -9.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.157513 4 C pz 71 -1.726523 3 C pz
129 -1.382943 5 C pz 72 -1.274236 3 C s
126 1.015946 5 C s 184 1.013861 7 C s
188 1.008641 7 C s 171 0.971967 6 C dxz
101 0.910302 4 C s 262 -0.904859 11 H pz
Vector 122 Occ=0.000000D+00 E= 1.224922D+00
MO Center= -3.0D-01, 2.0D-01, -6.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.986133 7 C s 184 7.773610 7 C s
130 -7.152027 5 C s 14 -5.950200 1 O s
44 -5.401555 2 C px 126 5.234091 5 C s
72 -5.112455 3 C s 189 4.907662 7 C px
10 4.839421 1 O s 186 4.803739 7 C py
Vector 123 Occ=0.000000D+00 E= 1.239599D+00
MO Center= -1.6D+00, -1.8D-01, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.403138 4 C s 155 9.374298 6 C s
72 -7.984238 3 C s 126 -7.993034 5 C s
43 -7.816018 2 C s 14 7.352490 1 O s
68 -7.205668 3 C s 159 6.247057 6 C s
44 5.358392 2 C px 73 -5.045294 3 C px
Vector 124 Occ=0.000000D+00 E= 1.247807D+00
MO Center= 3.6D-02, -1.2D-01, -8.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.511196 7 C s 43 -5.361030 2 C s
97 5.345369 4 C s 72 -4.877460 3 C s
155 4.499526 6 C s 159 4.126017 6 C s
132 3.734452 5 C py 102 -3.225830 4 C px
68 -2.831594 3 C s 73 -2.467015 3 C px
Vector 125 Occ=0.000000D+00 E= 1.269172D+00
MO Center= 9.4D-01, 5.1D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.978206 3 C s 97 -8.989690 4 C s
43 7.921990 2 C s 130 7.040026 5 C s
188 -5.905605 7 C s 186 -4.273691 7 C py
98 4.013518 4 C px 41 -3.972938 2 C py
184 -3.894215 7 C s 128 3.860434 5 C py
Vector 126 Occ=0.000000D+00 E= 1.273157D+00
MO Center= -1.7D+00, -1.1D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.411350 6 C s 126 -4.799904 5 C s
39 4.154705 2 C s 184 -4.101170 7 C s
97 4.058714 4 C s 68 -3.527713 3 C s
186 -2.598906 7 C py 40 2.307582 2 C px
157 2.090297 6 C py 72 -1.948215 3 C s
Vector 127 Occ=0.000000D+00 E= 1.279353D+00
MO Center= -1.2D-01, -7.5D-01, -4.3D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.917753 3 C s 126 28.961719 5 C s
155 -28.862271 6 C s 97 -28.635317 4 C s
39 -28.235429 2 C s 184 22.229598 7 C s
127 -13.773473 5 C px 40 -13.677402 2 C px
70 -12.584710 3 C py 99 12.146270 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295618D+00
MO Center= -9.0D-02, -3.5D-02, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.459911 7 C s 39 14.325885 2 C s
188 12.276602 7 C s 43 -12.179048 2 C s
155 11.029553 6 C s 101 10.444407 4 C s
130 -10.025255 5 C s 97 9.788235 4 C s
126 -9.263580 5 C s 68 -8.740012 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310137D+00
MO Center= 4.9D-01, 1.5D-01, -4.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.434771 5 C s 184 21.341515 7 C s
97 -20.300536 4 C s 155 -20.332947 6 C s
68 16.749028 3 C s 39 -16.435137 2 C s
99 10.391236 4 C py 127 -10.332390 5 C px
157 -10.147327 6 C py 101 -8.131035 4 C s
Vector 130 Occ=0.000000D+00 E= 1.345871D+00
MO Center= -6.3D-01, 4.8D-01, 6.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.615527 3 C s 188 11.168454 7 C s
39 -8.113730 2 C s 160 7.076496 6 C px
155 -7.033299 6 C s 132 6.689670 5 C py
70 -6.558247 3 C py 72 -6.417411 3 C s
97 -6.240534 4 C s 189 5.706410 7 C px
Vector 131 Occ=0.000000D+00 E= 1.349715D+00
MO Center= -3.9D-01, 2.8D-01, 3.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.556757 3 C s 155 -8.873921 6 C s
40 -6.857278 2 C px 184 6.067214 7 C s
10 -5.296321 1 O s 185 4.937602 7 C px
70 -4.731937 3 C py 156 4.284902 6 C px
44 -4.150830 2 C px 64 -4.082403 3 C s
Vector 132 Occ=0.000000D+00 E= 1.357569D+00
MO Center= -7.4D-01, -1.6D+00, 6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.947285 7 C pz 68 2.770994 3 C s
46 -2.323270 2 C pz 216 2.061773 8 O pz
220 -1.794017 8 O pz 155 -1.548007 6 C s
162 -1.441273 6 C pz 189 1.194684 7 C px
202 1.177652 7 C dyz 44 -1.102717 2 C px
Vector 133 Occ=0.000000D+00 E= 1.378630D+00
MO Center= 8.3D-02, 4.6D-01, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.958058 4 C s 184 -11.031712 7 C s
43 10.523865 2 C s 101 -8.713096 4 C s
39 -7.540629 2 C s 10 7.366356 1 O s
69 -6.395782 3 C px 40 5.577791 2 C px
155 -4.852191 6 C s 68 -4.483205 3 C s
Vector 134 Occ=0.000000D+00 E= 1.384989D+00
MO Center= 5.2D-01, 2.0D-01, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.259513 5 C s 43 16.010273 2 C s
159 -12.769476 6 C s 39 -8.885757 2 C s
160 4.664098 6 C px 189 4.587275 7 C px
99 4.424194 4 C py 127 -4.352367 5 C px
97 -4.318898 4 C s 130 -4.265029 5 C s
Vector 135 Occ=0.000000D+00 E= 1.403217D+00
MO Center= 5.5D-01, 8.9D-02, -7.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.609341 4 C dxz 173 1.451144 6 C dyz
200 1.410762 7 C dxz 171 1.349371 6 C dxz
84 1.280060 3 C dxz 115 -0.912406 4 C dyz
71 0.809792 3 C pz 68 -0.740491 3 C s
130 -0.676038 5 C s 187 0.643941 7 C pz
Vector 136 Occ=0.000000D+00 E= 1.416209D+00
MO Center= 2.0D-01, 1.7D-01, -6.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.893494 5 C dyz 57 1.798296 2 C dyz
84 1.637320 3 C dxz 97 1.110464 4 C s
101 0.865055 4 C s 158 0.837898 6 C pz
159 -0.837843 6 C s 72 0.825562 3 C s
115 0.814021 4 C dyz 132 -0.812299 5 C py
Vector 137 Occ=0.000000D+00 E= 1.427261D+00
MO Center= 3.0D-01, -1.8D-02, -4.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.767599 4 C s 130 8.340916 5 C s
159 -7.627019 6 C s 97 -7.322865 4 C s
126 -6.504041 5 C s 155 5.169410 6 C s
39 4.642300 2 C s 73 -4.330193 3 C px
40 4.237798 2 C px 184 -4.245259 7 C s
Vector 138 Occ=0.000000D+00 E= 1.435166D+00
MO Center= -5.4D-01, -1.5D+00, 4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.437247 6 C s 43 22.492685 2 C s
189 12.564117 7 C px 160 6.095109 6 C px
190 -5.636779 7 C py 45 -5.574294 2 C py
39 -5.365929 2 C s 97 -5.269111 4 C s
72 -3.625750 3 C s 126 3.432111 5 C s
Vector 139 Occ=0.000000D+00 E= 1.440592D+00
MO Center= 1.0D+00, -3.8D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.975842 5 C s 43 15.711100 2 C s
155 14.120654 6 C s 97 12.954976 4 C s
72 -10.949700 3 C s 159 -10.670941 6 C s
130 9.403561 5 C s 68 -7.057314 3 C s
156 -6.832102 6 C px 160 6.843878 6 C px
Vector 140 Occ=0.000000D+00 E= 1.456195D+00
MO Center= 2.6D-01, 1.1D-01, -5.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.633647 5 C dxz 202 1.355846 7 C dyz
42 -1.307992 2 C pz 187 1.261657 7 C pz
55 -1.104558 2 C dxz 191 -1.103363 7 C pz
68 -1.090573 3 C s 46 1.069956 2 C pz
57 1.006776 2 C dyz 86 -0.885630 3 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478041D+00
MO Center= 7.5D-01, 7.8D-01, -9.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.709463 4 C s 68 -10.823084 3 C s
39 10.207770 2 C s 184 -8.825009 7 C s
40 6.085444 2 C px 43 6.002223 2 C s
186 -5.294572 7 C py 101 -4.413487 4 C s
70 3.640496 3 C py 69 -3.556335 3 C px
Vector 142 Occ=0.000000D+00 E= 1.497699D+00
MO Center= 8.4D-01, 3.9D-01, -7.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.303975 5 C s 97 -17.681231 4 C s
68 17.483868 3 C s 155 -17.382411 6 C s
188 16.981479 7 C s 98 13.522310 4 C px
72 -13.303716 3 C s 43 -12.958733 2 C s
69 12.691647 3 C px 128 -12.234796 5 C py
Vector 143 Occ=0.000000D+00 E= 1.500559D+00
MO Center= 7.6D-01, 9.7D-01, -9.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.355444 7 C s 97 -12.641883 4 C s
41 8.624926 2 C py 69 8.302790 3 C px
155 -7.694481 6 C s 43 -7.460746 2 C s
186 6.997059 7 C py 156 4.605177 6 C px
72 -4.307254 3 C s 98 4.106841 4 C px
Vector 144 Occ=0.000000D+00 E= 1.511959D+00
MO Center= 7.3D-01, 4.1D-01, -9.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.270294 2 C s 188 4.273676 7 C s
72 -3.341359 3 C s 43 -2.961872 2 C s
98 2.960270 4 C px 69 2.581440 3 C px
68 2.321968 3 C s 128 -2.247226 5 C py
97 -2.197442 4 C s 102 -1.958042 4 C px
Vector 145 Occ=0.000000D+00 E= 1.518796D+00
MO Center= 8.4D-01, -3.1D-01, -6.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.767753 7 C s 155 -15.669617 6 C s
126 14.916252 5 C s 39 -11.408036 2 C s
186 10.739341 7 C py 159 9.234675 6 C s
188 -7.349032 7 C s 157 -7.031397 6 C py
68 -6.884090 3 C s 41 6.784434 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538441D+00
MO Center= 8.9D-01, 5.5D-01, -9.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.858842 3 C s 97 -19.268769 4 C s
126 17.183329 5 C s 39 -12.573209 2 C s
99 10.321247 4 C py 40 -8.750149 2 C px
70 -8.647805 3 C py 213 6.497513 8 O s
127 -6.146021 5 C px 128 6.163742 5 C py
Vector 147 Occ=0.000000D+00 E= 1.554491D+00
MO Center= 2.4D-01, 6.4D-01, -2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.995308 2 C s 39 11.051942 2 C s
155 -11.051868 6 C s 159 -9.486385 6 C s
74 5.654949 3 C py 101 -5.666820 4 C s
185 5.515336 7 C px 131 -5.197304 5 C px
102 5.121087 4 C px 189 4.967264 7 C px
Vector 148 Occ=0.000000D+00 E= 1.578252D+00
MO Center= 1.5D-01, 1.1D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.038664 7 C s 39 14.176604 2 C s
68 -10.245696 3 C s 160 9.647083 6 C px
130 -8.110193 5 C s 72 -6.999843 3 C s
10 6.586495 1 O s 40 6.309689 2 C px
126 6.248372 5 C s 132 6.193429 5 C py
Vector 149 Occ=0.000000D+00 E= 1.603840D+00
MO Center= -8.3D-01, 7.3D-01, 5.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.249142 6 C s 186 -9.202010 7 C py
41 -8.394599 2 C py 130 -8.148915 5 C s
184 -7.476271 7 C s 73 6.488219 3 C px
72 6.432910 3 C s 97 -6.129063 4 C s
128 5.645316 5 C py 213 -5.620333 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611298D+00
MO Center= 8.2D-01, 7.2D-03, -9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.513547 2 C s 186 -12.428726 7 C py
40 11.817212 2 C px 68 -9.800080 3 C s
213 -8.998710 8 O s 184 -8.270452 7 C s
126 7.672100 5 C s 10 7.053222 1 O s
43 -7.003140 2 C s 188 -4.993375 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637749D+00
MO Center= 4.2D-01, 2.6D-01, -5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.299481 2 C s 68 -17.297708 3 C s
184 -16.563780 7 C s 43 -10.864193 2 C s
97 10.064707 4 C s 130 -9.833589 5 C s
155 9.863182 6 C s 188 9.019582 7 C s
131 6.969937 5 C px 41 -5.770426 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647332D+00
MO Center= 2.8D-01, 1.3D-01, 4.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.364876 2 C s 188 9.004807 7 C s
155 8.703502 6 C s 184 -8.283715 7 C s
185 -7.828455 7 C px 130 -6.895625 5 C s
156 -6.153178 6 C px 101 5.949606 4 C s
41 4.778715 2 C py 70 4.412202 3 C py
Vector 153 Occ=0.000000D+00 E= 1.652751D+00
MO Center= 8.7D-02, 3.1D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.553884 2 C s 188 12.150153 7 C s
184 -12.028105 7 C s 185 -11.315441 7 C px
130 -11.040631 5 C s 155 10.751110 6 C s
156 -8.933077 6 C px 70 7.530007 3 C py
41 7.041447 2 C py 68 -6.852807 3 C s
Vector 154 Occ=0.000000D+00 E= 1.667895D+00
MO Center= 3.7D-01, 7.2D-01, -4.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.047046 6 C s 101 -12.576930 4 C s
155 -12.341829 6 C s 97 10.744035 4 C s
68 -10.590863 3 C s 72 9.770658 3 C s
73 8.559696 3 C px 184 7.802525 7 C s
45 7.040412 2 C py 102 6.549235 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700664D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.839015 5 C dxz 115 -2.406609 4 C dyz
173 2.026849 6 C dyz 86 1.505685 3 C dyz
113 -1.300074 4 C dxz 133 1.250338 5 C pz
104 -1.228674 4 C pz 191 1.212496 7 C pz
129 -1.196154 5 C pz 162 -1.191850 6 C pz
Vector 156 Occ=0.000000D+00 E= 1.714583D+00
MO Center= 9.3D-01, 1.1D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.585853 2 C s 130 18.768583 5 C s
188 -12.602291 7 C s 97 9.498180 4 C s
159 -9.044727 6 C s 155 8.649628 6 C s
131 -7.896389 5 C px 101 -7.494803 4 C s
126 -7.470632 5 C s 72 -6.758750 3 C s
Vector 157 Occ=0.000000D+00 E= 1.733755D+00
MO Center= 2.4D-01, -1.7D-01, -2.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -30.999090 7 C s 155 29.648549 6 C s
68 -28.232700 3 C s 39 26.770013 2 C s
126 -26.021511 5 C s 97 21.590952 4 C s
185 -12.154544 7 C px 40 11.018238 2 C px
213 -10.582768 8 O s 101 -10.464452 4 C s
Vector 158 Occ=0.000000D+00 E= 1.818184D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.771084 6 C s 72 5.974712 3 C s
43 -5.142822 2 C s 160 -5.055298 6 C px
73 4.642514 3 C px 45 4.309710 2 C py
131 4.299893 5 C px 130 -3.981448 5 C s
101 -3.268026 4 C s 126 3.174183 5 C s
Vector 159 Occ=0.000000D+00 E= 1.847608D+00
MO Center= -8.1D-02, -1.7D-01, 2.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.062740 2 C s 184 -14.628602 7 C s
126 -10.709925 5 C s 97 10.629342 4 C s
68 -10.548659 3 C s 186 -10.306214 7 C py
188 -8.612788 7 C s 155 8.242136 6 C s
40 7.907626 2 C px 157 7.172571 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899357D+00
MO Center= -2.7D-02, -7.7D-01, -6.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.761272 2 C s 68 -10.879978 3 C s
155 9.613622 6 C s 184 -6.382499 7 C s
186 -6.046684 7 C py 126 -5.841413 5 C s
213 -5.824173 8 O s 40 5.548050 2 C px
101 5.528805 4 C s 97 5.373423 4 C s
Vector 161 Occ=0.000000D+00 E= 1.938538D+00
MO Center= -1.1D+00, -6.5D-01, 9.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.769881 6 C s 43 -2.076721 2 C s
72 1.562713 3 C s 155 -1.567106 6 C s
130 -1.334000 5 C s 28 -1.283845 1 O dyz
73 1.281826 3 C px 68 1.190161 3 C s
83 1.148759 3 C dxy 172 1.140184 6 C dyy
Vector 162 Occ=0.000000D+00 E= 1.945354D+00
MO Center= 1.7D-01, -4.5D-01, -8.0D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.751190 6 C s 155 5.574607 6 C s
68 -4.216340 3 C s 43 4.046002 2 C s
39 3.691986 2 C s 126 -3.637772 5 C s
172 -2.859186 6 C dyy 73 -2.825896 3 C px
186 -2.476082 7 C py 40 2.443764 2 C px
Vector 163 Occ=0.000000D+00 E= 2.029793D+00
MO Center= -7.6D-01, 8.5D-02, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.673494 7 C s 68 -4.534899 3 C s
132 3.856889 5 C py 160 3.832972 6 C px
72 -3.783467 3 C s 130 -3.761777 5 C s
56 3.618288 2 C dyy 82 -3.334336 3 C dxx
97 3.258466 4 C s 161 2.984694 6 C py
Vector 164 Occ=0.000000D+00 E= 2.076682D+00
MO Center= -1.3D+00, -2.4D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.694388 2 C dxz 26 1.680800 1 O dxz
231 0.997697 8 O dyz 188 -0.908803 7 C s
43 0.837304 2 C s 112 0.793624 4 C dxy
83 0.783631 3 C dxy 84 -0.770347 3 C dxz
13 0.750335 1 O pz 68 0.732198 3 C s
Vector 165 Occ=0.000000D+00 E= 2.093594D+00
MO Center= 9.6D-01, 6.8D-01, -8.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.324097 6 C s 39 4.739806 2 C s
98 -4.680361 4 C px 186 -4.694930 7 C py
128 4.654416 5 C py 68 -4.421212 3 C s
184 -4.438011 7 C s 69 -4.224114 3 C px
141 4.172604 5 C dxy 157 3.596191 6 C py
Vector 166 Occ=0.000000D+00 E= 2.105575D+00
MO Center= -9.6D-01, -2.7D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.341824 2 C dyz 200 -1.941377 7 C dxz
101 -1.520596 4 C s 84 1.431942 3 C dxz
43 1.417071 2 C s 28 -1.397048 1 O dyz
144 -1.381527 5 C dyz 171 -1.379525 6 C dxz
86 1.181420 3 C dyz 113 1.124057 4 C dxz
Vector 167 Occ=0.000000D+00 E= 2.151936D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.125883 4 C s 68 -6.636436 3 C s
112 -5.855617 4 C dxy 83 -5.503247 3 C dxy
126 -4.186612 5 C s 141 -3.645240 5 C dxy
69 -3.581807 3 C px 39 3.101719 2 C s
159 -2.936309 6 C s 40 2.723820 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164384D+00
MO Center= 1.5D+00, 6.1D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.325591 5 C s 155 -8.677468 6 C s
97 -7.881834 4 C s 143 5.416542 5 C dyy
68 5.180184 3 C s 130 5.184353 5 C s
157 -5.055622 6 C py 39 -4.502362 2 C s
127 -4.346896 5 C px 99 4.163951 4 C py
Vector 169 Occ=0.000000D+00 E= 2.258280D+00
MO Center= -1.6D-01, -3.9D-01, 8.1D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.846988 4 C s 43 -9.220942 2 C s
155 8.924692 6 C s 68 -8.576530 3 C s
40 7.622685 2 C px 126 -7.585227 5 C s
97 6.811896 4 C s 188 6.526865 7 C s
186 -5.565983 7 C py 39 5.261940 2 C s
Vector 170 Occ=0.000000D+00 E= 2.367202D+00
MO Center= 1.5D-01, 3.5D-01, -8.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.732114 11 H s 114 -7.640337 4 C dyy
244 -6.912244 10 H s 112 -6.673964 4 C dxy
93 -6.217001 4 C s 83 -5.959495 3 C dxy
97 5.967929 4 C s 85 5.385802 3 C dyy
68 -4.693203 3 C s 64 4.620664 3 C s
Vector 171 Occ=0.000000D+00 E= 2.373947D+00
MO Center= -4.6D-01, -7.1D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.039632 11 H s 114 4.632324 4 C dyy
140 -4.506886 5 C dxx 93 3.895126 4 C s
264 3.895096 12 H s 112 3.779859 4 C dxy
97 -3.508056 4 C s 126 3.431554 5 C s
122 -3.292655 5 C s 244 2.652085 10 H s
Vector 172 Occ=0.000000D+00 E= 2.390878D+00
MO Center= -4.3D-01, 9.6D-04, -2.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.206089 5 C dxx 264 -7.150568 12 H s
122 6.580844 5 C s 130 6.507385 5 C s
172 -5.706501 6 C dyy 274 4.801909 13 H s
126 -4.734385 5 C s 151 -4.718200 6 C s
114 -4.634566 4 C dyy 93 -4.346086 4 C s
Vector 173 Occ=0.000000D+00 E= 2.505497D+00
MO Center= -1.0D+00, 1.7D-01, 7.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.126143 4 C s 10 9.808039 1 O s
140 9.491221 5 C dxx 43 9.051159 2 C s
264 -8.526410 12 H s 126 -7.638073 5 C s
97 7.350889 4 C s 234 -7.256399 9 H s
274 7.100633 13 H s 155 7.042019 6 C s
Vector 174 Occ=0.000000D+00 E= 2.543495D+00
MO Center= -1.0D+00, -3.4D-02, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.901710 1 O s 126 4.175390 5 C s
130 4.022179 5 C s 72 -3.545065 3 C s
39 -3.302184 2 C s 11 3.204303 1 O px
53 -3.145970 2 C dxx 140 -3.035092 5 C dxx
264 3.017528 12 H s 159 2.750980 6 C s
Vector 175 Occ=0.000000D+00 E= 2.632477D+00
MO Center= -7.6D-01, 4.3D-01, 5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.354253 3 C dxy 68 11.106067 3 C s
130 -10.477441 5 C s 97 -10.252076 4 C s
39 -10.042570 2 C s 126 9.902366 5 C s
244 9.802996 10 H s 112 9.033066 4 C dxy
254 -8.331132 11 H s 155 -8.163383 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701580D+00
MO Center= -5.9D-01, -9.6D-02, 4.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.094698 6 C dxy 10 -7.529546 1 O s
274 7.310919 13 H s 199 6.692382 7 C dxy
126 -6.124602 5 C s 264 -5.820780 12 H s
140 5.722800 5 C dxx 155 5.214411 6 C s
172 -4.107036 6 C dyy 188 3.848730 7 C s
Vector 177 Occ=0.000000D+00 E= 2.798168D+00
MO Center= 5.4D-01, 3.9D-01, -6.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.867378 5 C s 199 0.861599 7 C dxy
155 0.850288 6 C s 170 0.833854 6 C dxy
43 0.807455 2 C s 97 0.708893 4 C s
68 -0.672556 3 C s 213 -0.637933 8 O s
67 0.630392 3 C pz 130 0.620632 5 C s
Vector 178 Occ=0.000000D+00 E= 2.813480D+00
MO Center= -9.2D-01, -1.1D+00, 6.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.483276 6 C s 43 7.365742 2 C s
188 -6.926842 7 C s 159 -5.639836 6 C s
199 5.057739 7 C dxy 213 -4.812764 8 O s
126 -4.635762 5 C s 68 -4.384690 3 C s
170 4.339884 6 C dxy 40 3.843286 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835817D+00
MO Center= -8.0D-01, -1.4D+00, 6.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.436760 8 O s 186 6.473296 7 C py
10 -5.277457 1 O s 39 -5.289564 2 C s
215 4.699540 8 O py 180 -4.356202 7 C s
201 -4.266653 7 C dyy 40 -4.234205 2 C px
185 3.948670 7 C px 72 3.601600 3 C s
Vector 180 Occ=0.000000D+00 E= 2.944826D+00
MO Center= -1.4D+00, 1.0D-01, 8.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.336967 6 C s 101 5.964296 4 C s
188 5.812354 7 C s 189 4.436175 7 C px
54 -2.982349 2 C dxy 68 2.923552 3 C s
201 -2.635926 7 C dyy 44 -2.603813 2 C px
130 -2.534474 5 C s 213 2.494277 8 O s
Vector 181 Occ=0.000000D+00 E= 2.975371D+00
MO Center= 1.0D+00, 6.8D-01, -9.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.347497 7 C s 68 1.268331 3 C s
125 1.214345 5 C pz 101 1.206638 4 C s
67 -1.034580 3 C pz 121 -0.902647 5 C pz
159 -0.907154 6 C s 155 -0.885398 6 C s
97 -0.875152 4 C s 189 0.775592 7 C px
Vector 182 Occ=0.000000D+00 E= 2.990607D+00
MO Center= 1.2D+00, 8.0D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.835401 5 C s 213 -2.032329 8 O s
254 2.034446 11 H s 188 -1.826992 7 C s
264 1.816887 12 H s 184 1.556985 7 C s
274 1.375220 13 H s 244 1.277375 10 H s
40 -1.227832 2 C px 10 -1.202210 1 O s
Vector 183 Occ=0.000000D+00 E= 2.992220D+00
MO Center= 1.2D+00, 9.3D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.989056 5 C s 101 2.908205 4 C s
254 2.552895 11 H s 264 2.439963 12 H s
184 2.255576 7 C s 244 2.193601 10 H s
40 -2.042296 2 C px 213 -2.036799 8 O s
10 -1.944041 1 O s 68 1.650870 3 C s
Vector 184 Occ=0.000000D+00 E= 3.014412D+00
MO Center= 6.5D-02, -8.9D-03, -1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.253842 2 C pz 154 -0.976238 6 C pz
34 -0.890715 2 C pz 150 0.729110 6 C pz
67 -0.530859 3 C pz 200 0.460645 7 C dxz
84 0.436877 3 C dxz 183 0.434672 7 C pz
86 0.410825 3 C dyz 42 -0.397221 2 C pz
Vector 185 Occ=0.000000D+00 E= 3.068233D+00
MO Center= -1.4D-01, -4.2D-01, 2.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.465679 7 C pz 179 -1.002953 7 C pz
68 0.698470 3 C s 187 -0.658142 7 C pz
67 -0.654127 3 C pz 57 0.650500 2 C dyz
231 -0.651963 8 O dyz 200 -0.610516 7 C dxz
38 -0.605463 2 C pz 101 0.549503 4 C s
Vector 186 Occ=0.000000D+00 E= 3.134928D+00
MO Center= 1.1D+00, 4.7D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.916771 2 C s 186 -3.881249 7 C py
264 3.722525 12 H s 184 -3.463683 7 C s
244 -3.315090 10 H s 127 -3.105253 5 C px
130 2.894105 5 C s 274 2.867917 13 H s
254 -2.822468 11 H s 40 2.659913 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163969D+00
MO Center= 2.7D-01, 2.4D-01, -3.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.604961 2 C s 159 -6.776536 6 C s
189 4.259328 7 C px 160 3.561103 6 C px
155 2.848566 6 C s 190 -2.573442 7 C py
101 -2.160437 4 C s 186 -1.969560 7 C py
45 -1.838753 2 C py 274 1.840872 13 H s
Vector 188 Occ=0.000000D+00 E= 3.200948D+00
MO Center= 1.1D+00, 5.1D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.928603 6 C s 68 5.690151 3 C s
70 -3.834897 3 C py 244 3.793822 10 H s
274 3.728301 13 H s 157 3.620009 6 C py
39 -3.101614 2 C s 127 2.910672 5 C px
126 -2.890141 5 C s 254 -2.739029 11 H s
Vector 189 Occ=0.000000D+00 E= 3.255914D+00
MO Center= 5.3D-01, 4.0D-01, -5.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.868992 2 C s 138 -0.822479 5 C dyz
51 -0.777331 2 C dyz 78 0.661754 3 C dxz
107 -0.637110 4 C dxz 165 0.636772 6 C dxz
194 -0.623713 7 C dxz 80 0.548396 3 C dyz
57 0.538681 2 C dyz 39 0.515204 2 C s
Vector 190 Occ=0.000000D+00 E= 3.267541D+00
MO Center= 6.5D-01, 3.6D-01, -7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.751348 5 C dxz 183 0.707331 7 C pz
167 -0.637276 6 C dyz 109 0.621221 4 C dyz
49 -0.603154 2 C dxz 68 -0.565248 3 C s
80 0.539936 3 C dyz 84 0.528381 3 C dxz
107 0.499512 4 C dxz 78 -0.478328 3 C dxz
Vector 191 Occ=0.000000D+00 E= 3.298203D+00
MO Center= 6.6D-01, 3.5D-01, -7.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.927100 5 C pz 154 0.885696 6 C pz
67 -0.876126 3 C pz 38 0.868951 2 C pz
96 0.849865 4 C pz 115 -0.787478 4 C dyz
202 -0.753522 7 C dyz 173 0.736427 6 C dyz
55 0.705796 2 C dxz 142 0.704669 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328703D+00
MO Center= -4.1D-01, 5.3D-02, 2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.954710 1 O s 43 5.409094 2 C s
159 -4.808509 6 C s 213 4.106938 8 O s
14 -2.987535 1 O s 68 -2.557112 3 C s
189 1.857038 7 C px 27 -1.747627 1 O dyy
45 -1.693175 2 C py 29 -1.636382 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.407744D+00
MO Center= 4.8D-01, 2.5D-01, -5.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.347971 1 O s 97 -2.350309 4 C s
159 -2.306859 6 C s 43 1.851990 2 C s
155 -1.604237 6 C s 184 -1.554036 7 C s
101 1.542946 4 C s 213 1.392158 8 O s
72 1.191264 3 C s 132 -1.118866 5 C py
Vector 194 Occ=0.000000D+00 E= 3.425160D+00
MO Center= 2.2D-01, 1.2D-01, -3.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.824745 8 O s 10 4.604446 1 O s
43 4.302034 2 C s 126 3.672452 5 C s
159 -2.652661 6 C s 157 -2.232445 6 C py
14 -2.177721 1 O s 186 2.117680 7 C py
39 -1.913003 2 C s 189 1.899422 7 C px
Vector 195 Occ=0.000000D+00 E= 3.478930D+00
MO Center= 6.6D-01, 1.5D-01, -6.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.140115 7 C s 43 3.645439 2 C s
68 -3.593377 3 C s 213 3.395267 8 O s
186 2.328014 7 C py 160 2.151339 6 C px
70 2.000059 3 C py 157 -1.704650 6 C py
155 -1.685384 6 C s 131 -1.555716 5 C px
Vector 196 Occ=0.000000D+00 E= 3.481999D+00
MO Center= 7.5D-01, 4.8D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.096879 2 C s 68 -3.909059 3 C s
39 2.803458 2 C s 155 2.480896 6 C s
126 -2.324701 5 C s 188 -2.274730 7 C s
213 -2.105655 8 O s 97 2.073770 4 C s
10 2.038987 1 O s 40 1.902572 2 C px
Vector 197 Occ=0.000000D+00 E= 3.490571D+00
MO Center= 3.0D-02, -4.2D-01, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.112167 8 O s 155 10.695111 6 C s
39 9.010093 2 C s 68 -8.721584 3 C s
126 -8.568952 5 C s 188 -7.624252 7 C s
43 7.208771 2 C s 186 -6.666423 7 C py
184 -6.380070 7 C s 40 5.067639 2 C px
Vector 198 Occ=0.000000D+00 E= 3.492253D+00
MO Center= 6.6D-01, 5.4D-01, -7.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.080808 2 C s 68 -2.768882 3 C s
213 -2.253266 8 O s 155 2.159655 6 C s
39 2.042168 2 C s 188 -1.958676 7 C s
126 -1.679115 5 C s 10 1.654957 1 O s
97 1.620157 4 C s 101 -1.514170 4 C s
Vector 199 Occ=0.000000D+00 E= 3.504205D+00
MO Center= 2.9D-01, 2.2D-01, -4.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.571005 1 O s 43 7.262427 2 C s
97 6.838028 4 C s 184 -6.749210 7 C s
68 -5.627839 3 C s 40 5.120233 2 C px
213 -5.047065 8 O s 155 5.014238 6 C s
159 -4.324549 6 C s 185 -3.635112 7 C px
Vector 200 Occ=0.000000D+00 E= 3.535574D+00
MO Center= 3.5D-01, -1.5D-01, -4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.171001 2 C s 126 -1.057619 5 C s
213 -0.966924 8 O s 165 -0.962086 6 C dxz
196 0.821126 7 C dyz 51 -0.788002 2 C dyz
57 0.783096 2 C dyz 171 0.699568 6 C dxz
186 -0.694184 7 C py 194 0.621113 7 C dxz
Vector 201 Occ=0.000000D+00 E= 3.562457D+00
MO Center= 6.6D-01, 6.5D-01, -7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.317205 2 C s 213 -5.230294 8 O s
186 -4.535937 7 C py 40 4.459345 2 C px
184 -4.290036 7 C s 126 -4.086929 5 C s
43 4.043792 2 C s 10 3.810484 1 O s
70 3.291223 3 C py 68 -2.720134 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566220D+00
MO Center= 4.9D-01, 4.0D-01, -6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.461743 4 C s 39 5.164448 2 C s
97 4.505759 4 C s 126 -4.411832 5 C s
10 3.806673 1 O s 159 3.368871 6 C s
43 2.530417 2 C s 155 -2.530254 6 C s
14 -2.421475 1 O s 213 -2.172738 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575016D+00
MO Center= 3.9D-01, 4.7D-01, -3.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.113913 3 C s 103 3.062903 4 C py
39 -2.867797 2 C s 130 2.779702 5 C s
70 -2.593390 3 C py 99 2.363023 4 C py
159 2.095463 6 C s 41 -2.054753 2 C py
184 -2.056515 7 C s 188 -1.849233 7 C s
Vector 204 Occ=0.000000D+00 E= 3.576664D+00
MO Center= 4.2D-01, 4.0D-01, -5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.116256 3 C s 103 3.089964 4 C py
130 2.978828 5 C s 101 -2.837921 4 C s
159 2.533809 6 C s 184 -2.236406 7 C s
70 -2.131639 3 C py 41 -2.042120 2 C py
39 -1.903300 2 C s 274 1.894169 13 H s
Vector 205 Occ=0.000000D+00 E= 3.590509D+00
MO Center= 1.1D+00, -6.8D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.631404 2 C s 155 -5.589451 6 C s
159 -5.480042 6 C s 160 4.469686 6 C px
130 4.335167 5 C s 72 -4.109098 3 C s
126 3.835016 5 C s 131 -3.734783 5 C px
157 -3.653292 6 C py 213 3.612932 8 O s
Vector 206 Occ=0.000000D+00 E= 3.675148D+00
MO Center= 5.1D-01, 2.9D-01, -5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.404989 8 O s 72 4.365086 3 C s
186 -4.330084 7 C py 40 4.210599 2 C px
68 -3.794041 3 C s 188 -3.638967 7 C s
132 -3.450475 5 C py 39 3.271433 2 C s
102 2.782655 4 C px 126 -2.743562 5 C s
Vector 207 Occ=0.000000D+00 E= 3.682826D+00
MO Center= 6.3D-01, 1.7D-01, -7.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.377298 6 C s 43 -4.960991 2 C s
130 -2.938518 5 C s 40 -2.584689 2 C px
45 2.538317 2 C py 101 -2.448171 4 C s
127 2.290239 5 C px 189 -2.111025 7 C px
97 2.059113 4 C s 73 2.028313 3 C px
Vector 208 Occ=0.000000D+00 E= 3.710168D+00
MO Center= 2.0D-01, 3.3D-01, -3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.049052 4 C s 184 -1.447671 7 C s
126 -1.431958 5 C s 68 -1.372236 3 C s
202 -1.300159 7 C dyz 159 1.262876 6 C s
155 1.221529 6 C s 196 1.224895 7 C dyz
72 1.183584 3 C s 101 -1.067624 4 C s
Vector 209 Occ=0.000000D+00 E= 3.725472D+00
MO Center= 6.5D-01, -8.7D-02, -6.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.280789 7 C dxz 194 1.173232 7 C dxz
138 -0.787495 5 C dyz 171 -0.767888 6 C dxz
109 -0.692916 4 C dyz 115 0.693261 4 C dyz
158 0.691376 6 C pz 144 0.682518 5 C dyz
86 -0.647749 3 C dyz 165 0.643183 6 C dxz
Vector 210 Occ=0.000000D+00 E= 3.739921D+00
MO Center= 8.2D-01, 3.6D-01, -9.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.198262 2 C dxz 49 -0.969543 2 C dxz
142 -0.947761 5 C dxz 173 -0.922269 6 C dyz
184 0.923931 7 C s 97 -0.867373 4 C s
129 0.868251 5 C pz 136 0.832708 5 C dxz
167 0.827691 6 C dyz 115 0.743158 4 C dyz
Vector 211 Occ=0.000000D+00 E= 3.746201D+00
MO Center= -2.2D-01, -1.4D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.394653 7 C s 97 7.736395 4 C s
101 -5.559005 4 C s 126 -5.540018 5 C s
155 5.484293 6 C s 68 -4.766461 3 C s
274 4.343577 13 H s 130 -4.175612 5 C s
72 4.137797 3 C s 159 4.030105 6 C s
Vector 212 Occ=0.000000D+00 E= 3.756499D+00
MO Center= 5.4D-01, 2.8D-01, -7.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.669265 2 C s 68 -3.045426 3 C s
97 2.812123 4 C s 184 -2.144335 7 C s
186 -2.023397 7 C py 244 -1.910491 10 H s
264 -1.868656 12 H s 10 -1.477559 1 O s
64 1.475056 3 C s 72 1.446245 3 C s
Vector 213 Occ=0.000000D+00 E= 3.763559D+00
MO Center= 4.3D-01, 3.5D-01, -4.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.994938 7 C s 39 -1.811635 2 C s
68 1.657057 3 C s 97 -1.592753 4 C s
72 -1.290606 3 C s 130 1.268849 5 C s
186 1.167682 7 C py 101 1.128687 4 C s
159 -1.110009 6 C s 264 1.109893 12 H s
Vector 214 Occ=0.000000D+00 E= 3.807080D+00
MO Center= 4.6D-01, 4.8D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.070231 5 C s 97 14.801854 4 C s
155 10.299599 6 C s 68 -8.746496 3 C s
184 -6.524435 7 C s 99 -6.279980 4 C py
127 6.189434 5 C px 39 5.719931 2 C s
157 4.557042 6 C py 69 -4.288177 3 C px
Vector 215 Occ=0.000000D+00 E= 3.864057D+00
MO Center= 5.7D-01, -6.8D-02, -6.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.510034 6 C s 184 -6.385744 7 C s
185 -4.273027 7 C px 39 3.960732 2 C s
254 3.487670 11 H s 130 -3.250383 5 C s
156 -3.080004 6 C px 244 -3.005024 10 H s
114 -2.793731 4 C dyy 126 -2.598325 5 C s
Vector 216 Occ=0.000000D+00 E= 3.867786D+00
MO Center= 5.6D-01, 2.9D-01, -6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.734926 2 C dxz 202 -1.679204 7 C dyz
142 1.640842 5 C dxz 173 1.468813 6 C dyz
86 1.445658 3 C dyz 115 -1.437493 4 C dyz
71 -1.045180 3 C pz 129 -1.017002 5 C pz
100 0.983801 4 C pz 42 0.960117 2 C pz
Vector 217 Occ=0.000000D+00 E= 3.883875D+00
MO Center= 7.4D-01, 5.1D-01, -7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.251617 3 C s 39 -5.309267 2 C s
97 -4.809343 4 C s 130 4.419448 5 C s
188 -4.067195 7 C s 122 -3.335177 5 C s
98 3.253114 4 C px 156 2.983421 6 C px
41 -2.916260 2 C py 143 -2.615210 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.897538D+00
MO Center= -1.1D-01, 5.9D-01, -3.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.629812 2 C s 126 -3.119871 5 C s
68 -3.096252 3 C s 97 2.949229 4 C s
184 -2.708504 7 C s 155 2.401111 6 C s
40 2.029647 2 C px 186 -2.005730 7 C py
70 1.643865 3 C py 99 -1.645640 4 C py
Vector 219 Occ=0.000000D+00 E= 3.915050D+00
MO Center= 3.0D-01, 5.1D-01, -3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.493057 3 C s 39 9.218709 2 C s
126 -8.141022 5 C s 155 7.950264 6 C s
97 7.852120 4 C s 184 -7.610314 7 C s
70 5.270319 3 C py 40 4.748929 2 C px
127 4.453739 5 C px 264 -4.108782 12 H s
Vector 220 Occ=0.000000D+00 E= 3.924343D+00
MO Center= 3.9D-01, 3.0D-01, -4.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.966851 7 C s 39 5.641799 2 C s
186 -4.459391 7 C py 72 -3.893129 3 C s
132 3.551474 5 C py 160 3.509344 6 C px
112 -3.213694 4 C dxy 54 -3.189639 2 C dxy
40 3.164331 2 C px 68 -3.014384 3 C s
Vector 221 Occ=0.000000D+00 E= 3.970055D+00
MO Center= -1.5D+00, 7.6D-01, 8.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.861573 2 C s 184 -1.655680 7 C s
57 1.641946 2 C dyz 155 1.526565 6 C s
68 -1.467676 3 C s 97 1.152671 4 C s
101 1.128669 4 C s 40 1.113583 2 C px
126 -1.067688 5 C s 186 -1.065095 7 C py
Vector 222 Occ=0.000000D+00 E= 4.026914D+00
MO Center= 6.1D-01, 3.4D-01, -7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.440342 7 C s 39 16.845541 2 C s
68 -13.095313 3 C s 97 12.989579 4 C s
155 12.905138 6 C s 126 -11.950697 5 C s
112 8.464973 4 C dxy 186 -7.555911 7 C py
40 7.437073 2 C px 170 -6.994868 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.058700D+00
MO Center= 5.0D-01, 3.0D-01, -5.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.287138 7 C s 72 5.050038 3 C s
132 -4.362239 5 C py 159 -4.213580 6 C s
54 -3.829070 2 C dxy 102 3.490393 4 C px
141 -3.290819 5 C dxy 43 3.002705 2 C s
128 2.706053 5 C py 185 2.682163 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097439D+00
MO Center= 1.2D+00, 1.3D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.671554 10 H pz 269 0.611905 12 H pz
259 0.601476 11 H pz 252 -0.547413 10 H pz
80 -0.476914 3 C dyz 272 -0.469035 12 H pz
86 0.458790 3 C dyz 262 -0.449551 11 H pz
130 0.438138 5 C s 136 -0.424044 5 C dxz
Vector 225 Occ=0.000000D+00 E= 4.138566D+00
MO Center= 9.3D-01, 1.2D+00, -9.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.811964 10 H pz 252 -0.721366 10 H pz
269 -0.705904 12 H pz 142 -0.697180 5 C dxz
136 0.677309 5 C dxz 272 0.621434 12 H pz
86 0.616370 3 C dyz 80 -0.574793 3 C dyz
78 0.425522 3 C dxz 84 -0.409327 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163319D+00
MO Center= 1.5D+00, 9.6D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.856301 11 H pz 115 0.801788 4 C dyz
262 -0.796026 11 H pz 109 -0.715837 4 C dyz
279 -0.639806 13 H pz 173 0.586707 6 C dyz
167 -0.577798 6 C dyz 282 0.566761 13 H pz
86 -0.397860 3 C dyz 113 0.354619 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.181825D+00
MO Center= -5.4D-01, 4.7D-01, 2.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.390382 2 C s 68 6.408294 3 C s
130 6.019381 5 C s 155 -5.418490 6 C s
97 -4.895142 4 C s 126 4.759876 5 C s
39 -3.972486 2 C s 188 -3.588923 7 C s
101 -3.479879 4 C s 159 -3.141436 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189973D+00
MO Center= 1.9D+00, -2.4D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.386769 2 C s 68 1.192057 3 C s
130 1.189424 5 C s 155 -1.042435 6 C s
97 -0.944995 4 C s 126 0.861456 5 C s
39 -0.820189 2 C s 279 0.820169 13 H pz
282 -0.757019 13 H pz 188 -0.727036 7 C s
Vector 229 Occ=0.000000D+00 E= 4.212014D+00
MO Center= 1.6D-01, 1.9D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.930513 2 C s 126 -11.451636 5 C s
68 -10.575084 3 C s 155 10.237988 6 C s
184 -9.174342 7 C s 97 9.055851 4 C s
159 -5.273890 6 C s 70 4.465904 3 C py
43 4.205832 2 C s 40 4.109772 2 C px
Vector 230 Occ=0.000000D+00 E= 4.249365D+00
MO Center= 3.0D-01, 7.9D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.856704 4 C s 184 -5.145753 7 C s
254 5.019367 11 H s 68 -4.961193 3 C s
93 -4.153484 4 C s 112 -3.886247 4 C dxy
114 -3.811240 4 C dyy 39 3.484237 2 C s
43 3.303846 2 C s 101 -3.099841 4 C s
Vector 231 Occ=0.000000D+00 E= 4.265879D+00
MO Center= 7.3D-01, 4.5D-01, -8.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.956862 4 C s 126 -3.952968 5 C s
264 -3.709886 12 H s 140 3.444189 5 C dxx
254 2.986348 11 H s 114 -2.849695 4 C dyy
244 2.708033 10 H s 122 2.606673 5 C s
274 -2.544626 13 H s 83 2.243923 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286725D+00
MO Center= 6.5D-01, 4.8D-01, -8.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.862673 6 C s 126 8.553423 5 C s
184 7.367971 7 C s 39 -5.310151 2 C s
274 -5.248693 13 H s 97 -5.051206 4 C s
188 4.917065 7 C s 140 -4.524631 5 C dxx
151 4.437570 6 C s 264 4.389046 12 H s
Vector 233 Occ=0.000000D+00 E= 4.326610D+00
MO Center= 3.3D-01, 1.8D-01, -4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.115840 4 C s 68 4.681467 3 C s
184 3.805829 7 C s 170 3.715374 6 C dxy
159 -3.437043 6 C s 101 2.971743 4 C s
126 2.851483 5 C s 39 -2.765704 2 C s
155 -2.742734 6 C s 199 2.586658 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.374618D+00
MO Center= 8.9D-01, 7.1D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.072535 4 C s 68 -7.236713 3 C s
43 5.195025 2 C s 101 -5.124729 4 C s
64 4.207446 3 C s 126 -4.078929 5 C s
155 4.086548 6 C s 93 -4.001274 4 C s
184 -4.007371 7 C s 82 3.467266 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.405968D+00
MO Center= -2.1D-01, 6.3D-01, -1.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.225031 3 C s 126 7.742163 5 C s
39 -5.584814 2 C s 155 -5.512681 6 C s
97 -5.043884 4 C s 130 -3.541934 5 C s
93 3.059240 4 C s 41 -3.027124 2 C py
122 -2.774212 5 C s 159 -2.492688 6 C s
Vector 236 Occ=0.000000D+00 E= 4.426264D+00
MO Center= 1.5D+00, 9.5D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.434629 4 C s 128 -4.576293 5 C py
126 -4.321952 5 C s 72 -4.071574 3 C s
99 -4.066666 4 C py 143 3.020917 5 C dyy
93 -2.746289 4 C s 111 -2.729853 4 C dxx
102 -2.607088 4 C px 132 2.552372 5 C py
Vector 237 Occ=0.000000D+00 E= 4.432486D+00
MO Center= -8.0D-01, 1.1D+00, 3.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.620279 3 C s 101 -4.338629 4 C s
39 -3.482408 2 C s 40 -3.326445 2 C px
69 2.927824 3 C px 10 -2.724030 1 O s
98 2.544629 4 C px 170 -2.420456 6 C dxy
43 2.334160 2 C s 184 2.322618 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508856D+00
MO Center= 4.8D-01, 4.3D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.575215 2 C s 159 -7.281033 6 C s
155 5.890564 6 C s 188 -5.677094 7 C s
39 -5.355232 2 C s 126 -4.963657 5 C s
130 4.845999 5 C s 128 4.547682 5 C py
41 -4.521222 2 C py 69 -4.426481 3 C px
Vector 239 Occ=0.000000D+00 E= 4.535857D+00
MO Center= 7.6D-01, 7.7D-02, -8.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.434643 3 C s 130 -4.658234 5 C s
41 -4.537566 2 C py 128 4.341923 5 C py
274 4.271067 13 H s 83 4.121242 3 C dxy
185 4.105466 7 C px 98 -4.026000 4 C px
264 -3.788836 12 H s 73 3.754098 3 C px
Vector 240 Occ=0.000000D+00 E= 4.579351D+00
MO Center= 4.6D-01, 6.9D-02, -5.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.025718 11 H s 112 -5.212376 4 C dxy
114 -5.152788 4 C dyy 264 -4.239766 12 H s
140 4.142317 5 C dxx 244 -4.084515 10 H s
184 -3.974919 7 C s 83 -3.873922 3 C dxy
85 3.338384 3 C dyy 159 -3.163861 6 C s
Vector 241 Occ=0.000000D+00 E= 4.729649D+00
MO Center= 3.2D-01, 2.4D-01, -4.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.531935 7 C s 39 7.452792 2 C s
56 -7.095063 2 C dyy 122 6.242829 5 C s
93 -6.183769 4 C s 199 -6.060503 7 C dxy
64 5.849426 3 C s 151 -5.574752 6 C s
126 -5.477105 5 C s 143 5.437096 5 C dyy
Vector 242 Occ=0.000000D+00 E= 4.839123D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.865857 4 C s 126 2.660845 5 C s
244 2.572731 10 H s 159 2.461268 6 C s
264 -2.371203 12 H s 188 -2.147182 7 C s
83 2.128004 3 C dxy 68 -1.985597 3 C s
160 -1.986752 6 C px 189 -1.900308 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881214D+00
MO Center= 4.1D-01, 7.9D-01, -4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.601833 3 C s 188 -4.689335 7 C s
155 -4.455004 6 C s 43 4.315525 2 C s
130 4.129259 5 C s 170 3.662655 6 C dxy
83 -3.264182 3 C dxy 101 -2.490841 4 C s
40 -2.472045 2 C px 274 2.240787 13 H s
Vector 244 Occ=0.000000D+00 E= 5.070282D+00
MO Center= 9.1D-01, -1.8D-01, -9.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.946556 6 C dxy 39 -2.182444 2 C s
274 1.999366 13 H s 264 -1.960943 12 H s
35 1.746027 2 C s 199 1.711506 7 C dxy
130 -1.692090 5 C s 254 -1.682238 11 H s
101 -1.636944 4 C s 85 -1.573266 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.188906D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.507764 1 O pz 5 -1.213635 1 O pz
13 -1.063005 1 O pz 188 -0.854486 7 C s
43 0.796718 2 C s 46 -0.778780 2 C pz
72 0.670003 3 C s 17 0.547480 1 O pz
102 0.445226 4 C px 212 0.389972 8 O pz
Vector 246 Occ=0.000000D+00 E= 5.231903D+00
MO Center= 4.9D-01, 5.4D-01, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.525382 2 C s 159 -4.965107 6 C s
189 2.072427 7 C px 37 -1.907402 2 C py
54 -1.836294 2 C dxy 66 -1.622142 3 C py
190 -1.390583 7 C py 131 -1.336875 5 C px
199 1.297941 7 C dxy 95 -1.240902 4 C py
Vector 247 Occ=0.000000D+00 E= 5.255938D+00
MO Center= 9.7D-01, 9.9D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.135768 5 C s 73 -1.669755 3 C px
161 -1.647085 6 C py 131 -1.462379 5 C px
65 1.440802 3 C px 83 -1.413927 3 C dxy
94 1.372616 4 C px 74 1.292298 3 C py
112 -1.292282 4 C dxy 159 -1.223411 6 C s
Vector 248 Occ=0.000000D+00 E= 5.314857D+00
MO Center= -8.5D-01, -1.9D+00, 7.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.539395 8 O pz 191 -1.344493 7 C pz
208 -1.229574 8 O pz 46 1.083294 2 C pz
216 -1.057849 8 O pz 220 0.708094 8 O pz
162 0.689418 6 C pz 75 -0.555153 3 C pz
9 -0.434925 1 O pz 187 0.411938 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.364654D+00
MO Center= 1.2D+00, 6.2D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.196575 2 C s 114 -3.858078 4 C dyy
159 -3.679672 6 C s 140 3.341856 5 C dxx
254 2.939098 11 H s 83 -2.583598 3 C dxy
85 2.509847 3 C dyy 170 2.509684 6 C dxy
264 -2.352516 12 H s 93 -2.252195 4 C s
Vector 250 Occ=0.000000D+00 E= 5.382718D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.008136 5 C dxx 112 3.798289 4 C dxy
264 3.263035 12 H s 254 -2.937798 11 H s
172 2.849013 6 C dyy 43 2.544844 2 C s
159 -2.462690 6 C s 122 -2.132450 5 C s
141 -2.055272 5 C dxy 114 2.029482 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641262D+00
MO Center= -5.0D-01, -1.5D+00, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.888925 7 C s 43 4.126471 2 C s
185 -3.921391 7 C px 159 -3.721675 6 C s
189 3.733365 7 C px 41 3.569989 2 C py
160 3.474548 6 C px 72 -3.411705 3 C s
156 -3.280909 6 C px 155 2.369524 6 C s
Vector 252 Occ=0.000000D+00 E= 5.906041D+00
MO Center= -1.9D+00, 3.1D-01, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.890290 7 C s 186 3.093546 7 C py
40 -2.959659 2 C px 155 -2.730084 6 C s
68 2.653895 3 C s 188 -2.626108 7 C s
39 -2.427202 2 C s 83 -2.379562 3 C dxy
43 2.260419 2 C s 130 2.108310 5 C s
Vector 253 Occ=0.000000D+00 E= 6.270411D+00
MO Center= -1.9D+00, 1.4D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.078861 3 C dxy 72 2.002473 3 C s
188 -1.924529 7 C s 68 -1.848776 3 C s
56 -1.826784 2 C dyy 159 1.817160 6 C s
101 -1.594093 4 C s 7 -1.451083 1 O px
97 1.372807 4 C s 8 1.359052 1 O py
Vector 254 Occ=0.000000D+00 E= 6.533763D+00
MO Center= -7.7D-01, -1.5D+00, 6.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.612311 3 C s 199 -4.515768 7 C dxy
39 4.262663 2 C s 101 4.015288 4 C s
155 3.907687 6 C s 43 -3.702019 2 C s
184 -3.326896 7 C s 40 3.302327 2 C px
170 -2.982192 6 C dxy 126 -2.839782 5 C s
Vector 255 Occ=0.000000D+00 E= 7.038967D+00
MO Center= -1.3D+00, -1.2D+00, 1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.344891 8 O dxz 22 1.209609 1 O dyz
28 -0.717569 1 O dyz 225 -0.703252 8 O dyz
229 -0.687005 8 O dxz 231 0.355700 8 O dyz
200 0.314894 7 C dxz 188 0.194947 7 C s
242 0.171758 9 H pz 171 0.166784 6 C dxz
Vector 256 Occ=0.000000D+00 E= 7.070784D+00
MO Center= -1.7D+00, -6.3D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.507786 1 O dyz 223 -0.942923 8 O dxz
28 -0.931895 1 O dyz 225 0.739695 8 O dyz
57 0.560152 2 C dyz 229 0.502552 8 O dxz
231 -0.400058 8 O dyz 20 0.388541 1 O dxz
200 -0.380225 7 C dxz 84 0.311594 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.095311D+00
MO Center= -2.1D+00, 5.1D-02, 1.7D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.859917 1 O dxz 26 -1.191677 1 O dxz
55 -0.573222 2 C dxz 223 0.453487 8 O dxz
22 -0.369582 1 O dyz 43 -0.332623 2 C s
225 0.317596 8 O dyz 229 -0.252390 8 O dxz
28 0.244961 1 O dyz 13 -0.243418 1 O pz
Vector 258 Occ=0.000000D+00 E= 7.143638D+00
MO Center= -7.6D-01, -2.1D+00, 7.0D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.340511 7 C dxy 170 1.882325 6 C dxy
56 1.437926 2 C dyy 130 1.424107 5 C s
68 -1.218669 3 C s 126 -1.171539 5 C s
83 -1.147500 3 C dxy 198 -1.084258 7 C dxx
112 -1.036037 4 C dxy 226 0.945581 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295838D+00
MO Center= -8.7D-01, -1.9D+00, 7.9D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.686245 8 O dyz 231 -1.219302 8 O dyz
223 0.931849 8 O dxz 202 -0.842468 7 C dyz
229 -0.672899 8 O dxz 55 0.546769 2 C dxz
20 -0.540687 1 O dxz 200 -0.496954 7 C dxz
216 -0.475980 8 O pz 26 0.433713 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.396625D+00
MO Center= -1.9D+00, -2.5D-01, 1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.182314 1 O s 184 -1.723234 7 C s
54 1.643242 2 C dxy 12 1.584381 1 O py
188 1.490511 7 C s 234 -1.367533 9 H s
19 -1.333664 1 O dxy 39 -1.321276 2 C s
101 -1.322410 4 C s 25 1.182668 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507517D+00
MO Center= -1.8D+00, -3.9D-01, 1.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.592277 1 O s 40 2.154925 2 C px
35 -2.056097 2 C s 68 -1.968789 3 C s
11 1.796616 1 O px 53 -1.790068 2 C dxx
244 -1.556014 10 H s 130 1.473137 5 C s
85 1.439927 3 C dyy 64 1.399642 3 C s
Vector 262 Occ=0.000000D+00 E= 7.570878D+00
MO Center= -1.2D+00, -1.3D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.547000 6 C s 54 2.487344 2 C dxy
201 1.564760 7 C dyy 43 -1.393092 2 C s
101 -1.288349 4 C s 155 -1.218461 6 C s
198 -1.215154 7 C dxx 39 1.136910 2 C s
25 1.123245 1 O dxy 19 -1.107091 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.635198D+00
MO Center= -1.7D+00, -6.2D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.635433 8 O s 184 3.752597 7 C s
155 -3.396998 6 C s 39 -3.197697 2 C s
10 -3.068936 1 O s 186 3.070240 7 C py
43 -2.469663 2 C s 101 2.391266 4 C s
126 2.125454 5 C s 234 2.038828 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721559D+00
MO Center= -1.6D+00, -8.7D-01, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.847946 8 O s 68 6.093150 3 C s
155 -5.729914 6 C s 39 -5.574400 2 C s
184 4.861899 7 C s 40 -4.579655 2 C px
186 4.298085 7 C py 130 -3.965415 5 C s
10 -3.885182 1 O s 188 3.703217 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777712D+00
MO Center= 8.6D-01, 7.4D-01, -9.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.813791 4 C s 64 3.607201 3 C s
122 3.534726 5 C s 39 2.836431 2 C s
97 2.742822 4 C s 151 2.482941 6 C s
126 2.228687 5 C s 155 2.081528 6 C s
101 1.953205 4 C s 35 1.863976 2 C s
Vector 266 Occ=0.000000D+00 E= 8.882700D+00
MO Center= 4.7D-01, 3.6D-01, -5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.950310 3 C s 39 3.860484 2 C s
151 -3.490093 6 C s 122 -3.284169 5 C s
35 3.224303 2 C s 126 -2.839211 5 C s
68 2.100993 3 C s 155 -1.907673 6 C s
81 -1.708937 3 C dzz 76 -1.694391 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.931787D+00
MO Center= 2.9D-01, -2.0D-01, -3.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.653716 7 C s 93 -3.227188 4 C s
39 3.034876 2 C s 184 2.887431 7 C s
151 2.790055 6 C s 35 2.685737 2 C s
155 2.563384 6 C s 101 2.371950 4 C s
188 2.266706 7 C s 195 -2.087138 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090412D+00
MO Center= 5.8D-01, 1.5D-01, -6.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.060264 7 C s 188 -5.455235 7 C s
97 5.149268 4 C s 101 -4.587361 4 C s
39 -3.656681 2 C s 180 3.453338 7 C s
93 3.276074 4 C s 43 3.236693 2 C s
130 3.095315 5 C s 155 -3.081926 6 C s
Vector 269 Occ=0.000000D+00 E= 9.133760D+00
MO Center= 4.8D-01, 3.3D-01, -5.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.168430 6 C s 43 -6.019077 2 C s
68 -5.961551 3 C s 39 5.661483 2 C s
130 -5.636904 5 C s 155 -4.764825 6 C s
126 4.416433 5 C s 72 3.703720 3 C s
64 -2.893131 3 C s 45 2.818396 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231455D+00
MO Center= 6.8D-01, 3.3D-01, -7.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.825214 4 C s 126 -6.811852 5 C s
68 -6.740206 3 C s 184 -6.721899 7 C s
155 6.465470 6 C s 39 6.341063 2 C s
130 3.099377 5 C s 101 -2.863445 4 C s
188 -2.777302 7 C s 43 2.617763 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791353D+01
MO Center= -1.9D+00, -3.0D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.815545 1 O s 10 5.408161 1 O s
43 3.841890 2 C s 209 3.680339 8 O s
159 -3.073880 6 C s 213 3.035698 8 O s
18 -2.918863 1 O dxx 23 -2.927470 1 O dzz
21 -2.909037 1 O dyy 14 -2.792136 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808413D+01
MO Center= -1.1D+00, -1.6D+00, 9.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.587291 8 O s 209 6.491306 8 O s
39 -4.887499 2 C s 10 -4.436913 1 O s
184 4.269027 7 C s 155 -3.981568 6 C s
68 3.649515 3 C s 6 -3.441779 1 O s
186 3.389489 7 C py 126 3.054041 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478846D+01
MO Center= 7.6D-01, 3.5D-01, -8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.159682 2 C s 151 2.981795 6 C s
155 2.971821 6 C s 93 2.918836 4 C s
64 2.690306 3 C s 97 2.679225 4 C s
122 2.684440 5 C s 68 2.525462 3 C s
126 2.514792 5 C s 184 2.371359 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594812D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.599161 4 C s 155 -5.042386 6 C s
151 -4.224504 6 C s 93 3.837717 4 C s
101 -3.744166 4 C s 188 -3.410557 7 C s
147 3.127247 6 C s 89 -2.958903 4 C s
159 2.837461 6 C s 64 2.235701 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599894D+01
MO Center= 2.3D-01, 8.0D-01, -2.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.548004 6 C s 68 6.154508 3 C s
184 -5.485828 7 C s 155 4.557472 6 C s
64 4.362681 3 C s 72 -4.104562 3 C s
101 3.992657 4 C s 60 -3.448009 3 C s
126 -3.442406 5 C s 97 -3.298054 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603520D+01
MO Center= 1.1D+00, -2.6D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.321556 5 C s 43 5.894636 2 C s
130 5.669876 5 C s 184 5.579448 7 C s
122 -4.373956 5 C s 188 -4.303506 7 C s
180 3.668088 7 C s 118 3.430821 5 C s
39 -3.196044 2 C s 176 -2.935935 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613797D+01
MO Center= -1.1D-01, 2.7D-01, -2.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.907757 2 C s 130 -5.975593 5 C s
43 -5.298288 2 C s 188 5.301758 7 C s
35 4.425853 2 C s 31 -3.596166 2 C s
155 -3.340396 6 C s 101 3.054762 4 C s
53 -2.853095 2 C dxx 97 -2.828667 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666310D+01
MO Center= 2.4D-01, 2.5D-01, -3.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.189276 2 C s 184 -4.914022 7 C s
68 -4.309377 3 C s 64 -3.177092 3 C s
35 3.140974 2 C s 155 2.957106 6 C s
180 -2.812471 7 C s 151 2.791093 6 C s
122 -2.734087 5 C s 97 2.715315 4 C s
Vector 279 Occ=0.000000D+00 E= 6.725335D+01
MO Center= -1.4D+00, -1.1D+00, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.476921 8 O s 209 3.876010 8 O s
6 3.582543 1 O s 10 3.513383 1 O s
205 -3.260604 8 O s 43 3.158742 2 C s
2 -2.854746 1 O s 159 -2.645811 6 C s
14 -2.290437 1 O s 188 2.191351 7 C s
Vector 280 Occ=0.000000D+00 E= 6.812632D+01
MO Center= -1.6D+00, -7.8D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.245573 1 O s 213 -6.252077 8 O s
39 5.565131 2 C s 184 -4.319464 7 C s
43 4.047040 2 C s 68 -4.050682 3 C s
155 4.059712 6 C s 6 3.866484 1 O s
40 3.340629 2 C px 186 -3.356577 7 C py
center of mass
--------------
x = -0.06180105 y = -0.07693258 z = -0.01729352
moments of inertia (a.u.)
------------------
602.929979045898 -100.900509249539 65.779068645160
-100.900509249539 728.473170297604 10.746320313093
65.779068645160 10.746320313093 1319.326101382077
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.297123 0.247413 0.247413 -0.197703
1 0 1 0 2.097579 1.009605 1.009605 0.078368
1 0 0 1 -0.055808 0.659167 0.659167 -1.374142
2 2 0 0 -42.680814 -221.966497 -221.966497 401.252181
2 1 1 0 -7.554314 -26.905721 -26.905721 46.257128
2 1 0 1 0.446487 18.406050 18.406050 -36.365613
2 0 2 0 -48.034166 -188.254397 -188.254397 328.474629
2 0 1 1 0.599318 2.824584 2.824584 -5.049850
2 0 0 2 -40.001185 -21.684190 -21.684190 3.367195
Line search:
step= 1.00 grad=-4.8D-05 hess= 1.1D-05 energy= -382.252723 mode=downhill
new step= 2.08 predicted energy= -382.252736
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.20727209 0.24402437 0.17419222
2 C 6.0000 -0.81973493 0.27754461 0.05761646
3 C 6.0000 -0.14180784 1.47948466 0.00704437
4 C 6.0000 1.25533078 1.53794462 -0.12818481
5 C 6.0000 1.94751694 0.33069820 -0.19569167
6 C 6.0000 1.27821600 -0.88740534 -0.13074161
7 C 6.0000 -0.14654155 -1.00679909 0.00391101
8 O 8.0000 -0.76266253 -2.11225043 0.06996162
9 H 1.0000 -2.51171150 1.15548960 0.15263027
10 H 1.0000 -0.71213767 2.40631665 0.06960225
11 H 1.0000 1.76542969 2.49105585 -0.17604295
12 H 1.0000 3.02775373 0.33643374 -0.30449161
13 H 1.0000 1.83183518 -1.81812132 -0.18917609
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.0433034796
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2275818291 0.0267813136 -1.5316699499
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12499E-06
Largest S eigenvalue : 6.86343E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.86D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 191.3
Time prior to 1st pass: 191.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2526449856 -7.19D+02 8.16D-04 6.03D-04 193.0
d= 0,ls=0.0,diis 2 -382.2527337091 -8.87D-05 7.73D-05 1.38D-05 194.6
d= 0,ls=0.0,diis 3 -382.2527333229 3.86D-07 6.68D-05 1.94D-05 196.2
d= 0,ls=0.0,diis 4 -382.2527350488 -1.73D-06 3.16D-05 2.95D-06 197.9
d= 0,ls=0.0,diis 5 -382.2527352959 -2.47D-07 1.04D-05 5.13D-07 199.5
d= 0,ls=0.0,diis 6 -382.2527353421 -4.62D-08 2.07D-06 3.32D-08 201.1
Total DFT energy = -382.252735342123
One electron energy = -1198.217737905607
Coulomb energy = 530.789449501580
Exchange-Corr. energy = -51.867750417745
Nuclear repulsion energy = 337.043303479649
Numeric. integr. density = 58.000000412190
Total iterative time = 9.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899675D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463274 1 O s
10 0.038653 1 O s 43 0.030054 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887388D+01
MO Center= -7.6D-01, -2.1D+00, 7.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552698 8 O s 205 0.463346 8 O s
213 0.045510 8 O s 39 -0.025673 2 C s
Vector 3 Occ=2.000000D+00 E=-1.005348D+01
MO Center= -8.2D-01, 2.8D-01, 5.8D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.452672 2 C s
39 0.059204 2 C s 35 0.033867 2 C s
188 0.028545 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004269D+01
MO Center= -1.5D-01, -1.0D+00, 3.9D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565191 7 C s 176 0.452864 7 C s
184 0.050936 7 C s 180 0.034662 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001420D+01
MO Center= -1.4D-01, 1.5D+00, 7.0D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565037 3 C s 60 0.452624 3 C s
159 -0.045533 6 C s 68 0.042336 3 C s
64 0.038525 3 C s 155 0.027283 6 C s
101 0.026563 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000849D+01
MO Center= 1.9D+00, 3.3D-01, -2.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564624 5 C s 118 0.452361 5 C s
126 0.047176 5 C s 130 -0.043815 5 C s
43 -0.042303 2 C s 122 0.036710 5 C s
188 0.030192 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000173D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564560 4 C s 89 0.452279 4 C s
97 0.044142 4 C s 93 0.037950 4 C s
188 -0.035031 7 C s 101 -0.033332 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987234D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452772 6 C s
155 0.044578 6 C s 151 0.036721 6 C s
159 -0.025326 6 C s
Vector 9 Occ=2.000000D+00 E=-8.944544D-01
MO Center= -2.0D+00, 3.8D-01, 1.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508365 1 O s 10 0.349991 1 O s
2 -0.172190 1 O s 35 0.129484 2 C s
39 0.123440 2 C s 1 -0.111625 1 O s
233 0.093420 9 H s 40 0.069874 2 C px
68 -0.067673 3 C s 36 -0.066599 2 C px
Vector 10 Occ=2.000000D+00 E=-7.902865D-01
MO Center= -5.7D-01, -1.7D+00, 4.8D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459628 8 O s 213 0.358314 8 O s
180 0.208516 7 C s 184 0.168693 7 C s
205 -0.159270 8 O s 204 -0.103268 8 O s
176 -0.097276 7 C s 39 -0.092741 2 C s
211 0.090681 8 O py 151 0.084917 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677885D-01
MO Center= 6.9D-01, 6.0D-01, -7.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248651 4 C s 64 0.245437 3 C s
122 0.238389 5 C s 151 0.168441 6 C s
35 0.156898 2 C s 209 -0.108150 8 O s
97 0.097425 4 C s 213 -0.097816 8 O s
89 -0.093934 4 C s 60 -0.090037 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705436D-01
MO Center= 6.0D-01, 4.0D-01, -7.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268631 3 C s 122 -0.263456 5 C s
151 -0.239398 6 C s 35 0.209596 2 C s
155 -0.109322 6 C s 68 0.107841 3 C s
60 -0.101977 3 C s 6 -0.101273 1 O s
118 0.097172 5 C s 126 -0.095790 5 C s
Vector 13 Occ=2.000000D+00 E=-5.434916D-01
MO Center= 3.7D-01, 2.8D-01, -4.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272099 4 C s 35 -0.219939 2 C s
180 -0.219045 7 C s 151 -0.179343 6 C s
209 0.161579 8 O s 213 0.145320 8 O s
39 -0.110860 2 C s 155 -0.109370 6 C s
89 -0.100727 4 C s 182 -0.097082 7 C py
Vector 14 Occ=2.000000D+00 E=-4.536554D-01
MO Center= -3.1D-01, 3.1D-01, 8.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.208942 2 C s 151 0.194818 6 C s
64 0.188201 3 C s 68 0.156939 3 C s
35 -0.155255 2 C s 189 0.154486 7 C px
188 0.148994 7 C s 7 -0.139101 1 O px
159 -0.136113 6 C s 8 0.129893 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160977D-01
MO Center= 5.5D-01, 3.5D-01, -6.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226646 7 C s 93 0.201797 4 C s
122 -0.195116 5 C s 65 0.125024 3 C px
152 -0.123929 6 C px 37 -0.122074 2 C py
209 -0.122029 8 O s 213 -0.104845 8 O s
264 -0.104501 12 H s 35 -0.103125 2 C s
Vector 16 Occ=2.000000D+00 E=-3.716331D-01
MO Center= -2.3D-01, 4.8D-01, 2.9D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161758 1 O px 36 -0.149917 2 C px
151 0.146648 6 C s 8 -0.144552 1 O py
66 0.132037 3 C py 130 0.131404 5 C s
234 -0.124930 9 H s 11 0.119019 1 O px
95 0.115784 4 C py 274 0.112872 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204087D-01
MO Center= 8.1D-01, 7.0D-01, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157651 4 C px 123 0.149505 5 C px
180 0.138673 7 C s 65 -0.135149 3 C px
254 0.129682 11 H s 188 0.122448 7 C s
8 0.119290 1 O py 264 0.118405 12 H s
90 0.113106 4 C px 119 0.107889 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006802D-01
MO Center= 9.0D-03, 3.6D-01, -1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160835 2 C py 66 -0.146978 3 C py
7 0.144632 1 O px 11 0.115003 1 O px
181 0.114930 7 C px 180 -0.113823 7 C s
93 0.112617 4 C s 33 0.111668 2 C py
244 -0.106668 10 H s 62 -0.104384 3 C py
Vector 19 Occ=2.000000D+00 E=-2.639953D-01
MO Center= 5.3D-01, 3.7D-01, -6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.149245 6 C px 66 0.144704 3 C py
244 0.140354 10 H s 35 -0.131337 2 C s
95 -0.122889 4 C py 274 -0.115465 13 H s
130 0.112909 5 C s 243 0.110308 10 H s
36 -0.106737 2 C px 180 0.106642 7 C s
Vector 20 Occ=2.000000D+00 E=-2.459518D-01
MO Center= -8.7D-01, 1.5D-01, 8.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.250807 1 O pz 13 0.216184 1 O pz
38 0.176723 2 C pz 5 0.171538 1 O pz
183 0.114893 7 C pz 34 0.114157 2 C pz
42 0.098290 2 C pz 67 0.098467 3 C pz
10 0.085616 1 O s 179 0.073195 7 C pz
Vector 21 Occ=2.000000D+00 E=-2.429351D-01
MO Center= 2.2D-01, 2.0D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.152452 6 C py 8 0.151496 1 O py
10 -0.139127 1 O s 124 -0.127451 5 C py
43 -0.111397 2 C s 95 0.110267 4 C py
12 0.109698 1 O py 123 -0.110067 5 C px
159 0.109602 6 C s 4 0.106441 1 O py
Vector 22 Occ=2.000000D+00 E=-2.212165D-01
MO Center= -8.2D-01, -5.9D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.272823 4 C s 188 -0.268014 7 C s
43 0.253645 2 C s 211 -0.205435 8 O py
213 0.193871 8 O s 8 -0.180312 1 O py
209 0.149527 8 O s 215 -0.149391 8 O py
10 0.146058 1 O s 207 -0.144445 8 O py
Vector 23 Occ=2.000000D+00 E=-1.961136D-01
MO Center= 8.1D-01, -3.8D-02, -8.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152171 4 C px 181 0.149120 7 C px
123 0.145506 5 C px 65 0.140262 3 C px
152 -0.132131 6 C px 156 -0.123040 6 C px
264 0.120510 12 H s 7 0.116908 1 O px
211 -0.113183 8 O py 274 -0.112793 13 H s
Vector 24 Occ=2.000000D+00 E=-1.814828D-01
MO Center= -7.5D-02, -4.2D-01, 2.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.161014 8 O py 182 0.159984 7 C py
37 -0.141915 2 C py 213 0.137365 8 O s
124 0.125624 5 C py 153 -0.123805 6 C py
210 -0.123165 8 O px 207 -0.114946 8 O py
215 -0.115437 8 O py 178 0.111057 7 C py
Vector 25 Occ=2.000000D+00 E=-1.790451D-01
MO Center= -3.5D-01, -1.5D-01, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.254865 1 O pz 13 0.230367 1 O pz
5 0.174927 1 O pz 125 -0.135209 5 C pz
183 -0.134397 7 C pz 154 -0.132504 6 C pz
212 -0.115909 8 O pz 96 -0.106308 4 C pz
43 -0.102121 2 C s 216 -0.098894 8 O pz
Vector 26 Occ=2.000000D+00 E=-1.431782D-01
MO Center= 2.0D-01, -2.9D-01, -2.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.242277 8 O pz 216 0.214290 8 O pz
96 -0.183863 4 C pz 183 0.171946 7 C pz
208 0.166541 8 O pz 67 -0.144766 3 C pz
100 -0.138787 4 C pz 125 -0.126380 5 C pz
92 -0.121549 4 C pz 179 0.115839 7 C pz
Vector 27 Occ=2.000000D+00 E=-7.369807D-02
MO Center= 3.8D-01, 3.6D-01, -4.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.218992 3 C pz 71 0.196678 3 C pz
125 -0.193790 5 C pz 154 -0.185484 6 C pz
129 -0.173819 5 C pz 9 -0.164486 1 O pz
13 -0.159055 1 O pz 158 -0.156171 6 C pz
63 0.146106 3 C pz 38 0.140170 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.367203D-02
MO Center= -5.7D-01, -1.8D+00, 4.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.998463 2 C s 159 -0.922518 6 C s
189 0.459937 7 C px 210 0.344240 8 O px
214 0.334871 8 O px 190 -0.278947 7 C py
160 0.255258 6 C px 72 -0.243089 3 C s
206 0.240876 8 O px 130 0.220233 5 C s
Vector 29 Occ=2.000000D+00 E=-6.512623D-03
MO Center= 8.1D-02, -3.9D-01, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248975 8 O pz 216 0.238117 8 O pz
100 0.203239 4 C pz 42 -0.197408 2 C pz
96 0.192351 4 C pz 38 -0.177445 2 C pz
158 -0.174237 6 C pz 208 0.171661 8 O pz
154 -0.164218 6 C pz 162 -0.148266 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.468270D-02
MO Center= -7.9D-01, 3.3D+00, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.859497 2 C s 246 -3.566007 10 H s
130 3.268552 5 C s 256 -2.448550 11 H s
159 -2.387558 6 C s 74 2.050822 3 C py
101 1.868836 4 C s 73 -1.588036 3 C px
72 1.442406 3 C s 188 -1.394127 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050012D-01
MO Center= 1.8D+00, 1.8D+00, -2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.968122 7 C s 159 5.497371 6 C s
130 4.359444 5 C s 160 -3.976291 6 C px
266 -3.846077 12 H s 189 -3.675767 7 C px
256 -3.674707 11 H s 72 3.025990 3 C s
43 -2.953638 2 C s 131 2.915160 5 C px
Vector 32 Occ=0.000000D+00 E= 1.188803D-01
MO Center= 2.0D+00, 9.7D-01, -2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.886121 7 C s 43 -7.641032 2 C s
256 5.849347 11 H s 101 5.745980 4 C s
102 -5.557726 4 C px 131 5.359872 5 C px
266 -5.376584 12 H s 130 -4.387317 5 C s
103 -4.183627 4 C py 72 -3.983661 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350062D-01
MO Center= 1.1D+00, -4.3D-02, -1.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.218983 2 C s 159 -10.349417 6 C s
130 9.716316 5 C s 276 -7.699582 13 H s
246 -7.227455 10 H s 161 -6.613921 6 C py
131 -6.070700 5 C px 44 5.972639 2 C px
45 -5.784404 2 C py 73 -5.502836 3 C px
Vector 34 Occ=0.000000D+00 E= 1.492906D-01
MO Center= 1.0D+00, 7.2D-01, -1.4D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.265227 5 C s 72 7.653734 3 C s
266 -7.050710 12 H s 256 6.951560 11 H s
43 -6.788349 2 C s 131 6.577855 5 C px
103 -6.507132 4 C py 246 -6.031466 10 H s
276 5.821202 13 H s 160 -4.008238 6 C px
Vector 35 Occ=0.000000D+00 E= 1.571254D-01
MO Center= 2.5D-01, 5.3D-01, -3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.294214 3 C pz 46 -0.744877 2 C pz
162 0.723646 6 C pz 133 -0.538699 5 C pz
72 0.474910 3 C s 104 -0.460009 4 C pz
246 -0.449810 10 H s 256 0.444371 11 H s
130 -0.437576 5 C s 103 -0.389560 4 C py
Vector 36 Occ=0.000000D+00 E= 1.779996D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.994258 4 C pz 133 -1.573102 5 C pz
75 -0.948657 3 C pz 162 0.447405 6 C pz
187 0.302146 7 C pz 129 -0.245816 5 C pz
100 0.197270 4 C pz 183 0.193486 7 C pz
46 0.184705 2 C pz 73 -0.183447 3 C px
Vector 37 Occ=0.000000D+00 E= 1.851578D-01
MO Center= -6.2D-01, -3.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.885532 6 C s 101 -7.909587 4 C s
130 -7.496923 5 C s 44 -5.603221 2 C px
73 5.407311 3 C px 188 4.463585 7 C s
45 3.933974 2 C py 161 3.807139 6 C py
246 3.465279 10 H s 72 3.145917 3 C s
Vector 38 Occ=0.000000D+00 E= 1.889091D-01
MO Center= 1.3D+00, 1.2D+00, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.280851 6 C s 101 1.258376 4 C s
130 1.125305 5 C s 72 -0.907613 3 C s
73 -0.883439 3 C px 133 0.837141 5 C pz
75 0.691643 3 C pz 44 0.646733 2 C px
45 -0.549067 2 C py 161 -0.507671 6 C py
Vector 39 Occ=0.000000D+00 E= 2.005884D-01
MO Center= -1.6D+00, 5.6D-01, 9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.112480 4 C s 188 28.531422 7 C s
43 -17.185109 2 C s 159 -15.190733 6 C s
73 -12.718229 3 C px 72 -10.416350 3 C s
130 -10.462417 5 C s 189 9.523555 7 C px
102 -9.099693 4 C px 44 -6.778117 2 C px
Vector 40 Occ=0.000000D+00 E= 2.116906D-01
MO Center= 1.2D-01, 4.2D-01, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.858775 2 C s 130 15.866553 5 C s
188 -15.540678 7 C s 101 -10.870386 4 C s
131 -7.324145 5 C px 44 6.200617 2 C px
103 5.880417 4 C py 190 -5.282868 7 C py
102 4.915795 4 C px 256 -4.386607 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126872D-01
MO Center= 5.7D-01, 4.4D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.242804 2 C s 188 -3.219753 7 C s
101 -2.961838 4 C s 130 2.947602 5 C s
131 -2.170900 5 C px 103 1.560443 4 C py
190 -1.557071 7 C py 102 1.542538 4 C px
75 1.517523 3 C pz 44 1.145619 2 C px
Vector 42 Occ=0.000000D+00 E= 2.192683D-01
MO Center= 2.3D+00, 1.7D+00, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.267197 7 C s 159 -11.206063 6 C s
72 -10.215162 3 C s 160 9.130559 6 C px
130 -7.346016 5 C s 189 7.362015 7 C px
102 -7.239221 4 C px 256 6.539295 11 H s
266 5.607898 12 H s 132 5.565816 5 C py
Vector 43 Occ=0.000000D+00 E= 2.218500D-01
MO Center= 4.3D-01, 2.9D+00, -3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.359522 5 C s 43 21.391967 2 C s
188 -20.568344 7 C s 159 -9.931549 6 C s
131 -8.727568 5 C px 103 7.328924 4 C py
246 -6.927003 10 H s 74 6.083039 3 C py
44 5.625556 2 C px 45 -5.421228 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295788D-01
MO Center= -2.4D-02, -5.4D-02, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.696940 6 C s 43 1.672079 2 C s
46 -1.268911 2 C pz 72 -1.115125 3 C s
160 1.094020 6 C px 104 0.893351 4 C pz
189 0.874096 7 C px 131 -0.752571 5 C px
132 0.727199 5 C py 188 0.699605 7 C s
Vector 45 Occ=0.000000D+00 E= 2.364959D-01
MO Center= 1.5D+00, 1.4D-03, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.472015 2 C s 159 -17.860323 6 C s
131 -12.344790 5 C px 130 11.318898 5 C s
101 -9.548948 4 C s 188 -8.971790 7 C s
266 8.384275 12 H s 189 7.174049 7 C px
44 6.710004 2 C px 72 -6.625156 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417449D-01
MO Center= 1.1D+00, -8.1D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.502217 5 C s 72 26.411706 3 C s
159 24.433124 6 C s 73 18.361526 3 C px
102 15.195204 4 C px 101 -14.950558 4 C s
160 -12.785837 6 C px 43 -11.613288 2 C s
45 11.353282 2 C py 44 -10.215284 2 C px
Vector 47 Occ=0.000000D+00 E= 2.554482D-01
MO Center= 8.4D-01, -4.6D-02, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.889060 4 C pz 133 -2.748802 5 C pz
191 2.376860 7 C pz 46 -1.403548 2 C pz
101 -1.358619 4 C s 159 1.126482 6 C s
75 -1.048347 3 C pz 103 0.938340 4 C py
74 -0.873487 3 C py 246 0.826663 10 H s
Vector 48 Occ=0.000000D+00 E= 2.593909D-01
MO Center= 6.8D-01, 1.1D+00, -9.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.290648 3 C s 74 13.192094 3 C py
103 -13.214863 4 C py 43 13.038570 2 C s
101 -11.332056 4 C s 130 -11.381357 5 C s
246 -6.985526 10 H s 102 6.404210 4 C px
256 6.270456 11 H s 161 -5.766944 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603780D-01
MO Center= 5.7D-01, -3.7D-01, -2.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.259710 2 C s 72 -19.895339 3 C s
189 17.066979 7 C px 101 -16.430102 4 C s
130 15.651579 5 C s 132 15.196679 5 C py
102 -13.972107 4 C px 159 -12.795113 6 C s
160 10.259966 6 C px 190 -6.820604 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635672D-01
MO Center= 1.0D-01, 2.6D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.768752 3 C pz 46 3.642121 2 C pz
104 1.986098 4 C pz 43 1.890986 2 C s
72 -1.899751 3 C s 162 -1.655911 6 C pz
132 1.447807 5 C py 102 -1.409805 4 C px
130 1.387917 5 C s 189 1.390785 7 C px
Vector 51 Occ=0.000000D+00 E= 2.705641D-01
MO Center= 1.3D+00, 4.4D-02, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.196488 2 C s 160 9.925432 6 C px
131 -8.171614 5 C px 276 -7.946545 13 H s
266 7.123605 12 H s 159 -6.594820 6 C s
103 6.264843 4 C py 44 5.358220 2 C px
161 -5.155920 6 C py 256 -4.969297 11 H s
Vector 52 Occ=0.000000D+00 E= 2.751040D-01
MO Center= 4.9D-01, 3.9D-01, -7.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.100749 4 C s 159 -13.669863 6 C s
130 -12.287683 5 C s 103 -10.250142 4 C py
72 10.051668 3 C s 43 -9.151938 2 C s
132 -7.515166 5 C py 131 6.387083 5 C px
188 5.753168 7 C s 256 5.766665 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811055D-01
MO Center= 4.6D-01, -5.0D-01, 9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -7.900174 7 C pz 46 7.295124 2 C pz
162 6.667049 6 C pz 133 -5.636203 5 C pz
75 -5.573719 3 C pz 104 5.259981 4 C pz
130 3.283886 5 C s 101 2.631095 4 C s
72 -2.356339 3 C s 161 -1.979337 6 C py
Vector 54 Occ=0.000000D+00 E= 2.845176D-01
MO Center= 2.8D-01, 1.7D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.405609 5 C s 72 -17.921869 3 C s
102 -9.079044 4 C px 188 -8.913469 7 C s
159 8.747949 6 C s 161 -8.521589 6 C py
103 7.867053 4 C py 131 -7.864226 5 C px
132 7.572416 5 C py 43 -7.341361 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055400D-01
MO Center= 6.1D-01, -2.7D-01, -5.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.278213 6 C s 43 62.341713 2 C s
72 36.013138 3 C s 130 -32.794767 5 C s
102 29.947783 4 C px 189 27.702281 7 C px
132 -25.144795 5 C py 73 16.114790 3 C px
190 -15.583312 7 C py 103 -14.938130 4 C py
Vector 56 Occ=0.000000D+00 E= 3.153578D-01
MO Center= 1.2D+00, -6.6D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.928854 4 C s 188 -49.034401 7 C s
159 -45.150752 6 C s 132 -42.295129 5 C py
130 40.196855 5 C s 160 -37.292920 6 C px
43 -30.984678 2 C s 161 -27.337337 6 C py
73 -15.292872 3 C px 45 -13.804415 2 C py
Vector 57 Occ=0.000000D+00 E= 3.266592D-01
MO Center= 1.0D-01, 2.0D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.815227 4 C s 130 -44.004348 5 C s
188 38.487166 7 C s 43 -26.211459 2 C s
159 -25.567086 6 C s 103 -14.965762 4 C py
72 12.709050 3 C s 132 -9.912020 5 C py
131 9.542002 5 C px 189 8.151256 7 C px
Vector 58 Occ=0.000000D+00 E= 3.383712D-01
MO Center= 1.7D-01, 3.1D-01, -2.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.892598 7 C s 72 -50.149927 3 C s
160 35.313958 6 C px 132 29.917664 5 C py
159 -29.906874 6 C s 102 -28.419171 4 C px
189 27.331499 7 C px 101 19.389270 4 C s
73 -17.168644 3 C px 161 13.364117 6 C py
Vector 59 Occ=0.000000D+00 E= 3.456726D-01
MO Center= 1.1D-01, 4.1D-01, 5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.962078 5 C s 43 42.968834 2 C s
159 -32.757982 6 C s 72 -29.991797 3 C s
188 -27.369997 7 C s 73 -21.503278 3 C px
44 19.558966 2 C px 45 -17.293356 2 C py
131 -11.598089 5 C px 103 11.423570 4 C py
Vector 60 Occ=0.000000D+00 E= 3.495869D-01
MO Center= 4.6D-01, -5.8D-03, -7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.407759 7 C s 130 3.342634 5 C s
43 2.339945 2 C s 133 -2.269321 5 C pz
104 2.128915 4 C pz 162 1.954677 6 C pz
75 -1.726204 3 C pz 159 -1.650998 6 C s
44 1.522848 2 C px 161 -1.051193 6 C py
Vector 61 Occ=0.000000D+00 E= 3.621804D-01
MO Center= -4.2D-01, 8.4D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.244796 7 C s 43 50.515136 2 C s
101 -38.259711 4 C s 72 21.347339 3 C s
130 18.708171 5 C s 102 17.550521 4 C px
73 15.212594 3 C px 44 14.172068 2 C px
159 -13.684920 6 C s 132 -11.577222 5 C py
Vector 62 Occ=0.000000D+00 E= 3.809356D-01
MO Center= -1.7D+00, -9.9D-02, -3.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.788483 2 C pz 72 3.333126 3 C s
101 3.076133 4 C s 132 -2.371860 5 C py
17 -2.170837 1 O pz 131 1.916735 5 C px
160 -1.877606 6 C px 75 -1.770753 3 C pz
130 -1.693755 5 C s 44 -1.507150 2 C px
Vector 63 Occ=0.000000D+00 E= 3.948182D-01
MO Center= -1.3D-01, 5.0D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.108138 7 C s 72 34.154509 3 C s
73 21.708384 3 C px 102 18.609340 4 C px
132 -17.604014 5 C py 160 -16.744668 6 C px
101 -15.648501 4 C s 43 14.055991 2 C s
161 -9.842038 6 C py 189 -8.474516 7 C px
Vector 64 Occ=0.000000D+00 E= 4.128208D-01
MO Center= 3.8D-01, 1.1D-01, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.165543 7 C s 72 -28.251202 3 C s
43 -25.992422 2 C s 132 25.361266 5 C py
102 -22.889471 4 C px 159 19.786591 6 C s
160 19.015613 6 C px 130 -14.331166 5 C s
74 -11.025213 3 C py 44 -6.423362 2 C px
Vector 65 Occ=0.000000D+00 E= 4.161074D-01
MO Center= 9.5D-01, 1.1D+00, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.721310 4 C s 159 -13.602763 6 C s
102 -13.070725 4 C px 73 -12.643576 3 C px
43 -11.507765 2 C s 131 10.762092 5 C px
130 10.228675 5 C s 72 -9.903771 3 C s
188 8.213972 7 C s 256 8.243975 11 H s
Vector 66 Occ=0.000000D+00 E= 4.223079D-01
MO Center= -2.9D-01, 1.4D+00, 3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.572231 5 C s 103 20.159887 4 C py
188 -18.730268 7 C s 74 -16.911281 3 C py
72 -14.696979 3 C s 159 14.375776 6 C s
189 -10.914576 7 C px 256 -9.188049 11 H s
160 -9.128188 6 C px 43 -8.640258 2 C s
Vector 67 Occ=0.000000D+00 E= 4.355158D-01
MO Center= 6.4D-01, 2.3D-01, -7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.500286 5 C s 43 25.580292 2 C s
72 -24.290710 3 C s 159 -21.066883 6 C s
73 -16.965327 3 C px 131 -15.483550 5 C px
45 -11.892879 2 C py 188 -11.529592 7 C s
102 -9.402733 4 C px 44 8.963496 2 C px
Vector 68 Occ=0.000000D+00 E= 4.438750D-01
MO Center= 9.9D-01, -4.5D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.409012 5 C s 188 -13.552344 7 C s
43 12.966387 2 C s 159 -12.083485 6 C s
131 -11.611597 5 C px 161 -11.635457 6 C py
276 -8.194150 13 H s 45 -6.428565 2 C py
44 6.106673 2 C px 266 5.889747 12 H s
Vector 69 Occ=0.000000D+00 E= 4.542199D-01
MO Center= -1.5D-01, -1.6D+00, 3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.465822 5 C s 72 -20.008518 3 C s
43 17.625735 2 C s 101 -15.916386 4 C s
132 12.946408 5 C py 188 -11.573134 7 C s
102 -11.454082 4 C px 44 10.315699 2 C px
131 -9.846851 5 C px 160 9.646979 6 C px
Vector 70 Occ=0.000000D+00 E= 4.807256D-01
MO Center= -1.4D+00, -8.6D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.826800 1 O s 43 -8.022435 2 C s
132 -5.498792 5 C py 72 5.324026 3 C s
191 5.110781 7 C pz 160 -4.942370 6 C px
101 4.380204 4 C s 46 -4.357027 2 C pz
235 -4.211003 9 H s 188 -4.030464 7 C s
Vector 71 Occ=0.000000D+00 E= 4.817772D-01
MO Center= -1.3D+00, -1.1D+00, 9.9D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.419260 1 O s 130 -5.412140 5 C s
191 -5.187586 7 C pz 46 4.279318 2 C pz
190 -3.250320 7 C py 188 2.882223 7 C s
159 -2.840560 6 C s 235 -2.560486 9 H s
161 2.452033 6 C py 160 2.336365 6 C px
Vector 72 Occ=0.000000D+00 E= 4.907062D-01
MO Center= -1.3D+00, -6.1D-01, 9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.668142 2 C s 101 -28.642203 4 C s
160 25.155815 6 C px 132 20.005870 5 C py
189 17.392019 7 C px 72 -16.524499 3 C s
188 15.881864 7 C s 190 -12.763511 7 C py
159 -10.472715 6 C s 14 -8.881945 1 O s
Vector 73 Occ=0.000000D+00 E= 4.970615D-01
MO Center= 1.3D-02, -9.1D-01, 2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.796156 4 C s 159 -39.629417 6 C s
103 -18.244364 4 C py 130 -15.807973 5 C s
189 14.332369 7 C px 188 14.193756 7 C s
45 -13.576490 2 C py 132 -12.982150 5 C py
161 -9.044419 6 C py 43 -7.648138 2 C s
Vector 74 Occ=0.000000D+00 E= 5.058669D-01
MO Center= 4.6D-01, 1.8D-01, -7.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.919335 2 C s 101 -27.542827 4 C s
188 -24.387841 7 C s 130 22.849380 5 C s
131 -13.202652 5 C px 103 9.509210 4 C py
190 -6.677767 7 C py 102 6.417365 4 C px
44 6.235453 2 C px 266 5.558298 12 H s
Vector 75 Occ=0.000000D+00 E= 5.233145D-01
MO Center= 4.1D-02, 2.3D-03, -5.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.575876 5 C s 188 -13.480830 7 C s
161 -13.192152 6 C py 44 9.605289 2 C px
189 -9.502942 7 C px 73 -7.782059 3 C px
101 6.201491 4 C s 45 -5.442384 2 C py
190 4.947874 7 C py 276 -4.895751 13 H s
Vector 76 Occ=0.000000D+00 E= 5.449911D-01
MO Center= 2.7D-01, -2.2D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.088368 7 C s 159 -19.947600 6 C s
101 19.682707 4 C s 189 12.854665 7 C px
73 -9.979302 3 C px 72 -9.671092 3 C s
45 -7.890714 2 C py 160 7.717169 6 C px
217 -5.519625 8 O s 102 -5.009239 4 C px
Vector 77 Occ=0.000000D+00 E= 5.593758D-01
MO Center= 3.8D-01, 1.9D-01, -3.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.792090 7 C s 43 -30.614752 2 C s
130 -29.424789 5 C s 159 13.991449 6 C s
101 11.337966 4 C s 132 11.023508 5 C py
161 10.812130 6 C py 44 -9.939865 2 C px
72 -9.513596 3 C s 102 -9.407399 4 C px
Vector 78 Occ=0.000000D+00 E= 5.700908D-01
MO Center= -1.7D-01, -7.5D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.987927 2 C s 159 -34.442506 6 C s
189 14.231806 7 C px 188 -14.105265 7 C s
190 -10.196433 7 C py 130 8.660143 5 C s
45 -7.315660 2 C py 132 -6.468663 5 C py
102 5.913998 4 C px 126 5.622274 5 C s
Vector 79 Occ=0.000000D+00 E= 5.954871D-01
MO Center= -2.3D-01, -2.7D-01, 1.9D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.019683 3 C s 14 -5.928478 1 O s
217 4.911912 8 O s 43 4.738748 2 C s
131 4.702203 5 C px 103 -4.393155 4 C py
74 4.310628 3 C py 39 4.196608 2 C s
44 -4.078607 2 C px 189 3.358095 7 C px
Vector 80 Occ=0.000000D+00 E= 6.006142D-01
MO Center= 6.3D-01, 2.7D-01, -8.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.055726 4 C s 43 -12.518903 2 C s
155 7.650813 6 C s 188 7.388244 7 C s
130 -7.350653 5 C s 68 -5.970056 3 C s
184 5.957277 7 C s 159 -5.411856 6 C s
217 -4.842315 8 O s 72 3.983949 3 C s
Vector 81 Occ=0.000000D+00 E= 6.137918D-01
MO Center= 3.4D-01, 3.1D-01, -5.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.246475 2 C s 72 -8.469406 3 C s
14 -7.744948 1 O s 189 7.783600 7 C px
184 7.738832 7 C s 68 7.444997 3 C s
159 -6.469630 6 C s 160 6.095089 6 C px
39 6.055173 2 C s 130 6.036396 5 C s
Vector 82 Occ=0.000000D+00 E= 6.340606D-01
MO Center= 8.3D-01, 6.8D-01, -8.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.541876 2 C s 159 -7.610772 6 C s
160 6.960842 6 C px 101 -6.753240 4 C s
130 -5.490819 5 C s 189 5.357234 7 C px
131 -4.786750 5 C px 72 4.512092 3 C s
190 -4.277230 7 C py 74 4.044062 3 C py
Vector 83 Occ=0.000000D+00 E= 6.416196D-01
MO Center= 9.8D-01, 8.1D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.804309 5 C s 39 -1.428146 2 C s
68 1.299246 3 C s 97 -1.174238 4 C s
188 -1.145483 7 C s 46 -0.949950 2 C pz
72 -0.930849 3 C s 126 0.895736 5 C s
43 0.803243 2 C s 75 0.694690 3 C pz
Vector 84 Occ=0.000000D+00 E= 6.544624D-01
MO Center= -1.1D-01, 6.5D-01, 2.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.108285 3 C s 159 14.378256 6 C s
101 -13.962058 4 C s 188 -13.221659 7 C s
73 8.333757 3 C px 102 7.704137 4 C px
160 -7.617797 6 C px 189 -7.167383 7 C px
97 6.951264 4 C s 132 -6.338048 5 C py
Vector 85 Occ=0.000000D+00 E= 6.745785D-01
MO Center= 3.3D-01, 5.9D-01, -4.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.611243 6 C s 126 10.935115 5 C s
101 -10.323656 4 C s 97 -9.779118 4 C s
73 7.836386 3 C px 68 7.710389 3 C s
155 -6.453965 6 C s 103 5.826894 4 C py
130 -4.980972 5 C s 74 -4.683256 3 C py
Vector 86 Occ=0.000000D+00 E= 6.806210D-01
MO Center= 9.0D-02, 1.0D+00, -4.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.056750 6 C s 43 2.002666 2 C s
189 1.127306 7 C px 72 -0.948308 3 C s
71 0.936086 3 C pz 39 -0.791913 2 C s
68 0.760653 3 C s 160 0.715118 6 C px
126 -0.689249 5 C s 130 0.643600 5 C s
Vector 87 Occ=0.000000D+00 E= 6.953705D-01
MO Center= 1.2D+00, 2.5D-01, -1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.294389 2 C s 159 -6.440128 6 C s
189 4.164489 7 C px 101 -3.732906 4 C s
130 -2.858105 5 C s 160 2.865702 6 C px
190 -2.619378 7 C py 126 -2.514524 5 C s
161 2.191059 6 C py 73 2.043846 3 C px
Vector 88 Occ=0.000000D+00 E= 6.973784D-01
MO Center= -7.4D-02, 2.3D-01, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.566842 2 C s 159 -16.363984 6 C s
101 -13.455028 4 C s 189 12.374380 7 C px
130 -11.082236 5 C s 160 9.763653 6 C px
190 -7.852654 7 C py 73 7.510171 3 C px
161 7.344881 6 C py 126 -7.279080 5 C s
Vector 89 Occ=0.000000D+00 E= 7.222345D-01
MO Center= 6.7D-01, 2.1D-01, -6.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.737989 6 C s 132 1.847374 5 C py
188 1.765727 7 C s 101 -1.651863 4 C s
72 -1.516016 3 C s 155 -1.299602 6 C s
102 -1.286653 4 C px 100 1.176739 4 C pz
160 1.114718 6 C px 43 -1.023994 2 C s
Vector 90 Occ=0.000000D+00 E= 7.301526D-01
MO Center= 1.5D-01, 8.0D-01, -3.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.187989 3 C s 132 -16.992296 5 C py
102 14.131589 4 C px 188 -13.859006 7 C s
159 -13.276751 6 C s 160 -10.911763 6 C px
130 -8.700301 5 C s 103 -8.292414 4 C py
101 7.675641 4 C s 74 7.187042 3 C py
Vector 91 Occ=0.000000D+00 E= 7.331434D-01
MO Center= 2.2D-01, 3.9D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.842643 6 C s 101 -17.290676 4 C s
130 -15.542886 5 C s 72 14.469641 3 C s
43 -13.783425 2 C s 73 11.566213 3 C px
45 11.366840 2 C py 68 -10.723268 3 C s
155 -10.089214 6 C s 189 -9.220903 7 C px
Vector 92 Occ=0.000000D+00 E= 7.515943D-01
MO Center= 2.5D-01, 2.7D-01, -3.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.035817 7 C s 130 -28.479797 5 C s
43 -27.700407 2 C s 101 23.057118 4 C s
39 12.904318 2 C s 44 -10.445943 2 C px
103 -8.598275 4 C py 131 8.150340 5 C px
126 7.829257 5 C s 155 -7.415679 6 C s
Vector 93 Occ=0.000000D+00 E= 7.615717D-01
MO Center= -3.9D-01, 3.9D-01, 7.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.389323 7 C s 130 -11.809363 5 C s
101 6.708034 4 C s 43 -5.342780 2 C s
189 4.284095 7 C px 103 -3.781804 4 C py
44 -3.487691 2 C px 97 -3.228291 4 C s
131 3.130121 5 C px 126 2.880885 5 C s
Vector 94 Occ=0.000000D+00 E= 7.733461D-01
MO Center= 2.6D-01, 3.2D-01, -2.2D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.326592 7 C s 130 -2.778663 5 C s
43 -1.431252 2 C s 42 1.418855 2 C pz
158 -1.216132 6 C pz 162 1.157480 6 C pz
132 1.085576 5 C py 71 -1.044975 3 C pz
133 -1.037781 5 C pz 44 -1.027817 2 C px
Vector 95 Occ=0.000000D+00 E= 7.773973D-01
MO Center= 1.0D+00, 4.4D-01, -1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.228777 5 C s 104 2.086658 4 C pz
133 -2.094350 5 C pz 129 1.609608 5 C pz
188 -1.614369 7 C s 162 1.605036 6 C pz
75 -1.484698 3 C pz 100 -1.428617 4 C pz
97 1.037204 4 C s 71 0.988426 3 C pz
Vector 96 Occ=0.000000D+00 E= 7.834981D-01
MO Center= 1.2D+00, 2.8D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.563336 5 C s 188 -20.427373 7 C s
159 14.641974 6 C s 97 12.839134 4 C s
189 -10.109284 7 C px 101 -9.896818 4 C s
160 -9.379258 6 C px 126 -8.400686 5 C s
103 7.330555 4 C py 39 6.016685 2 C s
Vector 97 Occ=0.000000D+00 E= 8.003707D-01
MO Center= 7.5D-01, 9.8D-01, -9.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.161423 2 C s 188 -28.867528 7 C s
130 24.367365 5 C s 101 -21.517308 4 C s
97 14.235224 4 C s 131 -13.133811 5 C px
126 -11.163654 5 C s 74 10.153126 3 C py
39 -10.051664 2 C s 159 -9.105505 6 C s
Vector 98 Occ=0.000000D+00 E= 8.061576D-01
MO Center= 1.0D+00, 9.8D-01, -9.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.067816 2 C s 102 12.298374 4 C px
72 11.232786 3 C s 188 -11.063967 7 C s
132 -10.446857 5 C py 126 8.430281 5 C s
160 -7.436243 6 C px 43 6.462973 2 C s
255 -6.437715 11 H s 103 6.122564 4 C py
Vector 99 Occ=0.000000D+00 E= 8.157413D-01
MO Center= 8.8D-01, 4.1D-01, -3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.970874 6 C s 130 -20.886336 5 C s
72 19.011193 3 C s 73 14.002127 3 C px
43 -12.851787 2 C s 131 11.623327 5 C px
126 10.698117 5 C s 155 -9.792925 6 C s
45 9.490560 2 C py 68 -9.490115 3 C s
Vector 100 Occ=0.000000D+00 E= 8.159399D-01
MO Center= 6.5D-01, 3.8D-02, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.954997 6 C s 72 15.824907 3 C s
130 -12.786817 5 C s 73 11.197051 3 C px
101 -9.729955 4 C s 160 -9.435129 6 C px
43 -9.272476 2 C s 131 8.344885 5 C px
45 7.960688 2 C py 102 7.549031 4 C px
Vector 101 Occ=0.000000D+00 E= 8.263390D-01
MO Center= 8.6D-01, 1.3D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.965734 2 C s 159 -15.307215 6 C s
160 14.819421 6 C px 101 -12.447759 4 C s
68 -10.765975 3 C s 184 -9.512399 7 C s
39 8.512999 2 C s 189 7.695081 7 C px
132 7.641345 5 C py 44 7.262869 2 C px
Vector 102 Occ=0.000000D+00 E= 8.321039D-01
MO Center= 2.3D-01, -4.1D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.490719 7 C s 101 11.209548 4 C s
159 -9.885392 6 C s 126 7.640604 5 C s
188 6.610307 7 C s 39 -6.494736 2 C s
103 -6.417996 4 C py 130 -5.930049 5 C s
161 -5.612935 6 C py 217 -5.633769 8 O s
Vector 103 Occ=0.000000D+00 E= 8.585153D-01
MO Center= 6.7D-01, 3.4D-01, -6.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.253493 5 C s 155 -0.949420 6 C s
72 -0.882613 3 C s 158 -0.833726 6 C pz
184 0.834287 7 C s 42 -0.715352 2 C pz
71 0.706498 3 C pz 187 0.692601 7 C pz
46 -0.555240 2 C pz 185 0.539489 7 C px
Vector 104 Occ=0.000000D+00 E= 8.744294D-01
MO Center= 7.7D-01, 8.0D-01, -9.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.937190 7 C s 130 -2.140771 5 C s
72 -2.106311 3 C s 132 1.941090 5 C py
43 -1.928868 2 C s 102 -1.776161 4 C px
155 -1.376594 6 C s 160 1.380651 6 C px
189 1.254340 7 C px 97 1.181349 4 C s
Vector 105 Occ=0.000000D+00 E= 8.793843D-01
MO Center= 5.0D-01, 2.7D-02, -5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.848967 7 C s 72 -11.624469 3 C s
130 -11.089115 5 C s 43 -10.441229 2 C s
132 10.064218 5 C py 68 9.311527 3 C s
102 -8.654245 4 C px 160 8.165845 6 C px
101 7.151613 4 C s 184 -7.026484 7 C s
Vector 106 Occ=0.000000D+00 E= 9.034391D-01
MO Center= -7.8D-02, -1.1D-01, 2.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.618092 7 C s 155 12.299339 6 C s
39 -8.823678 2 C s 72 7.800538 3 C s
132 -6.994798 5 C py 160 -5.849751 6 C px
189 -5.414318 7 C px 68 5.334081 3 C s
102 5.142831 4 C px 130 5.139747 5 C s
Vector 107 Occ=0.000000D+00 E= 9.171477D-01
MO Center= -3.6D-01, 5.2D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.669080 7 C s 39 2.931915 2 C s
155 -2.407376 6 C s 130 -2.307932 5 C s
68 -1.823892 3 C s 132 1.564404 5 C py
160 1.462484 6 C px 72 -1.406771 3 C s
189 1.366257 7 C px 161 1.329247 6 C py
Vector 108 Occ=0.000000D+00 E= 9.363596D-01
MO Center= 9.4D-01, 2.7D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.030683 4 C s 155 10.127187 6 C s
159 -9.651199 6 C s 126 -9.550193 5 C s
39 8.690825 2 C s 72 8.656431 3 C s
68 -8.365711 3 C s 103 -8.248955 4 C py
132 -7.281436 5 C py 184 -7.277249 7 C s
Vector 109 Occ=0.000000D+00 E= 9.508741D-01
MO Center= 6.8D-01, 5.1D-01, -7.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.492566 2 C s 72 -8.959022 3 C s
184 -8.643135 7 C s 159 8.591338 6 C s
101 -8.472911 4 C s 68 -7.603131 3 C s
132 7.554122 5 C py 41 7.354033 2 C py
97 7.335319 4 C s 128 -6.938308 5 C py
Vector 110 Occ=0.000000D+00 E= 9.598887D-01
MO Center= 2.1D-01, 5.2D-02, -1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.561880 2 C s 130 0.905488 5 C s
97 0.816404 4 C s 69 -0.745193 3 C px
188 -0.709383 7 C s 55 -0.701853 2 C dxz
202 -0.656643 7 C dyz 101 -0.635062 4 C s
159 -0.611094 6 C s 282 -0.602641 13 H pz
Vector 111 Occ=0.000000D+00 E= 9.881686D-01
MO Center= 1.4D-01, 1.5D-01, -3.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.322891 4 C s 43 -7.413128 2 C s
68 4.417750 3 C s 159 -4.430123 6 C s
41 -3.981262 2 C py 184 -3.876193 7 C s
132 -3.337776 5 C py 161 -3.289680 6 C py
103 -3.096595 4 C py 155 3.000744 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010280D+00
MO Center= 3.4D-02, 3.2D-01, -1.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.141886 4 C s 159 -15.912308 6 C s
39 10.289567 2 C s 184 10.221240 7 C s
73 -9.786960 3 C px 130 9.518797 5 C s
72 -8.967343 3 C s 45 -7.084158 2 C py
161 -6.115177 6 C py 102 -5.647108 4 C px
Vector 113 Occ=0.000000D+00 E= 1.041871D+00
MO Center= 2.1D-01, 3.6D-01, -3.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.511542 2 C pz 159 1.517895 6 C s
71 -1.486328 3 C pz 187 -1.440177 7 C pz
130 -1.362774 5 C s 158 1.163130 6 C pz
101 -0.990887 4 C s 100 0.908758 4 C pz
129 -0.849872 5 C pz 86 0.840397 3 C dyz
Vector 114 Occ=0.000000D+00 E= 1.067853D+00
MO Center= -4.0D-01, 5.4D-01, 6.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.734373 2 C s 39 8.260913 2 C s
189 8.102580 7 C px 188 7.365719 7 C s
160 6.734367 6 C px 159 -6.451252 6 C s
101 -6.342824 4 C s 41 -6.057040 2 C py
69 -5.812205 3 C px 14 -5.586740 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095281D+00
MO Center= -1.2D-01, -4.9D-01, 9.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.869275 5 C s 185 12.895915 7 C px
41 -12.598095 2 C py 188 -12.447194 7 C s
43 10.792922 2 C s 159 -9.452579 6 C s
68 8.425259 3 C s 155 -7.157715 6 C s
39 6.129634 2 C s 184 -5.745781 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111521D+00
MO Center= 7.4D-02, 1.5D-01, -1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.284330 4 C s 43 -8.229901 2 C s
186 -7.195945 7 C py 130 -6.877195 5 C s
188 6.150887 7 C s 217 -5.972444 8 O s
157 4.642401 6 C py 99 4.507608 4 C py
155 3.571523 6 C s 97 -3.310217 4 C s
Vector 117 Occ=0.000000D+00 E= 1.125524D+00
MO Center= -2.4D-02, 2.2D-01, -2.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.901527 2 C s 101 -10.819758 4 C s
68 9.817929 3 C s 40 -9.278593 2 C px
14 -8.738168 1 O s 130 8.004119 5 C s
103 5.450671 4 C py 70 -5.387941 3 C py
157 5.271720 6 C py 72 -5.169799 3 C s
Vector 118 Occ=0.000000D+00 E= 1.150089D+00
MO Center= 9.1D-01, 6.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.687515 2 C s 184 -2.482779 7 C s
186 -2.362714 7 C py 41 -1.699881 2 C py
97 -1.634250 4 C s 159 -1.421660 6 C s
101 1.387526 4 C s 68 1.100529 3 C s
113 1.009294 4 C dxz 158 0.966751 6 C pz
Vector 119 Occ=0.000000D+00 E= 1.166236D+00
MO Center= 2.6D-01, 2.7D-01, -3.5D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.448116 4 C s 39 7.491698 2 C s
97 -7.216626 4 C s 186 -6.705379 7 C py
159 -5.206402 6 C s 184 -4.987989 7 C s
41 -4.489944 2 C py 188 4.317285 7 C s
43 -3.781550 2 C s 68 3.781009 3 C s
Vector 120 Occ=0.000000D+00 E= 1.184475D+00
MO Center= 1.1D+00, 6.8D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.776250 5 C pz 158 -1.493353 6 C pz
43 1.367946 2 C s 101 -1.307132 4 C s
68 1.217772 3 C s 200 1.148995 7 C dxz
39 -1.077750 2 C s 188 -1.023330 7 C s
272 -0.995968 12 H pz 155 -0.968086 6 C s
Vector 121 Occ=0.000000D+00 E= 1.202008D+00
MO Center= 8.4D-01, 1.0D+00, -9.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.180666 4 C pz 71 -1.731861 3 C pz
129 -1.420403 5 C pz 171 0.975448 6 C dxz
72 -0.939516 3 C s 262 -0.907094 11 H pz
126 0.838217 5 C s 144 -0.813534 5 C dyz
184 0.805415 7 C s 57 0.788481 2 C dyz
Vector 122 Occ=0.000000D+00 E= 1.225500D+00
MO Center= -3.7D-01, 2.1D-01, 3.8D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.184757 7 C s 184 8.168133 7 C s
130 -7.451769 5 C s 14 -6.310128 1 O s
126 5.748323 5 C s 44 -5.680976 2 C px
186 5.077192 7 C py 189 5.061110 7 C px
72 -5.002441 3 C s 10 4.864154 1 O s
Vector 123 Occ=0.000000D+00 E= 1.240365D+00
MO Center= -1.5D+00, -2.2D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.584837 4 C s 155 9.419919 6 C s
43 -8.463446 2 C s 72 -8.483399 3 C s
126 -7.723729 5 C s 14 7.058845 1 O s
68 -7.086801 3 C s 159 6.433832 6 C s
188 5.577932 7 C s 73 -5.252775 3 C px
Vector 124 Occ=0.000000D+00 E= 1.246596D+00
MO Center= 2.7D-02, -1.1D-01, -8.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.602219 7 C s 97 5.125769 4 C s
43 -4.908815 2 C s 72 -4.543134 3 C s
155 4.344456 6 C s 159 3.777341 6 C s
132 3.367784 5 C py 102 -2.949046 4 C px
68 -2.864075 3 C s 126 -2.582892 5 C s
Vector 125 Occ=0.000000D+00 E= 1.268777D+00
MO Center= 9.7D-01, 5.3D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.443237 3 C s 97 -9.429093 4 C s
43 7.934720 2 C s 130 7.200722 5 C s
188 -6.028582 7 C s 186 -4.153662 7 C py
98 4.131757 4 C px 41 -4.006167 2 C py
128 3.893277 5 C py 101 -3.548639 4 C s
Vector 126 Occ=0.000000D+00 E= 1.272993D+00
MO Center= -1.7D+00, -7.3D-02, 2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.176907 6 C s 126 4.768561 5 C s
39 -4.270592 2 C s 97 -4.147593 4 C s
184 4.061674 7 C s 68 3.860988 3 C s
186 2.362091 7 C py 40 -2.187955 2 C px
13 -1.947235 1 O pz 157 -1.944026 6 C py
Vector 127 Occ=0.000000D+00 E= 1.279136D+00
MO Center= -1.3D-01, -7.9D-01, -3.7D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.688545 3 C s 126 28.831860 5 C s
155 -28.881976 6 C s 97 -28.500201 4 C s
39 -28.186912 2 C s 184 22.364329 7 C s
40 -13.680182 2 C px 127 -13.693692 5 C px
70 -12.504597 3 C py 99 12.128646 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295393D+00
MO Center= -8.5D-02, -8.1D-02, -5.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.532742 7 C s 39 14.214782 2 C s
43 -12.400621 2 C s 188 12.325462 7 C s
155 11.018933 6 C s 101 10.490213 4 C s
130 -10.094533 5 C s 97 9.741669 4 C s
126 -9.240753 5 C s 68 -8.703274 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310503D+00
MO Center= 5.0D-01, 1.6D-01, -4.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.175660 5 C s 184 21.172659 7 C s
97 -20.101625 4 C s 155 -20.118817 6 C s
68 16.605195 3 C s 39 -16.219638 2 C s
99 10.334353 4 C py 127 -10.209013 5 C px
157 -10.046694 6 C py 101 -8.032719 4 C s
Vector 130 Occ=0.000000D+00 E= 1.345672D+00
MO Center= -6.2D-01, 3.6D-01, 5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.550601 3 C s 188 10.594922 7 C s
39 -8.456299 2 C s 97 -6.975556 4 C s
160 6.901398 6 C px 132 6.489862 5 C py
155 -6.400189 6 C s 72 -6.254653 3 C s
70 -6.056276 3 C py 126 5.754320 5 C s
Vector 131 Occ=0.000000D+00 E= 1.349384D+00
MO Center= -3.8D-01, 4.4D-01, 2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.022494 3 C s 155 -9.450498 6 C s
40 -6.886725 2 C px 184 5.807145 7 C s
70 -5.413475 3 C py 185 5.087019 7 C px
10 -4.530277 1 O s 44 -4.447667 2 C px
64 -4.397164 3 C s 14 -4.227801 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357477D+00
MO Center= -7.5D-01, -1.7D+00, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.992560 7 C pz 46 -2.356663 2 C pz
216 2.075659 8 O pz 68 2.063381 3 C s
220 -1.806700 8 O pz 162 -1.416483 6 C pz
202 1.191410 7 C dyz 155 -1.172101 6 C s
75 1.026864 3 C pz 55 -0.974225 2 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378516D+00
MO Center= 8.1D-02, 4.7D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.073167 4 C s 184 -11.026872 7 C s
43 10.266995 2 C s 101 -8.753242 4 C s
39 -7.521621 2 C s 10 7.408262 1 O s
69 -6.391028 3 C px 40 5.593005 2 C px
155 -4.871031 6 C s 68 -4.330711 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385254D+00
MO Center= 5.2D-01, 2.2D-01, -6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.281920 5 C s 43 16.170589 2 C s
159 -12.780009 6 C s 39 -9.070500 2 C s
160 4.709782 6 C px 189 4.596435 7 C px
99 4.398908 4 C py 127 -4.375523 5 C px
97 -4.171286 4 C s 130 -4.054123 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402703D+00
MO Center= 5.3D-01, 7.9D-02, -7.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.608865 4 C dxz 173 1.427164 6 C dyz
200 1.433490 7 C dxz 171 1.317402 6 C dxz
84 1.227404 3 C dxz 115 -0.939691 4 C dyz
68 -0.836009 3 C s 71 0.830752 3 C pz
187 0.660605 7 C pz 130 -0.633255 5 C s
Vector 136 Occ=0.000000D+00 E= 1.415468D+00
MO Center= 2.2D-01, 1.7D-01, -6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.887380 5 C dyz 57 1.776795 2 C dyz
84 1.693111 3 C dxz 130 -0.917811 5 C s
72 0.879352 3 C s 97 0.839895 4 C s
158 0.837906 6 C pz 173 0.815824 6 C dyz
115 0.779751 4 C dyz 10 -0.696685 1 O s
Vector 137 Occ=0.000000D+00 E= 1.427094D+00
MO Center= 3.1D-01, 2.2D-02, -5.6D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.858648 4 C s 159 -8.761231 6 C s
130 8.481445 5 C s 97 -7.132404 4 C s
126 -6.659935 5 C s 155 5.485920 6 C s
39 4.546617 2 C s 184 -4.543562 7 C s
40 4.428705 2 C px 73 -4.411358 3 C px
Vector 138 Occ=0.000000D+00 E= 1.435147D+00
MO Center= -5.9D-01, -1.6D+00, 5.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.247012 6 C s 43 22.781585 2 C s
189 12.739283 7 C px 160 6.292711 6 C px
190 -5.789372 7 C py 45 -5.563822 2 C py
39 -5.467510 2 C s 97 -4.594032 4 C s
72 -3.511693 3 C s 126 3.440095 5 C s
Vector 139 Occ=0.000000D+00 E= 1.440883D+00
MO Center= 1.1D+00, -1.8D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.977010 5 C s 43 15.162562 2 C s
155 13.932164 6 C s 97 13.034515 4 C s
72 -10.802453 3 C s 159 -10.152229 6 C s
130 9.270966 5 C s 68 -7.039879 3 C s
156 -6.837148 6 C px 160 6.741563 6 C px
Vector 140 Occ=0.000000D+00 E= 1.456037D+00
MO Center= 2.7D-01, 1.1D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.637803 5 C dxz 202 1.361947 7 C dyz
42 -1.292981 2 C pz 187 1.252875 7 C pz
191 -1.112482 7 C pz 55 -1.105380 2 C dxz
46 1.075737 2 C pz 57 1.020957 2 C dyz
86 -0.889388 3 C dyz 115 -0.838436 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478634D+00
MO Center= 7.6D-01, 7.8D-01, -8.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.912235 4 C s 68 -10.889996 3 C s
39 10.308155 2 C s 184 -9.007294 7 C s
40 6.121708 2 C px 43 5.932126 2 C s
186 -5.354383 7 C py 101 -4.508124 4 C s
70 3.655399 3 C py 69 -3.598837 3 C px
Vector 142 Occ=0.000000D+00 E= 1.497490D+00
MO Center= 8.6D-01, 3.7D-01, -7.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.399419 5 C s 68 17.477850 3 C s
155 -17.429802 6 C s 97 -17.339680 4 C s
188 16.825625 7 C s 98 13.376005 4 C px
72 -13.093990 3 C s 43 -12.684560 2 C s
69 12.477994 3 C px 128 -12.270338 5 C py
Vector 143 Occ=0.000000D+00 E= 1.500487D+00
MO Center= 7.3D-01, 9.9D-01, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.263550 7 C s 97 -13.341657 4 C s
41 8.907942 2 C py 69 8.886122 3 C px
155 -8.489572 6 C s 43 -8.179326 2 C s
186 7.251328 7 C py 72 -4.915369 3 C s
98 4.723930 4 C px 126 4.446940 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511530D+00
MO Center= 7.2D-01, 4.1D-01, -9.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.634976 7 C s 39 3.001562 2 C s
72 -2.895846 3 C s 98 2.627423 4 C px
43 -2.541531 2 C s 69 2.322228 3 C px
68 2.298045 3 C s 97 -2.274950 4 C s
128 -2.013393 5 C py 86 1.800447 3 C dyz
Vector 145 Occ=0.000000D+00 E= 1.518772D+00
MO Center= 8.5D-01, -3.2D-01, -7.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.760122 7 C s 155 -15.053240 6 C s
126 14.511044 5 C s 39 -11.683826 2 C s
186 10.625915 7 C py 159 8.914217 6 C s
188 -7.793725 7 C s 68 -7.185726 3 C s
157 -6.738628 6 C py 41 6.665494 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538502D+00
MO Center= 8.8D-01, 5.4D-01, -9.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.916702 3 C s 97 -19.330315 4 C s
126 17.028414 5 C s 39 -12.583858 2 C s
99 10.302927 4 C py 40 -8.784732 2 C px
70 -8.688563 3 C py 213 6.486940 8 O s
101 6.176984 4 C s 128 6.172631 5 C py
Vector 147 Occ=0.000000D+00 E= 1.554675D+00
MO Center= 2.6D-01, 6.3D-01, -3.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.236670 2 C s 39 11.262785 2 C s
155 -11.305275 6 C s 159 -9.555232 6 C s
101 -5.781129 4 C s 74 5.672119 3 C py
185 5.521608 7 C px 131 -5.254524 5 C px
189 5.154924 7 C px 102 5.117895 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578381D+00
MO Center= 1.4D-01, 1.2D-01, -2.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.150210 7 C s 39 14.078390 2 C s
68 -10.326709 3 C s 160 9.591083 6 C px
130 -8.118401 5 C s 72 -7.089714 3 C s
10 6.618459 1 O s 40 6.388708 2 C px
132 6.285910 5 C py 126 6.236621 5 C s
Vector 149 Occ=0.000000D+00 E= 1.603834D+00
MO Center= -8.4D-01, 7.2D-01, 5.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.283981 6 C s 186 -9.318209 7 C py
41 -8.462161 2 C py 130 -8.089161 5 C s
184 -7.515350 7 C s 72 6.530772 3 C s
73 6.548623 3 C px 97 -6.122965 4 C s
128 5.683406 5 C py 213 -5.691914 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611271D+00
MO Center= 8.2D-01, 1.6D-02, -9.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.371973 2 C s 186 -12.358166 7 C py
40 11.696395 2 C px 68 -9.638030 3 C s
213 -8.890292 8 O s 184 -8.336711 7 C s
126 7.755400 5 C s 10 6.981734 1 O s
43 -7.007422 2 C s 188 -5.035433 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637563D+00
MO Center= 4.1D-01, 2.6D-01, -5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.789772 2 C s 68 -17.065507 3 C s
184 -16.218065 7 C s 43 -10.689917 2 C s
97 9.995592 4 C s 130 -9.714617 5 C s
155 9.598643 6 C s 188 8.890928 7 C s
131 6.917146 5 C px 185 5.923979 7 C px
Vector 152 Occ=0.000000D+00 E= 1.646813D+00
MO Center= 3.2D-01, 1.1D-01, 2.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.658287 2 C s 188 7.772554 7 C s
155 7.658362 6 C s 184 -7.454149 7 C s
185 -6.531119 7 C px 130 -5.989666 5 C s
156 -5.149864 6 C px 101 5.115976 4 C s
41 3.910618 2 C py 70 3.855254 3 C py
Vector 153 Occ=0.000000D+00 E= 1.652011D+00
MO Center= 6.9D-02, 3.3D-01, -1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.612553 2 C s 184 -13.307450 7 C s
188 13.171423 7 C s 155 12.117591 6 C s
185 -12.043404 7 C px 130 -11.642423 5 C s
156 -9.515499 6 C px 70 7.904294 3 C py
101 7.668188 4 C s 41 7.311705 2 C py
Vector 154 Occ=0.000000D+00 E= 1.667717D+00
MO Center= 3.5D-01, 7.0D-01, -4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.957720 6 C s 101 -12.422358 4 C s
155 -12.086864 6 C s 68 -10.747328 3 C s
97 10.710345 4 C s 72 9.863538 3 C s
73 8.642198 3 C px 184 7.459294 7 C s
45 7.069278 2 C py 102 6.569201 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700140D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.836431 5 C dxz 115 -2.404771 4 C dyz
173 2.029395 6 C dyz 86 1.487934 3 C dyz
113 -1.318271 4 C dxz 133 1.249532 5 C pz
104 -1.235603 4 C pz 191 1.211668 7 C pz
129 -1.196670 5 C pz 84 -1.180858 3 C dxz
Vector 156 Occ=0.000000D+00 E= 1.714405D+00
MO Center= 9.1D-01, 1.1D-01, -9.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.563903 2 C s 130 18.509794 5 C s
188 -12.444901 7 C s 97 9.243972 4 C s
159 -9.033439 6 C s 155 8.324429 6 C s
131 -7.864664 5 C px 101 -7.508067 4 C s
126 -7.134204 5 C s 72 -6.629894 3 C s
Vector 157 Occ=0.000000D+00 E= 1.733201D+00
MO Center= 2.5D-01, -1.6D-01, -3.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -30.987883 7 C s 155 29.705516 6 C s
68 -28.261955 3 C s 39 26.808702 2 C s
126 -26.150193 5 C s 97 21.750315 4 C s
185 -12.089793 7 C px 40 11.026804 2 C px
213 -10.512966 8 O s 101 -10.432682 4 C s
Vector 158 Occ=0.000000D+00 E= 1.816934D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.697440 6 C s 72 5.986424 3 C s
160 -5.037601 6 C px 43 -4.982869 2 C s
73 4.692073 3 C px 45 4.328355 2 C py
131 4.315217 5 C px 130 -4.047126 5 C s
101 -3.320138 4 C s 126 3.315113 5 C s
Vector 159 Occ=0.000000D+00 E= 1.847146D+00
MO Center= -9.6D-02, -1.8D-01, 8.5D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.226007 2 C s 184 -14.745100 7 C s
126 -10.712963 5 C s 68 -10.637019 3 C s
97 10.674605 4 C s 186 -10.388114 7 C py
188 -8.745566 7 C s 155 8.283812 6 C s
40 7.941619 2 C px 157 7.201068 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899042D+00
MO Center= -1.1D-02, -7.6D-01, -9.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.594681 2 C s 68 -10.681152 3 C s
155 9.414719 6 C s 184 -6.209205 7 C s
186 -5.938811 7 C py 213 -5.722012 8 O s
126 -5.673124 5 C s 101 5.560382 4 C s
40 5.421448 2 C px 97 5.202196 4 C s
Vector 161 Occ=0.000000D+00 E= 1.938345D+00
MO Center= -1.2D+00, -6.7D-01, 9.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.141077 6 C s 43 -1.470221 2 C s
28 -1.335125 1 O dyz 155 -1.319569 6 C s
72 1.205665 3 C s 200 1.103510 7 C dxz
68 1.067155 3 C s 73 1.008381 3 C px
130 -0.996820 5 C s 229 -0.998788 8 O dxz
Vector 162 Occ=0.000000D+00 E= 1.944899D+00
MO Center= 2.9D-01, -4.6D-01, -2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.051244 6 C s 155 5.650143 6 C s
68 -4.323882 3 C s 43 4.244877 2 C s
126 -3.742080 5 C s 39 3.691182 2 C s
73 -2.973336 3 C px 172 -2.936235 6 C dyy
186 -2.576853 7 C py 97 2.556616 4 C s
Vector 163 Occ=0.000000D+00 E= 2.028872D+00
MO Center= -7.8D-01, 1.2D-01, 3.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.686630 7 C s 68 -4.651955 3 C s
132 3.879529 5 C py 160 3.859144 6 C px
72 -3.782110 3 C s 130 -3.783754 5 C s
56 3.653478 2 C dyy 82 -3.379134 3 C dxx
97 3.350958 4 C s 161 2.984427 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075586D+00
MO Center= -1.3D+00, -2.6D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.699535 2 C dxz 26 1.676905 1 O dxz
231 1.010168 8 O dyz 84 -0.791832 3 C dxz
13 0.751371 1 O pz 188 -0.721416 7 C s
86 0.716896 3 C dyz 112 0.680243 4 C dxy
83 0.675656 3 C dxy 43 0.566154 2 C s
Vector 165 Occ=0.000000D+00 E= 2.093720D+00
MO Center= 9.6D-01, 7.0D-01, -7.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.152747 6 C s 98 -4.666006 4 C px
39 4.635640 2 C s 128 4.625511 5 C py
186 -4.606493 7 C py 184 -4.357900 7 C s
68 -4.324978 3 C s 69 -4.211702 3 C px
141 4.149210 5 C dxy 41 -3.557432 2 C py
Vector 166 Occ=0.000000D+00 E= 2.104742D+00
MO Center= -9.6D-01, -2.7D-01, 4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.358271 2 C dyz 200 -1.940285 7 C dxz
84 1.408047 3 C dxz 171 -1.406868 6 C dxz
28 -1.395491 1 O dyz 144 -1.401771 5 C dyz
86 1.218517 3 C dyz 101 -1.183930 4 C s
113 1.126378 4 C dxz 202 1.103075 7 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151322D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.422268 4 C s 68 -6.831793 3 C s
112 -5.920061 4 C dxy 83 -5.544590 3 C dxy
126 -4.594740 5 C s 69 -3.648471 3 C px
141 -3.641514 5 C dxy 39 3.304500 2 C s
159 -2.906652 6 C s 40 2.838267 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164777D+00
MO Center= 1.5D+00, 3.1D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.102778 5 C s 155 -8.528093 6 C s
97 -7.536557 4 C s 143 5.344228 5 C dyy
130 5.131835 5 C s 157 -5.014127 6 C py
68 4.917869 3 C s 39 -4.408258 2 C s
127 -4.213727 5 C px 99 4.031349 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257389D+00
MO Center= -1.4D-01, -4.0D-01, -1.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.904919 4 C s 43 -9.408754 2 C s
155 8.980990 6 C s 68 -8.633958 3 C s
40 7.652275 2 C px 126 -7.675166 5 C s
97 6.874792 4 C s 188 6.540396 7 C s
186 -5.650695 7 C py 39 5.340494 2 C s
Vector 170 Occ=0.000000D+00 E= 2.364784D+00
MO Center= 2.2D-01, 4.5D-01, -7.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.257686 11 H s 114 -8.114506 4 C dyy
244 -7.116301 10 H s 112 -7.064198 4 C dxy
93 -6.626543 4 C s 97 6.291600 4 C s
83 -6.167690 3 C dxy 85 5.552852 3 C dyy
68 -4.915439 3 C s 64 4.843516 3 C s
Vector 171 Occ=0.000000D+00 E= 2.373980D+00
MO Center= -5.3D-01, -8.4D-01, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.010424 11 H s 140 -3.810217 5 C dxx
114 3.704403 4 C dyy 264 3.288564 12 H s
93 3.131609 4 C s 112 3.000047 4 C dxy
126 2.834110 5 C s 122 -2.786077 5 C s
97 -2.771693 4 C s 202 2.352141 7 C dyz
Vector 172 Occ=0.000000D+00 E= 2.389557D+00
MO Center= -4.3D-01, 3.6D-02, -1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.236232 5 C dxx 264 -7.176824 12 H s
122 6.591484 5 C s 130 6.569063 5 C s
172 -5.684508 6 C dyy 126 -4.777384 5 C s
274 4.774596 13 H s 151 -4.701276 6 C s
114 -4.655054 4 C dyy 93 -4.376681 4 C s
Vector 173 Occ=0.000000D+00 E= 2.505712D+00
MO Center= -9.9D-01, 1.7D-01, 6.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.193160 4 C s 10 9.579640 1 O s
140 9.575205 5 C dxx 43 9.148204 2 C s
264 -8.610504 12 H s 126 -7.790115 5 C s
97 7.459984 4 C s 234 -7.207763 9 H s
155 7.115220 6 C s 274 7.149493 13 H s
Vector 174 Occ=0.000000D+00 E= 2.543915D+00
MO Center= -1.0D+00, -3.7D-02, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.205229 1 O s 130 4.018577 5 C s
126 3.821307 5 C s 72 -3.556443 3 C s
53 -3.249337 2 C dxx 11 3.225402 1 O px
39 -3.236383 2 C s 159 2.791217 6 C s
264 2.710383 12 H s 140 -2.691700 5 C dxx
Vector 175 Occ=0.000000D+00 E= 2.633229D+00
MO Center= -7.6D-01, 4.3D-01, 5.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.348175 3 C dxy 68 11.055357 3 C s
130 -10.484275 5 C s 97 -10.183374 4 C s
39 -10.025428 2 C s 126 9.888080 5 C s
244 9.750086 10 H s 112 9.035655 4 C dxy
254 -8.357562 11 H s 155 -8.123176 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701049D+00
MO Center= -6.0D-01, -8.6D-02, 4.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.031417 6 C dxy 10 -7.588788 1 O s
274 7.275372 13 H s 199 6.599715 7 C dxy
126 -6.071660 5 C s 264 -5.780967 12 H s
140 5.687625 5 C dxx 155 5.143893 6 C s
172 -4.076572 6 C dyy 188 3.905378 7 C s
Vector 177 Occ=0.000000D+00 E= 2.798031D+00
MO Center= 5.4D-01, 3.8D-01, -6.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -0.959211 7 C dxy 170 -0.936061 6 C dxy
155 -0.913107 6 C s 126 0.890795 5 C s
43 -0.704513 2 C s 213 0.703848 8 O s
97 -0.672180 4 C s 264 0.653077 12 H s
274 -0.651389 13 H s 68 0.643872 3 C s
Vector 178 Occ=0.000000D+00 E= 2.813054D+00
MO Center= -9.2D-01, -1.0D+00, 6.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.445393 2 C s 155 7.470680 6 C s
188 -6.919691 7 C s 159 -5.732793 6 C s
199 5.042232 7 C dxy 126 -4.710891 5 C s
213 -4.622226 8 O s 170 4.379501 6 C dxy
68 -4.354865 3 C s 72 3.901711 3 C s
Vector 179 Occ=0.000000D+00 E= 2.834773D+00
MO Center= -8.0D-01, -1.4D+00, 6.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.491771 8 O s 186 6.512591 7 C py
39 -5.326426 2 C s 10 -5.216372 1 O s
215 4.750550 8 O py 180 -4.373113 7 C s
201 -4.280125 7 C dyy 40 -4.236921 2 C px
185 3.955064 7 C px 101 3.601528 4 C s
Vector 180 Occ=0.000000D+00 E= 2.944554D+00
MO Center= -1.5D+00, 1.0D-01, 9.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.290965 6 C s 101 6.086085 4 C s
188 5.899499 7 C s 189 4.442365 7 C px
68 3.073639 3 C s 54 -2.992543 2 C dxy
44 -2.676102 2 C px 201 -2.680886 7 C dyy
130 -2.562328 5 C s 213 2.559009 8 O s
Vector 181 Occ=0.000000D+00 E= 2.974244D+00
MO Center= 1.0D+00, 6.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.229179 5 C pz 68 1.068919 3 C s
67 -1.052710 3 C pz 188 1.054596 7 C s
101 0.948290 4 C s 121 -0.914203 5 C pz
63 0.777238 3 C pz 155 -0.769685 6 C s
97 -0.762613 4 C s 159 -0.690993 6 C s
Vector 182 Occ=0.000000D+00 E= 2.990515D+00
MO Center= 1.2D+00, 8.1D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.788891 5 C s 254 2.115213 11 H s
213 -2.010848 8 O s 264 1.846262 12 H s
188 -1.647458 7 C s 184 1.570747 7 C s
274 1.404637 13 H s 244 1.366118 10 H s
40 -1.304036 2 C px 10 -1.296906 1 O s
Vector 183 Occ=0.000000D+00 E= 2.991725D+00
MO Center= 1.3D+00, 9.1D-01, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.983841 5 C s 101 2.704091 4 C s
254 2.509248 11 H s 264 2.386700 12 H s
184 2.195293 7 C s 244 2.124896 10 H s
213 -2.013142 8 O s 40 -1.967100 2 C px
10 -1.875918 1 O s 69 1.555221 3 C px
Vector 184 Occ=0.000000D+00 E= 3.013963D+00
MO Center= 5.4D-02, 4.1D-03, -1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.262134 2 C pz 154 -0.968219 6 C pz
34 -0.897287 2 C pz 150 0.723302 6 C pz
67 -0.527959 3 C pz 200 0.455639 7 C dxz
84 0.445068 3 C dxz 183 0.423621 7 C pz
86 0.412877 3 C dyz 42 -0.400097 2 C pz
Vector 185 Occ=0.000000D+00 E= 3.066761D+00
MO Center= -1.3D-01, -4.2D-01, -3.6D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.472280 7 C pz 179 -1.007913 7 C pz
67 -0.653002 3 C pz 187 -0.651810 7 C pz
231 -0.651147 8 O dyz 57 0.644749 2 C dyz
200 -0.599162 7 C dxz 38 -0.591645 2 C pz
42 0.500374 2 C pz 125 -0.480774 5 C pz
Vector 186 Occ=0.000000D+00 E= 3.135707D+00
MO Center= 1.1D+00, 4.7D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.921710 2 C s 186 -3.876237 7 C py
264 3.726901 12 H s 184 -3.473640 7 C s
244 -3.327215 10 H s 127 -3.114493 5 C px
130 2.880411 5 C s 274 2.852917 13 H s
254 -2.821364 11 H s 40 2.631059 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163259D+00
MO Center= 2.7D-01, 2.3D-01, -3.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.639453 2 C s 159 -6.738275 6 C s
189 4.271926 7 C px 160 3.552930 6 C px
155 2.917952 6 C s 190 -2.587397 7 C py
101 -2.233133 4 C s 186 -1.992961 7 C py
274 1.880306 13 H s 45 -1.866458 2 C py
Vector 188 Occ=0.000000D+00 E= 3.200696D+00
MO Center= 1.1D+00, 5.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.866993 6 C s 68 5.683106 3 C s
70 -3.827675 3 C py 244 3.780409 10 H s
274 3.691821 13 H s 157 3.586923 6 C py
39 -3.125287 2 C s 127 2.915243 5 C px
126 -2.874087 5 C s 254 -2.706703 11 H s
Vector 189 Occ=0.000000D+00 E= 3.255223D+00
MO Center= 5.4D-01, 4.0D-01, -6.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.828667 5 C dyz 51 0.782686 2 C dyz
78 -0.687046 3 C dxz 107 0.665356 4 C dxz
165 -0.624498 6 C dxz 194 0.618259 7 C dxz
43 -0.531855 2 C s 57 -0.521812 2 C dyz
80 -0.520491 3 C dyz 144 -0.473937 5 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266789D+00
MO Center= 6.5D-01, 3.6D-01, -7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.755695 5 C dxz 183 0.718967 7 C pz
109 0.644867 4 C dyz 167 -0.617801 6 C dyz
49 -0.609079 2 C dxz 80 0.567136 3 C dyz
84 0.512804 3 C dxz 68 -0.493168 3 C s
142 -0.482366 5 C dxz 107 0.468504 4 C dxz
Vector 191 Occ=0.000000D+00 E= 3.297714D+00
MO Center= 6.6D-01, 3.5D-01, -7.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.925109 5 C pz 154 0.882342 6 C pz
67 -0.876421 3 C pz 38 0.871763 2 C pz
96 0.848005 4 C pz 115 -0.789604 4 C dyz
202 -0.755988 7 C dyz 173 0.735154 6 C dyz
55 0.706309 2 C dxz 142 0.698480 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328248D+00
MO Center= -4.1D-01, 5.1D-02, 2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.979748 1 O s 43 5.469928 2 C s
159 -4.813927 6 C s 213 4.099258 8 O s
14 -3.013142 1 O s 68 -2.544069 3 C s
189 1.896040 7 C px 27 -1.752477 1 O dyy
45 -1.708044 2 C py 29 -1.642227 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408052D+00
MO Center= 4.8D-01, 2.5D-01, -5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.397654 4 C s 10 2.378933 1 O s
159 -2.373717 6 C s 43 1.937608 2 C s
155 -1.605292 6 C s 184 -1.577982 7 C s
101 1.536518 4 C s 213 1.445638 8 O s
72 1.209664 3 C s 132 -1.120185 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424745D+00
MO Center= 2.3D-01, 1.3D-01, -3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.754186 8 O s 10 4.594948 1 O s
43 4.293748 2 C s 126 3.610418 5 C s
159 -2.565679 6 C s 157 -2.230002 6 C py
14 -2.184009 1 O s 186 2.140882 7 C py
39 -1.883653 2 C s 189 1.886909 7 C px
Vector 195 Occ=0.000000D+00 E= 3.478071D+00
MO Center= 6.7D-01, 1.6D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.074485 7 C s 43 3.770408 2 C s
68 -3.674458 3 C s 213 3.290446 8 O s
186 2.247901 7 C py 160 2.158353 6 C px
70 2.014482 3 C py 157 -1.635862 6 C py
155 -1.593186 6 C s 131 -1.555422 5 C px
Vector 196 Occ=0.000000D+00 E= 3.482187D+00
MO Center= 7.7D-01, 4.6D-01, -8.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.136353 2 C s 68 -4.111130 3 C s
39 2.980523 2 C s 126 -2.624613 5 C s
155 2.632370 6 C s 188 -2.437427 7 C s
213 -2.224040 8 O s 97 2.023667 4 C s
10 1.904745 1 O s 40 1.908683 2 C px
Vector 197 Occ=0.000000D+00 E= 3.489344D+00
MO Center= 5.9D-02, -4.0D-01, -1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.890204 8 O s 155 10.428944 6 C s
39 8.723493 2 C s 68 -8.347532 3 C s
126 -8.289553 5 C s 188 -7.426029 7 C s
43 6.840992 2 C s 186 -6.566301 7 C py
184 -6.393322 7 C s 40 4.880978 2 C px
Vector 198 Occ=0.000000D+00 E= 3.492448D+00
MO Center= 6.2D-01, 5.2D-01, -6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.184898 2 C s 68 -3.173155 3 C s
213 -3.024915 8 O s 155 2.914613 6 C s
39 2.687609 2 C s 188 -2.419731 7 C s
126 -2.401445 5 C s 186 -1.759487 7 C py
10 1.727665 1 O s 40 1.688308 2 C px
Vector 199 Occ=0.000000D+00 E= 3.503694D+00
MO Center= 2.8D-01, 2.2D-01, -4.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.623883 1 O s 43 7.428816 2 C s
97 6.886362 4 C s 184 -6.661010 7 C s
68 -5.694358 3 C s 40 5.130527 2 C px
213 -5.013920 8 O s 155 4.937472 6 C s
159 -4.386830 6 C s 185 -3.602601 7 C px
Vector 200 Occ=0.000000D+00 E= 3.535462D+00
MO Center= 3.5D-01, -1.5D-01, -4.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.957842 6 C dxz 196 -0.833957 7 C dyz
39 -0.811107 2 C s 51 0.798768 2 C dyz
57 -0.788028 2 C dyz 126 0.766786 5 C s
213 0.735909 8 O s 171 -0.700446 6 C dxz
202 0.616922 7 C dyz 194 -0.610864 7 C dxz
Vector 201 Occ=0.000000D+00 E= 3.562207D+00
MO Center= 6.6D-01, 6.6D-01, -7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.236200 2 C s 213 -5.217460 8 O s
186 -4.511325 7 C py 40 4.455118 2 C px
184 -4.167486 7 C s 43 4.024577 2 C s
126 -3.909834 5 C s 10 3.678550 1 O s
70 3.318553 3 C py 68 -2.962803 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566628D+00
MO Center= 4.7D-01, 3.9D-01, -6.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.721100 4 C s 39 5.509613 2 C s
97 4.605104 4 C s 126 -4.564566 5 C s
10 3.985420 1 O s 159 3.233542 6 C s
43 2.985089 2 C s 155 -2.610122 6 C s
14 -2.433845 1 O s 184 -2.395703 7 C s
Vector 203 Occ=0.000000D+00 E= 3.574771D+00
MO Center= 3.5D-01, 3.4D-01, -3.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.229055 3 C s 103 2.544324 4 C py
39 -2.501385 2 C s 130 2.334514 5 C s
70 -2.146817 3 C py 99 1.991390 4 C py
184 -1.729185 7 C s 41 -1.717186 2 C py
159 1.629582 6 C s 255 -1.536421 11 H s
Vector 204 Occ=0.000000D+00 E= 3.576805D+00
MO Center= 4.9D-01, 5.2D-01, -6.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.847846 3 C s 103 3.489274 4 C py
130 3.303261 5 C s 101 -2.851606 4 C s
159 2.552950 6 C s 184 -2.553727 7 C s
70 -2.521546 3 C py 39 -2.387642 2 C s
41 -2.367903 2 C py 99 2.303411 4 C py
Vector 205 Occ=0.000000D+00 E= 3.590149D+00
MO Center= 1.1D+00, -6.3D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.525491 2 C s 159 -5.574247 6 C s
155 -5.502844 6 C s 160 4.472727 6 C px
130 4.223087 5 C s 72 -4.023141 3 C s
126 3.911518 5 C s 131 -3.699965 5 C px
157 -3.663107 6 C py 213 3.659898 8 O s
Vector 206 Occ=0.000000D+00 E= 3.675594D+00
MO Center= 5.1D-01, 2.8D-01, -5.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.475884 3 C s 213 -4.409025 8 O s
186 -4.276917 7 C py 40 4.085238 2 C px
68 -3.844342 3 C s 188 -3.712042 7 C s
132 -3.478414 5 C py 39 3.232665 2 C s
102 2.800815 4 C px 126 -2.751243 5 C s
Vector 207 Occ=0.000000D+00 E= 3.682832D+00
MO Center= 6.3D-01, 1.6D-01, -7.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.469583 6 C s 43 -5.021658 2 C s
130 -2.906795 5 C s 40 -2.770941 2 C px
45 2.576790 2 C py 101 -2.479242 4 C s
127 2.275670 5 C px 189 -2.090559 7 C px
73 1.971140 3 C px 97 1.906390 4 C s
Vector 208 Occ=0.000000D+00 E= 3.710516D+00
MO Center= 2.0D-01, 3.3D-01, -3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.431423 4 C s 202 -1.316331 7 C dyz
196 1.239820 7 C dyz 184 -1.070693 7 C s
126 -1.010461 5 C s 68 -0.975603 3 C s
107 -0.916613 4 C dxz 155 0.897264 6 C s
113 0.886894 4 C dxz 159 0.864349 6 C s
Vector 209 Occ=0.000000D+00 E= 3.724733D+00
MO Center= 6.5D-01, -9.1D-02, -7.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.304306 7 C dxz 194 1.191763 7 C dxz
138 -0.783781 5 C dyz 171 -0.773884 6 C dxz
109 -0.712219 4 C dyz 115 0.712468 4 C dyz
144 0.680494 5 C dyz 158 0.683677 6 C pz
165 0.656175 6 C dxz 86 -0.635643 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.739751D+00
MO Center= 8.0D-01, 3.6D-01, -9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.214013 2 C dxz 97 -1.105884 4 C s
184 1.090306 7 C s 49 -0.981069 2 C dxz
142 -0.958759 5 C dxz 173 -0.937863 6 C dyz
68 0.897892 3 C s 129 0.874674 5 C pz
136 0.840372 5 C dxz 167 0.839972 6 C dyz
Vector 211 Occ=0.000000D+00 E= 3.745330D+00
MO Center= -2.3D-01, -1.4D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.556576 7 C s 97 8.019724 4 C s
101 -5.695891 4 C s 126 -5.716462 5 C s
155 5.647256 6 C s 68 -5.034848 3 C s
274 4.370055 13 H s 130 -4.304110 5 C s
72 4.258263 3 C s 159 4.104738 6 C s
Vector 212 Occ=0.000000D+00 E= 3.756478D+00
MO Center= 5.5D-01, 2.6D-01, -7.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.737850 2 C s 68 -3.080854 3 C s
97 2.798048 4 C s 184 -2.223908 7 C s
186 -2.078543 7 C py 264 -1.958614 12 H s
244 -1.929913 10 H s 72 1.541748 3 C s
10 -1.509597 1 O s 64 1.479840 3 C s
Vector 213 Occ=0.000000D+00 E= 3.762470D+00
MO Center= 4.4D-01, 3.8D-01, -4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.673190 7 C s 39 1.559410 2 C s
68 -1.406683 3 C s 97 1.291008 4 C s
72 1.168012 3 C s 130 -1.083267 5 C s
186 -1.031251 7 C py 101 -1.003981 4 C s
264 -0.960028 12 H s 171 0.955145 6 C dxz
Vector 214 Occ=0.000000D+00 E= 3.806962D+00
MO Center= 4.6D-01, 4.8D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.051486 5 C s 97 14.868757 4 C s
155 10.265555 6 C s 68 -8.791768 3 C s
184 -6.586299 7 C s 99 -6.294391 4 C py
127 6.184018 5 C px 39 5.842925 2 C s
157 4.563065 6 C py 69 -4.312402 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863262D+00
MO Center= 5.7D-01, -6.8D-02, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.332499 6 C s 184 -6.189627 7 C s
185 -4.168718 7 C px 39 3.648076 2 C s
254 3.385612 11 H s 130 -3.115508 5 C s
156 -2.935139 6 C px 244 -2.948532 10 H s
114 -2.704767 4 C dyy 43 -2.498793 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867812D+00
MO Center= 5.5D-01, 2.9D-01, -6.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.738527 2 C dxz 202 -1.677457 7 C dyz
142 1.638104 5 C dxz 173 1.460188 6 C dyz
86 1.447719 3 C dyz 115 -1.443493 4 C dyz
71 -1.042532 3 C pz 129 -1.017482 5 C pz
100 0.984557 4 C pz 42 0.958323 2 C pz
Vector 217 Occ=0.000000D+00 E= 3.884102D+00
MO Center= 7.6D-01, 5.0D-01, -8.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.446208 3 C s 39 -5.636466 2 C s
97 -4.921759 4 C s 130 4.530988 5 C s
188 -4.191859 7 C s 122 -3.390021 5 C s
98 3.307363 4 C px 156 3.134978 6 C px
155 -2.953874 6 C s 41 -2.918563 2 C py
Vector 218 Occ=0.000000D+00 E= 3.897763D+00
MO Center= -1.2D-01, 6.1D-01, -2.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.556940 2 C s 126 -2.217426 5 C s
68 -2.198437 3 C s 97 2.089925 4 C s
184 -1.915738 7 C s 155 1.685641 6 C s
40 1.456023 2 C px 186 -1.434717 7 C py
144 -1.240433 5 C dyz 70 1.168254 3 C py
Vector 219 Occ=0.000000D+00 E= 3.914118D+00
MO Center= 2.7D-01, 5.2D-01, -3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.890856 2 C s 68 -9.879869 3 C s
126 -8.424004 5 C s 155 8.255193 6 C s
97 8.184921 4 C s 184 -8.053190 7 C s
70 5.403051 3 C py 40 5.157297 2 C px
127 4.604633 5 C px 264 -4.236688 12 H s
Vector 220 Occ=0.000000D+00 E= 3.924382D+00
MO Center= 4.1D-01, 2.9D-01, -5.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.030144 7 C s 39 5.105135 2 C s
186 -4.371823 7 C py 72 -4.010848 3 C s
132 3.681296 5 C py 160 3.650411 6 C px
54 -3.335792 2 C dxy 112 -3.147192 4 C dxy
40 2.941235 2 C px 102 -2.933443 4 C px
Vector 221 Occ=0.000000D+00 E= 3.969009D+00
MO Center= -1.5D+00, 7.6D-01, 8.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.665850 2 C dyz 39 1.229744 2 C s
184 -1.073553 7 C s 239 0.994217 9 H pz
155 0.983743 6 C s 68 -0.928045 3 C s
200 -0.891079 7 C dxz 51 -0.882704 2 C dyz
101 0.855950 4 C s 144 -0.785250 5 C dyz
Vector 222 Occ=0.000000D+00 E= 4.026656D+00
MO Center= 6.0D-01, 3.4D-01, -7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.421678 7 C s 39 16.764250 2 C s
68 -12.970798 3 C s 97 12.901786 4 C s
155 12.791233 6 C s 126 -11.800284 5 C s
112 8.476325 4 C dxy 186 -7.534411 7 C py
40 7.428209 2 C px 170 -6.994927 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.058833D+00
MO Center= 5.0D-01, 2.9D-01, -6.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.282970 7 C s 72 4.992606 3 C s
132 -4.350068 5 C py 159 -4.293461 6 C s
54 -3.826362 2 C dxy 102 3.450297 4 C px
141 -3.299919 5 C dxy 43 3.042296 2 C s
128 2.700129 5 C py 185 2.675282 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097088D+00
MO Center= 1.2D+00, 1.3D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.681215 10 H pz 269 0.609276 12 H pz
259 0.596377 11 H pz 252 -0.556207 10 H pz
80 -0.480208 3 C dyz 272 -0.465727 12 H pz
86 0.458166 3 C dyz 262 -0.446828 11 H pz
130 0.441176 5 C s 136 -0.419533 5 C dxz
Vector 225 Occ=0.000000D+00 E= 4.138280D+00
MO Center= 9.5D-01, 1.2D+00, -9.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.809914 10 H pz 252 -0.720336 10 H pz
269 -0.709349 12 H pz 142 -0.700172 5 C dxz
136 0.680464 5 C dxz 272 0.624244 12 H pz
86 0.612016 3 C dyz 80 -0.571563 3 C dyz
78 0.425020 3 C dxz 84 -0.408498 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163142D+00
MO Center= 1.5D+00, 9.5D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.855454 11 H pz 115 0.801208 4 C dyz
262 -0.794808 11 H pz 109 -0.716216 4 C dyz
279 -0.644651 13 H pz 173 0.587714 6 C dyz
167 -0.579387 6 C dyz 282 0.571318 13 H pz
86 -0.396626 3 C dyz 113 0.356358 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.181540D+00
MO Center= -5.8D-01, 4.9D-01, 3.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.450903 2 C s 68 6.341784 3 C s
130 6.086374 5 C s 155 -5.298292 6 C s
97 -4.843351 4 C s 126 4.667626 5 C s
39 -3.888420 2 C s 188 -3.634667 7 C s
101 -3.515847 4 C s 159 -3.155341 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189655D+00
MO Center= 1.9D+00, -2.2D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.272482 2 C s 130 1.096877 5 C s
68 1.038210 3 C s 155 -0.889812 6 C s
97 -0.822225 4 C s 279 0.816810 13 H pz
282 -0.753242 13 H pz 126 0.731245 5 C s
39 -0.700911 2 C s 188 -0.679909 7 C s
Vector 229 Occ=0.000000D+00 E= 4.211344D+00
MO Center= 1.8D-01, 1.7D-01, -3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.075919 2 C s 126 -11.583104 5 C s
68 -10.720471 3 C s 155 10.361515 6 C s
184 -9.311061 7 C s 97 9.223415 4 C s
159 -5.212455 6 C s 70 4.504153 3 C py
40 4.181783 2 C px 122 4.100060 5 C s
Vector 230 Occ=0.000000D+00 E= 4.249661D+00
MO Center= 3.3D-01, 7.7D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.891643 4 C s 184 -5.091562 7 C s
254 5.114260 11 H s 68 -4.898958 3 C s
93 -4.175646 4 C s 112 -3.937577 4 C dxy
114 -3.878644 4 C dyy 39 3.491805 2 C s
43 3.366949 2 C s 101 -3.078642 4 C s
Vector 231 Occ=0.000000D+00 E= 4.265595D+00
MO Center= 7.0D-01, 4.4D-01, -7.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -3.602190 12 H s 126 -3.549641 5 C s
97 3.478291 4 C s 140 3.310720 5 C dxx
244 2.779250 10 H s 254 2.761897 11 H s
114 -2.650229 4 C dyy 274 -2.634012 13 H s
122 2.475453 5 C s 83 2.258291 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286158D+00
MO Center= 6.5D-01, 5.0D-01, -8.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.858817 6 C s 126 8.667772 5 C s
184 7.571787 7 C s 39 -5.430473 2 C s
97 -5.345931 4 C s 274 -5.131159 13 H s
188 4.959455 7 C s 140 -4.586587 5 C dxx
264 4.436158 12 H s 151 4.381964 6 C s
Vector 233 Occ=0.000000D+00 E= 4.325207D+00
MO Center= 3.3D-01, 1.8D-01, -4.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.165332 4 C s 68 4.787751 3 C s
184 3.782114 7 C s 170 3.756301 6 C dxy
159 -3.442035 6 C s 101 2.979095 4 C s
126 2.788949 5 C s 39 -2.753509 2 C s
155 -2.697205 6 C s 199 2.577341 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373572D+00
MO Center= 8.8D-01, 7.1D-01, -9.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.079251 4 C s 68 -7.178900 3 C s
43 5.227892 2 C s 101 -5.154243 4 C s
64 4.213610 3 C s 126 -4.099961 5 C s
93 -4.058994 4 C s 155 3.999377 6 C s
184 -3.890299 7 C s 82 3.492777 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406456D+00
MO Center= -2.5D-01, 6.3D-01, -8.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.269194 3 C s 126 7.707319 5 C s
39 -5.691602 2 C s 155 -5.443021 6 C s
97 -5.055631 4 C s 130 -3.499235 5 C s
41 -3.081115 2 C py 93 3.063954 4 C s
122 -2.773913 5 C s 70 -2.497487 3 C py
Vector 236 Occ=0.000000D+00 E= 4.425499D+00
MO Center= 1.6D+00, 9.7D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.311063 4 C s 128 -4.599878 5 C py
126 -4.220407 5 C s 99 -4.043908 4 C py
72 -4.016336 3 C s 143 3.012421 5 C dyy
93 -2.697831 4 C s 111 -2.697667 4 C dxx
102 -2.582349 4 C px 132 2.546770 5 C py
Vector 237 Occ=0.000000D+00 E= 4.432700D+00
MO Center= -7.8D-01, 1.1D+00, 3.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.519922 3 C s 101 -4.341766 4 C s
39 -3.330319 2 C s 40 -3.286705 2 C px
69 2.985998 3 C px 10 -2.719889 1 O s
98 2.555760 4 C px 170 -2.442205 6 C dxy
43 2.336226 2 C s 184 2.301203 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508791D+00
MO Center= 4.8D-01, 4.1D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.459678 2 C s 159 -7.257338 6 C s
155 6.019671 6 C s 188 -5.667822 7 C s
39 -5.344722 2 C s 130 5.071075 5 C s
126 -5.020978 5 C s 170 -4.453609 6 C dxy
128 4.390397 5 C py 41 -4.351773 2 C py
Vector 239 Occ=0.000000D+00 E= 4.535159D+00
MO Center= 7.6D-01, 8.2D-02, -8.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.523634 3 C s 41 -4.689706 2 C py
128 4.479737 5 C py 130 -4.490395 5 C s
83 4.166115 3 C dxy 274 4.174469 13 H s
98 -4.150506 4 C px 185 4.152791 7 C px
69 -3.865892 3 C px 73 3.770420 3 C px
Vector 240 Occ=0.000000D+00 E= 4.579819D+00
MO Center= 4.7D-01, 7.4D-02, -5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.040545 11 H s 112 -5.202591 4 C dxy
114 -5.152617 4 C dyy 264 -4.284830 12 H s
140 4.175217 5 C dxx 244 -4.001928 10 H s
184 -3.954521 7 C s 83 -3.795855 3 C dxy
85 3.293101 3 C dyy 159 -3.132206 6 C s
Vector 241 Occ=0.000000D+00 E= 4.728537D+00
MO Center= 3.2D-01, 2.4D-01, -4.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.498117 7 C s 39 7.406578 2 C s
56 -7.071038 2 C dyy 93 -6.190579 4 C s
122 6.200278 5 C s 199 -6.023844 7 C dxy
64 5.823565 3 C s 151 -5.547647 6 C s
126 -5.396780 5 C s 143 5.408334 5 C dyy
Vector 242 Occ=0.000000D+00 E= 4.839136D+00
MO Center= 1.4D+00, 4.9D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.872540 4 C s 126 2.668109 5 C s
244 2.605625 10 H s 159 2.464367 6 C s
264 -2.370133 12 H s 83 2.137588 3 C dxy
188 -2.129492 7 C s 68 -2.033854 3 C s
160 -1.989189 6 C px 189 -1.916550 7 C px
Vector 243 Occ=0.000000D+00 E= 4.880971D+00
MO Center= 4.1D-01, 7.9D-01, -4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.596932 3 C s 188 -4.717296 7 C s
155 -4.432192 6 C s 43 4.336263 2 C s
130 4.133848 5 C s 170 3.691412 6 C dxy
83 -3.299455 3 C dxy 101 -2.486918 4 C s
40 -2.467995 2 C px 274 2.229527 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068309D+00
MO Center= 9.2D-01, -1.8D-01, -9.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.945313 6 C dxy 39 -2.196379 2 C s
274 1.988816 13 H s 264 -1.958342 12 H s
35 1.741586 2 C s 199 1.716406 7 C dxy
130 -1.694479 5 C s 254 -1.676724 11 H s
101 -1.619391 4 C s 85 -1.566888 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.188138D+00
MO Center= -2.1D+00, 9.3D-02, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.513065 1 O pz 5 -1.218119 1 O pz
13 -1.067461 1 O pz 46 -0.776727 2 C pz
17 0.547711 1 O pz 188 -0.528524 7 C s
72 0.497824 3 C s 43 0.485314 2 C s
212 0.388401 8 O pz 75 0.360657 3 C pz
Vector 246 Occ=0.000000D+00 E= 5.230175D+00
MO Center= 4.8D-01, 5.6D-01, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.592530 2 C s 159 -5.018734 6 C s
189 2.081084 7 C px 37 -1.913784 2 C py
54 -1.840449 2 C dxy 66 -1.627389 3 C py
190 -1.400492 7 C py 131 -1.363544 5 C px
199 1.276392 7 C dxy 74 1.241379 3 C py
Vector 247 Occ=0.000000D+00 E= 5.256335D+00
MO Center= 9.9D-01, 9.7D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.120448 5 C s 73 -1.656412 3 C px
161 -1.645696 6 C py 131 -1.459140 5 C px
65 1.448946 3 C px 83 -1.392041 3 C dxy
94 1.379732 4 C px 74 1.272448 3 C py
112 -1.264152 4 C dxy 64 1.189609 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314441D+00
MO Center= -8.5D-01, -1.9D+00, 7.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.540266 8 O pz 191 -1.344283 7 C pz
208 -1.230383 8 O pz 46 1.085207 2 C pz
216 -1.058679 8 O pz 220 0.708222 8 O pz
162 0.688092 6 C pz 75 -0.556224 3 C pz
9 -0.432299 1 O pz 187 0.411690 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.362895D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.177041 2 C s 114 -3.850007 4 C dyy
159 -3.695263 6 C s 140 3.282191 5 C dxx
254 2.931571 11 H s 83 -2.565284 3 C dxy
85 2.491232 3 C dyy 170 2.462812 6 C dxy
264 -2.299560 12 H s 93 -2.247366 4 C s
Vector 250 Occ=0.000000D+00 E= 5.382985D+00
MO Center= 1.2D+00, 1.4D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.020955 5 C dxx 112 3.829611 4 C dxy
264 3.268408 12 H s 254 -2.962498 11 H s
172 2.841997 6 C dyy 43 2.498081 2 C s
159 -2.433069 6 C s 122 -2.127625 5 C s
114 2.054212 4 C dyy 83 2.020713 3 C dxy
Vector 251 Occ=0.000000D+00 E= 5.639740D+00
MO Center= -5.0D-01, -1.5D+00, 4.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.841316 7 C s 43 4.102418 2 C s
185 -3.923459 7 C px 189 3.738102 7 C px
159 -3.710462 6 C s 41 3.580712 2 C py
160 3.460225 6 C px 72 -3.367807 3 C s
156 -3.284528 6 C px 155 2.400669 6 C s
Vector 252 Occ=0.000000D+00 E= 5.903779D+00
MO Center= -1.9D+00, 3.1D-01, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.915412 7 C s 186 3.104901 7 C py
40 -2.970252 2 C px 155 -2.744770 6 C s
68 2.672426 3 C s 188 -2.617641 7 C s
39 -2.443971 2 C s 83 -2.375337 3 C dxy
43 2.283103 2 C s 69 2.103115 3 C px
Vector 253 Occ=0.000000D+00 E= 6.269209D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.085972 3 C dxy 72 1.998793 3 C s
188 -1.930235 7 C s 56 -1.840350 2 C dyy
68 -1.835899 3 C s 159 1.823064 6 C s
101 -1.614614 4 C s 7 -1.440957 1 O px
97 1.374717 4 C s 8 1.365668 1 O py
Vector 254 Occ=0.000000D+00 E= 6.530604D+00
MO Center= -7.7D-01, -1.5D+00, 6.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.621488 3 C s 199 -4.506895 7 C dxy
39 4.287710 2 C s 101 4.000682 4 C s
155 3.906026 6 C s 43 -3.721053 2 C s
184 -3.355392 7 C s 40 3.316639 2 C px
170 -2.979810 6 C dxy 126 -2.844812 5 C s
Vector 255 Occ=0.000000D+00 E= 7.038065D+00
MO Center= -1.3D+00, -1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.333066 8 O dxz 22 1.241374 1 O dyz
28 -0.736278 1 O dyz 225 -0.687262 8 O dyz
229 -0.680243 8 O dxz 231 0.346862 8 O dyz
200 0.305972 7 C dxz 242 0.175492 9 H pz
171 0.163507 6 C dxz 188 0.139839 7 C s
Vector 256 Occ=0.000000D+00 E= 7.069980D+00
MO Center= -1.6D+00, -6.7D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.490404 1 O dyz 223 -0.962920 8 O dxz
28 -0.920801 1 O dyz 225 0.749906 8 O dyz
57 0.561289 2 C dyz 229 0.512617 8 O dxz
20 0.405086 1 O dxz 231 -0.404989 8 O dyz
200 -0.386038 7 C dxz 84 0.309849 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094539D+00
MO Center= -2.1D+00, 5.0D-02, 1.6D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.857399 1 O dxz 26 -1.189251 1 O dxz
55 -0.570536 2 C dxz 223 0.459289 8 O dxz
22 -0.379855 1 O dyz 225 0.312941 8 O dyz
229 -0.255314 8 O dxz 28 0.251728 1 O dyz
13 -0.241500 1 O pz 86 -0.237687 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143220D+00
MO Center= -7.5D-01, -2.1D+00, 6.9D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.328088 7 C dxy 170 1.872971 6 C dxy
56 1.438862 2 C dyy 130 1.429368 5 C s
68 -1.192219 3 C s 126 -1.169364 5 C s
83 -1.148687 3 C dxy 198 -1.085555 7 C dxx
112 -1.036978 4 C dxy 226 0.946731 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295375D+00
MO Center= -8.6D-01, -1.9D+00, 7.8D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.689249 8 O dyz 231 -1.220488 8 O dyz
223 0.927316 8 O dxz 202 -0.844496 7 C dyz
229 -0.669069 8 O dxz 55 0.547624 2 C dxz
20 -0.540498 1 O dxz 200 -0.492004 7 C dxz
216 -0.474816 8 O pz 26 0.433202 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.397424D+00
MO Center= -1.9D+00, -2.5D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.175847 1 O s 184 -1.734038 7 C s
54 1.642842 2 C dxy 12 1.584338 1 O py
188 1.479296 7 C s 234 -1.367409 9 H s
19 -1.341541 1 O dxy 39 -1.324275 2 C s
101 -1.327171 4 C s 25 1.188168 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507311D+00
MO Center= -1.8D+00, -3.8D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.605969 1 O s 40 2.159410 2 C px
35 -2.062637 2 C s 68 -1.961574 3 C s
11 1.799257 1 O px 53 -1.786209 2 C dxx
244 -1.552472 10 H s 130 1.474739 5 C s
85 1.435457 3 C dyy 184 -1.409242 7 C s
Vector 262 Occ=0.000000D+00 E= 7.570257D+00
MO Center= -1.2D+00, -1.3D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.538935 6 C s 54 2.484616 2 C dxy
201 1.562635 7 C dyy 43 -1.365632 2 C s
101 -1.303432 4 C s 155 -1.219954 6 C s
198 -1.202913 7 C dxx 39 1.138372 2 C s
25 1.124034 1 O dxy 19 -1.107696 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634835D+00
MO Center= -1.7D+00, -6.2D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.589099 8 O s 184 3.730135 7 C s
155 -3.350405 6 C s 39 -3.158236 2 C s
186 3.044403 7 C py 10 -3.026927 1 O s
43 -2.473274 2 C s 101 2.412832 4 C s
126 2.093733 5 C s 234 2.039389 9 H s
Vector 264 Occ=0.000000D+00 E= 7.722085D+00
MO Center= -1.6D+00, -8.8D-01, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.860940 8 O s 68 6.091616 3 C s
155 -5.716283 6 C s 39 -5.607165 2 C s
184 4.883764 7 C s 40 -4.575456 2 C px
186 4.321897 7 C py 130 -3.974900 5 C s
10 -3.884985 1 O s 188 3.702925 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777600D+00
MO Center= 8.6D-01, 7.4D-01, -9.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.826872 4 C s 64 3.614691 3 C s
122 3.521656 5 C s 39 2.819031 2 C s
97 2.726401 4 C s 151 2.473308 6 C s
126 2.244339 5 C s 155 2.053682 6 C s
101 1.962748 4 C s 35 1.867733 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883202D+00
MO Center= 4.7D-01, 3.6D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.935637 3 C s 39 3.843702 2 C s
151 -3.501804 6 C s 122 -3.296565 5 C s
35 3.215047 2 C s 126 -2.853894 5 C s
68 2.097306 3 C s 155 -1.934037 6 C s
81 -1.702479 3 C dzz 76 -1.688177 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.931225D+00
MO Center= 2.8D-01, -2.0D-01, -3.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.665652 7 C s 93 -3.217583 4 C s
39 3.066074 2 C s 184 2.881039 7 C s
151 2.779108 6 C s 35 2.697663 2 C s
155 2.560436 6 C s 101 2.364512 4 C s
188 2.278607 7 C s 195 -2.090938 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.089501D+00
MO Center= 5.7D-01, 1.5D-01, -6.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.079250 7 C s 188 -5.440027 7 C s
97 5.130094 4 C s 101 -4.578642 4 C s
39 -3.678329 2 C s 180 3.449927 7 C s
93 3.275286 4 C s 43 3.197054 2 C s
155 -3.115272 6 C s 130 3.048001 5 C s
Vector 269 Occ=0.000000D+00 E= 9.133669D+00
MO Center= 4.9D-01, 3.3D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.150791 6 C s 43 -6.019436 2 C s
68 -5.924890 3 C s 39 5.643952 2 C s
130 -5.660300 5 C s 155 -4.777056 6 C s
126 4.458447 5 C s 72 3.686629 3 C s
64 -2.879641 3 C s 45 2.831681 2 C py
Vector 270 Occ=0.000000D+00 E= 9.230948D+00
MO Center= 6.8D-01, 3.3D-01, -7.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.851076 4 C s 126 -6.800525 5 C s
68 -6.758632 3 C s 184 -6.702155 7 C s
155 6.436383 6 C s 39 6.342714 2 C s
130 3.077451 5 C s 101 -2.862675 4 C s
188 -2.762145 7 C s 43 2.609018 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791256D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.807156 1 O s 10 5.392406 1 O s
43 3.850358 2 C s 209 3.695308 8 O s
213 3.060405 8 O s 159 -3.039000 6 C s
18 -2.914576 1 O dxx 23 -2.923207 1 O dzz
21 -2.905042 1 O dyy 14 -2.795757 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808421D+01
MO Center= -1.1D+00, -1.6D+00, 9.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.570083 8 O s 209 6.482837 8 O s
39 -4.907278 2 C s 10 -4.446227 1 O s
184 4.278629 7 C s 155 -3.961384 6 C s
68 3.650124 3 C s 6 -3.460718 1 O s
186 3.394297 7 C py 126 3.050821 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478753D+01
MO Center= 7.7D-01, 3.5D-01, -8.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.138302 2 C s 151 2.988712 6 C s
155 2.962155 6 C s 93 2.924820 4 C s
64 2.678341 3 C s 122 2.682504 5 C s
97 2.651034 4 C s 68 2.544568 3 C s
126 2.545085 5 C s 184 2.382537 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594598D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.522998 4 C s 155 -5.024917 6 C s
151 -4.220252 6 C s 93 3.805351 4 C s
101 -3.668538 4 C s 188 -3.401611 7 C s
147 3.121051 6 C s 89 -2.928742 4 C s
159 2.722241 6 C s 64 2.293752 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599918D+01
MO Center= 2.1D-01, 7.7D-01, -2.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.505812 6 C s 68 6.124277 3 C s
184 -5.647653 7 C s 155 4.595154 6 C s
64 4.334260 3 C s 101 4.099964 4 C s
72 -4.071668 3 C s 60 -3.428498 3 C s
97 -3.402959 4 C s 126 -3.262894 5 C s
Vector 276 Occ=0.000000D+00 E= 3.603421D+01
MO Center= 1.1D+00, -2.4D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.417511 5 C s 43 5.903596 2 C s
130 5.684891 5 C s 184 5.393853 7 C s
122 -4.402199 5 C s 188 -4.161618 7 C s
180 3.630986 7 C s 118 3.462256 5 C s
39 -3.125056 2 C s 176 -2.882454 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613755D+01
MO Center= -1.2D-01, 2.8D-01, -4.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.932129 2 C s 130 -5.980312 5 C s
43 -5.309332 2 C s 188 5.329452 7 C s
35 4.427607 2 C s 31 -3.600726 2 C s
155 -3.291752 6 C s 101 3.078931 4 C s
53 -2.856987 2 C dxx 97 -2.843036 4 C s
Vector 278 Occ=0.000000D+00 E= 3.665883D+01
MO Center= 2.4D-01, 2.5D-01, -3.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.176105 2 C s 184 -4.905208 7 C s
68 -4.319432 3 C s 64 -3.166008 3 C s
35 3.131131 2 C s 155 2.941279 6 C s
180 -2.823645 7 C s 97 2.752622 4 C s
151 2.760047 6 C s 93 2.701332 4 C s
Vector 279 Occ=0.000000D+00 E= 6.724838D+01
MO Center= -1.4D+00, -1.1D+00, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.475380 8 O s 209 3.872639 8 O s
6 3.583606 1 O s 10 3.514042 1 O s
205 -3.259044 8 O s 43 3.182163 2 C s
2 -2.855916 1 O s 159 -2.623605 6 C s
14 -2.296875 1 O s 188 2.169932 7 C s
Vector 280 Occ=0.000000D+00 E= 6.812667D+01
MO Center= -1.6D+00, -7.9D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.237347 1 O s 213 -6.242664 8 O s
39 5.577968 2 C s 184 -4.327067 7 C s
43 4.042109 2 C s 68 -4.047940 3 C s
155 4.036475 6 C s 6 3.866495 1 O s
186 -3.360925 7 C py 40 3.335960 2 C px
center of mass
--------------
x = -0.06240161 y = -0.07795306 z = -0.02042296
moments of inertia (a.u.)
------------------
604.056508948483 -100.919418724015 64.870191441037
-100.919418724015 728.422213305102 10.944340043558
64.870191441037 10.944340043558 1320.748176702549
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304227 0.265905 0.265905 -0.227582
1 0 1 0 2.104320 1.038770 1.038770 0.026781
1 0 0 1 -0.042226 0.744722 0.744722 -1.531670
2 2 0 0 -42.702260 -222.011914 -222.011914 401.321568
2 1 1 0 -7.552587 -26.902621 -26.902621 46.252656
2 1 0 1 0.381177 18.157743 18.157743 -35.934309
2 0 2 0 -48.051469 -188.596211 -188.596211 329.140952
2 0 1 1 0.625174 2.875707 2.875707 -5.126240
2 0 0 2 -39.997378 -21.642739 -21.642739 3.288100
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.171139 0.461139 0.329176 0.000085 -0.000337 -0.000107
2 C -1.549074 0.524483 0.108879 -0.000155 0.000330 -0.000562
3 C -0.267978 2.795821 0.013312 0.000515 -0.000351 0.000708
4 C 2.372231 2.906294 -0.242234 -0.000240 0.000661 -0.000423
5 C 3.680273 0.624929 -0.369804 0.000181 0.000281 0.000277
6 C 2.415478 -1.676953 -0.247066 -0.000351 -0.000857 0.000403
7 C -0.276923 -1.902574 0.007391 0.000577 0.001404 -0.000220
8 O -1.441223 -3.991575 0.132208 -0.000516 -0.001613 0.000350
9 H -4.746447 2.183559 0.288429 -0.000080 0.000254 -0.000156
10 H -1.345745 4.547279 0.131529 0.000095 0.000341 0.000230
11 H 3.336178 4.707413 -0.332673 -0.000121 0.000027 -0.000123
12 H 5.721625 0.635768 -0.575406 -0.000231 -0.000087 -0.000120
13 H 3.461667 -3.435751 -0.357491 0.000241 -0.000054 -0.000256
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.11 |
----------------------------------------
| WALL | 0.00 | 6.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -382.25273534 -4.9D-05 0.00168 0.00027 0.01168 0.05408 813.9
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 1.39283 -0.00003
2 Stretch 1 9 0.96121 0.00027
3 Stretch 2 3 1.38087 0.00031
4 Stretch 2 7 1.45107 0.00042
5 Stretch 3 4 1.40488 -0.00036
6 Stretch 3 10 1.09005 0.00025
7 Stretch 4 5 1.39324 0.00032
8 Stretch 4 11 1.08209 -0.00003
9 Stretch 5 6 1.39139 0.00053
10 Stretch 5 12 1.08572 -0.00022
11 Stretch 6 7 1.43608 -0.00015
12 Stretch 6 13 1.08450 0.00018
13 Stretch 7 8 1.26728 0.00168
14 Bend 1 2 3 120.86986 0.00001
15 Bend 1 2 7 116.35695 -0.00008
16 Bend 2 1 9 106.90734 -0.00002
17 Bend 2 3 4 121.86909 0.00012
18 Bend 2 3 10 118.75862 0.00007
19 Bend 2 7 6 112.96415 -0.00008
20 Bend 2 7 8 122.99706 0.00024
21 Bend 3 2 7 122.77170 0.00006
22 Bend 3 4 5 117.56049 -0.00009
23 Bend 3 4 11 120.64472 -0.00001
24 Bend 4 3 10 119.37167 -0.00020
25 Bend 4 5 6 121.15406 0.00015
26 Bend 4 5 12 119.64253 -0.00002
27 Bend 5 4 11 121.79476 0.00010
28 Bend 5 6 7 123.66947 -0.00016
29 Bend 5 6 13 120.21486 -0.00002
30 Bend 6 5 12 119.20303 -0.00012
31 Bend 6 7 8 124.03878 -0.00016
32 Bend 7 6 13 116.11420 0.00019
33 Torsion 1 2 3 4 -179.13959 0.00016
34 Torsion 1 2 3 10 0.57209 0.00006
35 Torsion 1 2 7 6 179.36252 -0.00007
36 Torsion 1 2 7 8 -0.63891 -0.00009
37 Torsion 2 3 4 5 -0.70809 -0.00014
38 Torsion 2 3 4 11 179.36113 -0.00012
39 Torsion 2 7 6 5 0.33992 -0.00002
40 Torsion 2 7 6 13 -179.21854 0.00008
41 Torsion 3 2 1 9 3.23539 0.00008
42 Torsion 3 2 7 6 -1.07937 -0.00010
43 Torsion 3 2 7 8 178.91920 -0.00012
44 Torsion 3 4 5 6 -0.03158 0.00003
45 Torsion 3 4 5 12 179.74451 -0.00001
46 Torsion 4 3 2 7 1.32171 0.00018
47 Torsion 4 5 6 7 0.18823 0.00005
48 Torsion 4 5 6 13 179.72944 -0.00005
49 Torsion 5 4 3 10 179.58195 -0.00005
50 Torsion 5 6 7 8 -179.65864 0.00000
51 Torsion 6 5 4 11 179.89835 0.00001
52 Torsion 7 2 1 9 -177.19749 0.00005
53 Torsion 7 2 3 10 -178.96661 0.00009
54 Torsion 7 6 5 12 -179.58882 0.00009
55 Torsion 8 7 6 13 0.78290 0.00010
56 Torsion 10 3 4 11 -0.34883 -0.00003
57 Torsion 11 4 5 12 -0.32555 -0.00003
58 Torsion 12 5 6 13 -0.04762 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12359E-06
Largest S eigenvalue : 6.83540E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.84D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 208.9
Time prior to 1st pass: 208.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527153604 -7.19D+02 4.98D-04 2.18D-04 210.5
d= 0,ls=0.0,diis 2 -382.2527474411 -3.21D-05 6.67D-05 5.05D-06 212.2
d= 0,ls=0.0,diis 3 -382.2527471411 3.00D-07 6.83D-05 9.43D-06 213.8
d= 0,ls=0.0,diis 4 -382.2527479006 -7.60D-07 1.69D-05 1.14D-06 215.5
d= 0,ls=0.0,diis 5 -382.2527480041 -1.03D-07 2.10D-06 1.33D-07 217.1
Total DFT energy = -382.252748004120
One electron energy = -1198.325735948930
Coulomb energy = 530.844785797810
Exchange-Corr. energy = -51.869260846891
Nuclear repulsion energy = 337.097462993891
Numeric. integr. density = 57.999998037366
Total iterative time = 8.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899666D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463274 1 O s
10 0.038652 1 O s 43 0.030129 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887394D+01
MO Center= -7.6D-01, -2.1D+00, 6.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045635 8 O s 39 -0.025777 2 C s
155 -0.025032 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005329D+01
MO Center= -8.2D-01, 2.8D-01, 5.6D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565172 2 C s 31 0.452670 2 C s
39 0.059240 2 C s 35 0.033864 2 C s
188 0.028682 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004260D+01
MO Center= -1.5D-01, -1.0D+00, 2.8D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565187 7 C s 176 0.452859 7 C s
184 0.050928 7 C s 180 0.034693 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001410D+01
MO Center= -1.4D-01, 1.5D+00, 3.7D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565038 3 C s 60 0.452625 3 C s
159 -0.045558 6 C s 68 0.042316 3 C s
64 0.038541 3 C s 155 0.027348 6 C s
101 0.026712 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000838D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564629 5 C s 118 0.452364 5 C s
126 0.047118 5 C s 130 -0.043862 5 C s
43 -0.042313 2 C s 122 0.036725 5 C s
188 0.030362 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000158D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564566 4 C s 89 0.452284 4 C s
97 0.044060 4 C s 93 0.037988 4 C s
188 -0.035043 7 C s 101 -0.033293 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987073D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452771 6 C s
155 0.044526 6 C s 151 0.036760 6 C s
159 -0.025314 6 C s
Vector 9 Occ=2.000000D+00 E=-8.943475D-01
MO Center= -2.0D+00, 3.8D-01, 1.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508297 1 O s 10 0.350040 1 O s
2 -0.172176 1 O s 35 0.129381 2 C s
39 0.123527 2 C s 1 -0.111616 1 O s
233 0.093500 9 H s 40 0.069992 2 C px
68 -0.067710 3 C s 36 -0.066513 2 C px
Vector 10 Occ=2.000000D+00 E=-7.910851D-01
MO Center= -5.7D-01, -1.7D+00, 4.7D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459610 8 O s 213 0.358292 8 O s
180 0.208411 7 C s 184 0.168491 7 C s
205 -0.159282 8 O s 204 -0.103278 8 O s
176 -0.097316 7 C s 39 -0.092708 2 C s
211 0.090877 8 O py 151 0.084582 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677713D-01
MO Center= 6.9D-01, 6.0D-01, -7.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248541 4 C s 64 0.245241 3 C s
122 0.238494 5 C s 151 0.168797 6 C s
35 0.156972 2 C s 209 -0.107691 8 O s
97 0.097267 4 C s 213 -0.097499 8 O s
89 -0.093882 4 C s 60 -0.089968 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705336D-01
MO Center= 6.0D-01, 4.0D-01, -7.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268562 3 C s 122 -0.263550 5 C s
151 -0.238891 6 C s 35 0.210258 2 C s
155 -0.108967 6 C s 68 0.107617 3 C s
6 -0.101468 1 O s 60 -0.101938 3 C s
118 0.097225 5 C s 126 -0.095918 5 C s
Vector 13 Occ=2.000000D+00 E=-5.434185D-01
MO Center= 3.7D-01, 2.8D-01, -4.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272238 4 C s 35 -0.219353 2 C s
180 -0.219056 7 C s 151 -0.179891 6 C s
209 0.161347 8 O s 213 0.145225 8 O s
39 -0.110601 2 C s 155 -0.109724 6 C s
89 -0.100783 4 C s 182 -0.097124 7 C py
Vector 14 Occ=2.000000D+00 E=-4.536272D-01
MO Center= -3.1D-01, 3.1D-01, 7.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.209239 2 C s 151 0.194766 6 C s
64 0.188352 3 C s 68 0.157078 3 C s
35 -0.155001 2 C s 189 0.154659 7 C px
188 0.148863 7 C s 7 -0.138677 1 O px
159 -0.135460 6 C s 8 0.129949 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160302D-01
MO Center= 5.4D-01, 3.5D-01, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226573 7 C s 93 0.201606 4 C s
122 -0.195158 5 C s 65 0.125005 3 C px
152 -0.124015 6 C px 37 -0.121832 2 C py
209 -0.121927 8 O s 213 -0.104734 8 O s
264 -0.104496 12 H s 35 -0.103100 2 C s
Vector 16 Occ=2.000000D+00 E=-3.715182D-01
MO Center= -2.3D-01, 4.8D-01, -3.8D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161434 1 O px 36 -0.149917 2 C px
151 0.146633 6 C s 8 -0.144826 1 O py
66 0.131895 3 C py 130 0.132032 5 C s
234 -0.125003 9 H s 11 0.118835 1 O px
95 0.115771 4 C py 274 0.112927 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204352D-01
MO Center= 8.1D-01, 6.9D-01, -9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157677 4 C px 123 0.149602 5 C px
180 0.138533 7 C s 65 -0.135117 3 C px
254 0.129577 11 H s 188 0.122673 7 C s
8 0.119178 1 O py 264 0.118549 12 H s
90 0.113118 4 C px 119 0.107963 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006189D-01
MO Center= 7.9D-03, 3.5D-01, -1.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160946 2 C py 66 -0.146920 3 C py
7 0.144632 1 O px 11 0.115009 1 O px
181 0.115308 7 C px 180 -0.113604 7 C s
33 0.111766 2 C py 93 0.112263 4 C s
244 -0.106540 10 H s 62 -0.104358 3 C py
Vector 19 Occ=2.000000D+00 E=-2.639175D-01
MO Center= 5.3D-01, 3.7D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.149114 6 C px 66 0.145067 3 C py
244 0.140489 10 H s 35 -0.131417 2 C s
95 -0.122764 4 C py 274 -0.115378 13 H s
130 0.113032 5 C s 243 0.110488 10 H s
36 -0.106882 2 C px 180 0.107109 7 C s
Vector 20 Occ=2.000000D+00 E=-2.456557D-01
MO Center= -9.3D-01, 1.5D-01, 8.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.257283 1 O pz 13 0.222061 1 O pz
38 0.183742 2 C pz 5 0.175929 1 O pz
183 0.120531 7 C pz 34 0.118676 2 C pz
67 0.102561 3 C pz 42 0.101855 2 C pz
179 0.076861 7 C pz 212 0.074509 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.431476D-01
MO Center= 2.8D-01, 2.1D-01, -5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.157545 1 O py 153 0.157373 6 C py
10 -0.148272 1 O s 124 -0.130967 5 C py
123 -0.115395 5 C px 12 0.113472 1 O py
159 0.113441 6 C s 95 0.112069 4 C py
4 0.110739 1 O py 6 -0.111004 1 O s
Vector 22 Occ=2.000000D+00 E=-2.213638D-01
MO Center= -8.2D-01, -6.0D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.272211 4 C s 188 -0.267556 7 C s
43 0.252671 2 C s 211 -0.206458 8 O py
213 0.194949 8 O s 8 -0.179437 1 O py
209 0.150309 8 O s 215 -0.150009 8 O py
10 0.145804 1 O s 207 -0.145211 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960873D-01
MO Center= 8.0D-01, -3.8D-02, -8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152443 4 C px 181 0.148667 7 C px
123 0.145386 5 C px 65 0.140660 3 C px
152 -0.131789 6 C px 156 -0.122826 6 C px
264 0.120462 12 H s 7 0.117621 1 O px
211 -0.113603 8 O py 274 -0.112445 13 H s
Vector 24 Occ=2.000000D+00 E=-1.814624D-01
MO Center= -6.6D-02, -4.3D-01, 1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.163947 7 C py 211 -0.163782 8 O py
37 -0.146557 2 C py 213 0.140301 8 O s
124 0.129494 5 C py 153 -0.127649 6 C py
210 -0.128240 8 O px 207 -0.116969 8 O py
215 -0.117156 8 O py 178 0.113943 7 C py
Vector 25 Occ=2.000000D+00 E=-1.792453D-01
MO Center= -3.6D-01, -1.4D-01, -4.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.263173 1 O pz 13 0.237805 1 O pz
5 0.180646 1 O pz 125 -0.138576 5 C pz
183 -0.139067 7 C pz 154 -0.136379 6 C pz
212 -0.122216 8 O pz 96 -0.109559 4 C pz
216 -0.104074 8 O pz 158 -0.100858 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433914D-01
MO Center= 2.0D-01, -2.8D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.242002 8 O pz 216 0.213998 8 O pz
96 -0.184232 4 C pz 183 0.171113 7 C pz
208 0.166338 8 O pz 67 -0.144876 3 C pz
100 -0.138962 4 C pz 125 -0.127381 5 C pz
92 -0.121786 4 C pz 71 -0.114942 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.368503D-02
MO Center= 3.8D-01, 3.6D-01, -4.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219231 3 C pz 71 0.196894 3 C pz
125 -0.193635 5 C pz 154 -0.185611 6 C pz
129 -0.173625 5 C pz 9 -0.164499 1 O pz
13 -0.159082 1 O pz 158 -0.156300 6 C pz
63 0.146263 3 C pz 38 0.140134 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.377825D-02
MO Center= -5.7D-01, -1.8D+00, 4.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.995698 2 C s 159 -0.918606 6 C s
189 0.459164 7 C px 210 0.343989 8 O px
214 0.334655 8 O px 190 -0.278620 7 C py
160 0.255705 6 C px 72 -0.241279 3 C s
206 0.240687 8 O px 130 0.219287 5 C s
Vector 29 Occ=2.000000D+00 E=-6.455552D-03
MO Center= 8.2D-02, -3.8D-01, -2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248555 8 O pz 216 0.237746 8 O pz
100 0.203476 4 C pz 42 -0.197559 2 C pz
96 0.192619 4 C pz 38 -0.177561 2 C pz
158 -0.174438 6 C pz 208 0.171354 8 O pz
154 -0.164322 6 C pz 162 -0.147832 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472427D-02
MO Center= -7.9D-01, 3.3D+00, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.841960 2 C s 246 -3.567723 10 H s
130 3.258192 5 C s 256 -2.448862 11 H s
159 -2.380682 6 C s 74 2.047430 3 C py
101 1.881038 4 C s 73 -1.592490 3 C px
72 1.455892 3 C s 188 -1.394750 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050273D-01
MO Center= 1.8D+00, 1.8D+00, -2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.971044 7 C s 159 5.500382 6 C s
130 4.347159 5 C s 160 -3.980682 6 C px
266 -3.852897 12 H s 189 -3.674188 7 C px
256 -3.668056 11 H s 72 3.036926 3 C s
43 -2.942247 2 C s 131 2.924865 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189098D-01
MO Center= 2.0D+00, 9.7D-01, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.929857 7 C s 43 -7.638665 2 C s
256 5.865021 11 H s 101 5.753781 4 C s
102 -5.573426 4 C px 131 5.351474 5 C px
266 -5.366604 12 H s 130 -4.379266 5 C s
103 -4.194669 4 C py 72 -4.025373 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350391D-01
MO Center= 1.1D+00, -5.2D-02, -1.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.248342 2 C s 159 -10.360506 6 C s
130 9.760707 5 C s 276 -7.716077 13 H s
246 -7.219144 10 H s 161 -6.626001 6 C py
131 -6.101581 5 C px 44 5.986390 2 C px
45 -5.808450 2 C py 73 -5.521103 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493340D-01
MO Center= 9.9D-01, 7.3D-01, -1.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.230074 5 C s 72 7.640994 3 C s
266 -7.037419 12 H s 256 6.963032 11 H s
43 -6.754826 2 C s 131 6.561307 5 C px
103 -6.516277 4 C py 246 -6.064262 10 H s
276 5.801086 13 H s 160 -4.006704 6 C px
Vector 35 Occ=0.000000D+00 E= 1.571964D-01
MO Center= 2.6D-01, 5.3D-01, -4.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.299945 3 C pz 46 -0.751522 2 C pz
162 0.722254 6 C pz 133 -0.530396 5 C pz
104 -0.462752 4 C pz 72 0.379236 3 C s
42 -0.367678 2 C pz 246 -0.351684 10 H s
256 0.339006 11 H s 103 -0.283454 4 C py
Vector 36 Occ=0.000000D+00 E= 1.781653D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.999318 4 C pz 133 -1.578013 5 C pz
75 -0.950649 3 C pz 162 0.449941 6 C pz
187 0.302189 7 C pz 129 -0.246010 5 C pz
100 0.196420 4 C pz 183 0.193264 7 C pz
46 0.186905 2 C pz 125 -0.183788 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852008D-01
MO Center= -6.4D-01, -3.6D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.966036 6 C s 101 -8.038216 4 C s
130 -7.493528 5 C s 44 -5.595418 2 C px
73 5.459261 3 C px 188 4.396804 7 C s
45 3.952563 2 C py 161 3.817685 6 C py
246 3.493403 10 H s 72 3.195219 3 C s
Vector 38 Occ=0.000000D+00 E= 1.889171D-01
MO Center= 1.3D+00, 1.2D+00, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.146374 5 C s 133 0.859490 5 C pz
159 -0.856753 6 C s 75 0.666980 3 C pz
188 -0.620330 7 C s 44 0.612796 2 C px
72 -0.611899 3 C s 73 -0.562100 3 C px
101 0.562971 4 C s 161 -0.432285 6 C py
Vector 39 Occ=0.000000D+00 E= 2.005973D-01
MO Center= -1.6D+00, 5.5D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.171790 4 C s 188 28.659753 7 C s
43 -17.301746 2 C s 159 -15.166833 6 C s
73 -12.701720 3 C px 72 -10.468754 3 C s
130 -10.507260 5 C s 189 9.493033 7 C px
102 -9.109707 4 C px 44 -6.807470 2 C px
Vector 40 Occ=0.000000D+00 E= 2.117547D-01
MO Center= 8.2D-02, 4.3D-01, 4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.891286 2 C s 130 15.819015 5 C s
188 -15.524318 7 C s 101 -10.899168 4 C s
131 -7.415372 5 C px 44 6.187875 2 C px
103 5.938785 4 C py 190 -5.365352 7 C py
102 4.968173 4 C px 256 -4.414757 11 H s
Vector 41 Occ=0.000000D+00 E= 2.127012D-01
MO Center= 6.1D-01, 4.3D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.166718 2 C s 188 -2.345576 7 C s
101 -2.225178 4 C s 130 2.126162 5 C s
131 -1.658372 5 C px 75 1.538810 3 C pz
190 -1.186906 7 C py 103 1.172457 4 C py
102 1.158142 4 C px 162 -0.876723 6 C pz
Vector 42 Occ=0.000000D+00 E= 2.193024D-01
MO Center= 2.3D+00, 1.7D+00, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.135496 7 C s 159 -11.301641 6 C s
72 -10.255520 3 C s 160 9.119522 6 C px
189 7.360585 7 C px 102 -7.240287 4 C px
130 -7.154039 5 C s 256 6.502895 11 H s
266 5.658568 12 H s 132 5.541191 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219308D-01
MO Center= 4.3D-01, 2.9D+00, -3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.486919 5 C s 43 21.343517 2 C s
188 -20.849613 7 C s 159 -9.811597 6 C s
131 -8.683154 5 C px 103 7.388779 4 C py
246 -6.917965 10 H s 74 6.045182 3 C py
44 5.682781 2 C px 45 -5.423135 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295845D-01
MO Center= -3.3D-02, -6.3D-02, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.252020 2 C pz 43 1.213785 2 C s
159 -1.098342 6 C s 104 0.873460 4 C pz
160 0.728098 6 C px 72 -0.719771 3 C s
189 0.580932 7 C px 162 -0.575050 6 C pz
191 -0.536726 7 C pz 131 -0.527130 5 C px
Vector 45 Occ=0.000000D+00 E= 2.364720D-01
MO Center= 1.5D+00, 4.9D-03, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.613165 2 C s 159 -17.977645 6 C s
131 -12.397945 5 C px 130 11.483556 5 C s
101 -9.540985 4 C s 188 -9.036157 7 C s
266 8.403091 12 H s 189 7.241107 7 C px
44 6.773005 2 C px 72 -6.714119 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417301D-01
MO Center= 1.2D+00, -8.1D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.528947 5 C s 72 26.404035 3 C s
159 24.426606 6 C s 73 18.385143 3 C px
102 15.230452 4 C px 101 -15.015831 4 C s
160 -12.771336 6 C px 43 -11.539061 2 C s
45 11.362694 2 C py 44 -10.209105 2 C px
Vector 47 Occ=0.000000D+00 E= 2.554865D-01
MO Center= 8.3D-01, -4.9D-02, -9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.886889 4 C pz 133 -2.724596 5 C pz
191 2.400759 7 C pz 46 -1.417876 2 C pz
75 -1.030357 3 C pz 101 -0.915453 4 C s
159 0.890654 6 C s 103 0.775923 4 C py
74 -0.740806 3 C py 246 0.669909 10 H s
Vector 48 Occ=0.000000D+00 E= 2.594436D-01
MO Center= 6.9D-01, 1.1D+00, -9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.110851 3 C s 43 13.253661 2 C s
74 13.184966 3 C py 103 -13.144989 4 C py
101 -11.425372 4 C s 130 -11.183299 5 C s
246 -6.993899 10 H s 102 6.289054 4 C px
256 6.262628 11 H s 161 -5.775053 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603539D-01
MO Center= 5.6D-01, -3.7D-01, -3.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.175511 2 C s 72 -19.940782 3 C s
189 17.110808 7 C px 101 -16.372760 4 C s
130 15.662347 5 C s 132 15.225596 5 C py
102 -14.038199 4 C px 159 -12.773389 6 C s
160 10.272741 6 C px 190 -6.842454 7 C py
Vector 50 Occ=0.000000D+00 E= 2.636009D-01
MO Center= 9.8D-02, 2.6D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.780794 3 C pz 46 3.643629 2 C pz
104 1.947335 4 C pz 162 -1.651774 6 C pz
43 1.590788 2 C s 72 -1.511180 3 C s
132 1.182990 5 C py 189 1.160981 7 C px
102 -1.103748 4 C px 130 1.049805 5 C s
Vector 51 Occ=0.000000D+00 E= 2.705940D-01
MO Center= 1.3D+00, 4.8D-02, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.175156 2 C s 160 9.948613 6 C px
131 -8.198332 5 C px 276 -7.952529 13 H s
266 7.139007 12 H s 159 -6.581269 6 C s
103 6.284513 4 C py 44 5.357630 2 C px
161 -5.147404 6 C py 256 -4.993671 11 H s
Vector 52 Occ=0.000000D+00 E= 2.751559D-01
MO Center= 4.8D-01, 4.0D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.119395 4 C s 159 -13.719412 6 C s
130 -12.210808 5 C s 103 -10.242747 4 C py
72 9.984569 3 C s 43 -9.091040 2 C s
132 -7.490977 5 C py 131 6.305030 5 C px
188 5.748383 7 C s 256 5.751853 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811251D-01
MO Center= 4.6D-01, -5.0D-01, 8.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -7.925930 7 C pz 46 7.327881 2 C pz
162 6.699842 6 C pz 133 -5.663362 5 C pz
75 -5.616104 3 C pz 104 5.269629 4 C pz
130 3.296688 5 C s 72 -2.303131 3 C s
101 1.984364 4 C s 131 -1.868408 5 C px
Vector 54 Occ=0.000000D+00 E= 2.845583D-01
MO Center= 2.8D-01, 1.8D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.519923 5 C s 72 -18.027166 3 C s
102 -9.131133 4 C px 188 -8.925558 7 C s
159 8.745344 6 C s 161 -8.560415 6 C py
103 7.906555 4 C py 131 -7.887932 5 C px
132 7.598076 5 C py 43 -7.377204 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055416D-01
MO Center= 6.1D-01, -2.7D-01, -5.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.175184 6 C s 43 62.270069 2 C s
72 36.143397 3 C s 130 -32.767174 5 C s
102 29.953379 4 C px 189 27.697440 7 C px
132 -25.142844 5 C py 73 16.092657 3 C px
190 -15.587640 7 C py 103 -14.904346 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154046D-01
MO Center= 1.2D+00, -6.6D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.932645 4 C s 188 -49.197362 7 C s
159 -45.254594 6 C s 132 -42.374457 5 C py
130 40.329071 5 C s 160 -37.400142 6 C px
43 -30.883493 2 C s 161 -27.398682 6 C py
73 -15.257820 3 C px 45 -13.791164 2 C py
Vector 57 Occ=0.000000D+00 E= 3.266582D-01
MO Center= 1.0D-01, 1.9D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.803438 4 C s 130 -44.089478 5 C s
188 38.799556 7 C s 43 -26.159123 2 C s
159 -25.644639 6 C s 103 -14.973244 4 C py
72 12.521323 3 C s 132 -9.819373 5 C py
131 9.529139 5 C px 189 8.214158 7 C px
Vector 58 Occ=0.000000D+00 E= 3.384289D-01
MO Center= 1.6D-01, 3.1D-01, -9.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.698930 7 C s 72 -49.998067 3 C s
160 35.255914 6 C px 132 29.835951 5 C py
159 -29.851876 6 C s 102 -28.320590 4 C px
189 27.289293 7 C px 101 19.160943 4 C s
73 -17.031422 3 C px 161 13.345888 6 C py
Vector 59 Occ=0.000000D+00 E= 3.457200D-01
MO Center= 1.1D-01, 4.1D-01, 4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.983461 5 C s 43 43.010952 2 C s
159 -32.858893 6 C s 72 -29.960616 3 C s
188 -27.447307 7 C s 73 -21.570045 3 C px
44 19.570825 2 C px 45 -17.391667 2 C py
131 -11.608758 5 C px 103 11.418832 4 C py
Vector 60 Occ=0.000000D+00 E= 3.497583D-01
MO Center= 4.6D-01, -7.4D-03, -8.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.771434 5 C s 188 -3.700400 7 C s
43 2.665261 2 C s 133 -2.256840 5 C pz
104 2.129487 4 C pz 162 1.945241 6 C pz
159 -1.803137 6 C s 75 -1.713203 3 C pz
44 1.625226 2 C px 161 -1.108323 6 C py
Vector 61 Occ=0.000000D+00 E= 3.624238D-01
MO Center= -4.1D-01, 8.5D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.407316 7 C s 43 50.595971 2 C s
101 -38.606267 4 C s 72 21.401043 3 C s
130 18.699198 5 C s 102 17.509112 4 C px
73 15.200716 3 C px 44 14.246601 2 C px
159 -13.402806 6 C s 132 -11.403554 5 C py
Vector 62 Occ=0.000000D+00 E= 3.809980D-01
MO Center= -1.7D+00, -1.1D-01, 1.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.779385 2 C pz 72 2.474138 3 C s
17 -2.192278 1 O pz 101 1.827585 4 C s
132 -1.772409 5 C py 75 -1.759173 3 C pz
160 -1.411793 6 C px 131 1.285374 5 C px
191 -1.243309 7 C pz 102 1.102164 4 C px
Vector 63 Occ=0.000000D+00 E= 3.947545D-01
MO Center= -1.0D-01, 5.2D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.310507 7 C s 72 34.506617 3 C s
73 21.849199 3 C px 102 18.762088 4 C px
132 -17.750048 5 C py 160 -16.889933 6 C px
101 -15.669935 4 C s 43 14.162682 2 C s
161 -9.832856 6 C py 189 -8.455332 7 C px
Vector 64 Occ=0.000000D+00 E= 4.129487D-01
MO Center= 3.6D-01, 1.1D-01, -6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.195995 7 C s 72 -28.299103 3 C s
43 -25.832688 2 C s 132 25.408042 5 C py
102 -22.788096 4 C px 159 19.952791 6 C s
160 19.089786 6 C px 130 -14.393109 5 C s
74 -11.018904 3 C py 44 -6.451103 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160868D-01
MO Center= 9.6D-01, 1.1D+00, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.810623 4 C s 102 -13.403621 4 C px
159 -13.459244 6 C s 73 -12.749646 3 C px
43 -11.836342 2 C s 131 10.809293 5 C px
72 -10.356298 3 C s 130 10.083028 5 C s
188 8.811106 7 C s 256 8.339526 11 H s
Vector 66 Occ=0.000000D+00 E= 4.224761D-01
MO Center= -3.0D-01, 1.4D+00, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.503234 5 C s 103 20.147165 4 C py
188 -18.435788 7 C s 74 -16.927420 3 C py
72 -14.883991 3 C s 159 14.340198 6 C s
189 -10.830881 7 C px 256 -9.152473 11 H s
160 -9.057742 6 C px 43 -8.753866 2 C s
Vector 67 Occ=0.000000D+00 E= 4.356589D-01
MO Center= 6.4D-01, 2.2D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.455723 5 C s 43 25.700542 2 C s
72 -24.095773 3 C s 159 -21.163662 6 C s
73 -16.950256 3 C px 131 -15.538576 5 C px
45 -11.952422 2 C py 188 -11.693561 7 C s
102 -9.279918 4 C px 44 8.975249 2 C px
Vector 68 Occ=0.000000D+00 E= 4.439635D-01
MO Center= 9.8D-01, -4.5D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.539506 5 C s 188 -13.740590 7 C s
43 12.800078 2 C s 159 -11.933760 6 C s
161 -11.686271 6 C py 131 -11.521104 5 C px
276 -8.193969 13 H s 45 -6.388977 2 C py
44 6.117148 2 C px 266 5.835183 12 H s
Vector 69 Occ=0.000000D+00 E= 4.542701D-01
MO Center= -1.4D-01, -1.6D+00, 2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.610438 5 C s 72 -20.181768 3 C s
43 17.745748 2 C s 101 -15.888681 4 C s
132 13.063053 5 C py 102 -11.573072 4 C px
188 -11.532289 7 C s 44 10.335926 2 C px
131 -9.926312 5 C px 160 9.772618 6 C px
Vector 70 Occ=0.000000D+00 E= 4.810420D-01
MO Center= -1.4D+00, -7.9D-01, 2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.141338 1 O s 43 -6.472948 2 C s
132 -4.583586 5 C py 191 4.587540 7 C pz
72 4.435523 3 C s 130 -4.259885 5 C s
235 -4.193716 9 H s 46 -4.018688 2 C pz
160 -3.675429 6 C px 101 3.367497 4 C s
Vector 71 Occ=0.000000D+00 E= 4.816211D-01
MO Center= -1.2D+00, -1.2D+00, -3.4D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.793478 1 O s 191 -5.625076 7 C pz
130 -4.995675 5 C s 46 4.707001 2 C pz
190 -2.739141 7 C py 162 2.400980 6 C pz
235 -2.399796 9 H s 188 2.366570 7 C s
220 2.356933 8 O pz 75 -2.335216 3 C pz
Vector 72 Occ=0.000000D+00 E= 4.908156D-01
MO Center= -1.3D+00, -5.7D-01, 9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.936740 2 C s 101 -28.665509 4 C s
160 25.411675 6 C px 132 20.107991 5 C py
189 17.610750 7 C px 72 -16.417252 3 C s
188 16.135105 7 C s 190 -12.820074 7 C py
159 -10.664852 6 C s 14 -9.014770 1 O s
Vector 73 Occ=0.000000D+00 E= 4.970006D-01
MO Center= 7.4D-03, -9.1D-01, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.906081 4 C s 159 -39.647428 6 C s
103 -18.277131 4 C py 130 -15.818357 5 C s
189 14.291091 7 C px 188 14.213688 7 C s
45 -13.551955 2 C py 132 -13.049247 5 C py
161 -9.071755 6 C py 43 -7.768373 2 C s
Vector 74 Occ=0.000000D+00 E= 5.060903D-01
MO Center= 4.6D-01, 1.8D-01, -6.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.026027 2 C s 101 -27.636276 4 C s
188 -24.540326 7 C s 130 22.820315 5 C s
131 -13.223663 5 C px 103 9.512808 4 C py
190 -6.721615 7 C py 102 6.443506 4 C px
44 6.242951 2 C px 266 5.563662 12 H s
Vector 75 Occ=0.000000D+00 E= 5.233834D-01
MO Center= 2.9D-02, -2.1D-03, -8.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.578347 5 C s 188 -13.541078 7 C s
161 -13.242435 6 C py 189 -9.633011 7 C px
44 9.575651 2 C px 73 -7.795142 3 C px
101 6.373560 4 C s 45 -5.408561 2 C py
190 5.008937 7 C py 276 -4.878251 13 H s
Vector 76 Occ=0.000000D+00 E= 5.450308D-01
MO Center= 2.8D-01, -2.1D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.849034 7 C s 159 -19.959114 6 C s
101 19.659424 4 C s 189 12.747100 7 C px
73 -10.015461 3 C px 72 -9.642561 3 C s
45 -7.903842 2 C py 160 7.650866 6 C px
217 -5.509744 8 O s 102 -4.956476 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595026D-01
MO Center= 3.8D-01, 2.0D-01, -3.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.887728 7 C s 43 -30.423272 2 C s
130 -29.442017 5 C s 159 13.815313 6 C s
101 11.316834 4 C s 132 10.984202 5 C py
161 10.803143 6 C py 44 -9.928899 2 C px
72 -9.569428 3 C s 102 -9.355311 4 C px
Vector 78 Occ=0.000000D+00 E= 5.702102D-01
MO Center= -1.8D-01, -7.5D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.964932 2 C s 159 -34.422571 6 C s
188 -14.431232 7 C s 189 14.175875 7 C px
190 -10.173920 7 C py 130 8.807085 5 C s
45 -7.389385 2 C py 132 -6.535911 5 C py
102 5.936963 4 C px 126 5.627098 5 C s
Vector 79 Occ=0.000000D+00 E= 5.958079D-01
MO Center= -2.1D-01, -2.5D-01, -1.7D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.017738 3 C s 14 -5.921675 1 O s
217 4.826903 8 O s 131 4.792089 5 C px
103 -4.398970 4 C py 43 4.295039 2 C s
74 4.291161 3 C py 39 4.253481 2 C s
44 -4.131376 2 C px 189 3.265165 7 C px
Vector 80 Occ=0.000000D+00 E= 6.007268D-01
MO Center= 6.3D-01, 2.5D-01, -7.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.111098 4 C s 43 -12.655785 2 C s
155 7.626703 6 C s 188 7.471050 7 C s
130 -7.336132 5 C s 184 6.022129 7 C s
68 -5.988609 3 C s 159 -5.371182 6 C s
217 -4.911524 8 O s 72 3.858706 3 C s
Vector 81 Occ=0.000000D+00 E= 6.139978D-01
MO Center= 3.4D-01, 3.0D-01, -5.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.212091 2 C s 72 -8.478653 3 C s
189 7.837161 7 C px 184 7.780764 7 C s
14 -7.734624 1 O s 68 7.415045 3 C s
159 -6.459580 6 C s 160 6.145249 6 C px
39 6.022047 2 C s 130 5.908831 5 C s
Vector 82 Occ=0.000000D+00 E= 6.342047D-01
MO Center= 8.2D-01, 6.8D-01, -8.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.560375 2 C s 159 -7.683485 6 C s
160 7.026688 6 C px 101 -6.679067 4 C s
130 -5.607604 5 C s 189 5.455961 7 C px
131 -4.764406 5 C px 72 4.533873 3 C s
190 -4.288350 7 C py 74 4.069923 3 C py
Vector 83 Occ=0.000000D+00 E= 6.417324D-01
MO Center= 9.8D-01, 8.1D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.655388 5 C s 39 -1.211067 2 C s
188 -1.164969 7 C s 68 1.043297 3 C s
97 -0.972671 4 C s 46 -0.953108 2 C pz
43 0.893093 2 C s 126 0.779009 5 C s
72 -0.725370 3 C s 75 0.691521 3 C pz
Vector 84 Occ=0.000000D+00 E= 6.549764D-01
MO Center= -8.3D-02, 6.4D-01, 9.8D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.190032 3 C s 159 14.322280 6 C s
101 -14.032815 4 C s 188 -13.240407 7 C s
73 8.315028 3 C px 102 7.705969 4 C px
160 -7.610833 6 C px 97 7.115884 4 C s
189 -7.112229 7 C px 68 -6.466708 3 C s
Vector 85 Occ=0.000000D+00 E= 6.749139D-01
MO Center= 3.1D-01, 5.8D-01, -4.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.043446 6 C s 126 10.983136 5 C s
101 -10.838210 4 C s 97 -9.680254 4 C s
73 8.094842 3 C px 68 7.586960 3 C s
155 -6.537904 6 C s 103 5.815877 4 C py
130 -5.112603 5 C s 102 4.705757 4 C px
Vector 86 Occ=0.000000D+00 E= 6.806153D-01
MO Center= 8.6D-02, 1.0D+00, -9.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.493772 2 C s 159 -1.319083 6 C s
71 0.927226 3 C pz 189 0.708030 7 C px
39 -0.686278 2 C s 72 -0.669986 3 C s
68 0.665887 3 C s 75 -0.632836 3 C pz
130 0.630770 5 C s 67 -0.582268 3 C pz
Vector 87 Occ=0.000000D+00 E= 6.954863D-01
MO Center= 1.3D+00, 2.7D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.296144 2 C s 159 -4.403319 6 C s
189 2.812996 7 C px 101 -2.470588 4 C s
160 1.877412 6 C px 190 -1.768530 7 C py
130 -1.757518 5 C s 126 -1.655143 5 C s
161 1.423168 6 C py 73 1.335045 3 C px
Vector 88 Occ=0.000000D+00 E= 6.975631D-01
MO Center= -1.6D-01, 2.2D-01, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.591439 2 C s 159 -16.805124 6 C s
101 -14.074793 4 C s 189 12.780644 7 C px
130 -11.392870 5 C s 160 10.071670 6 C px
190 -8.128734 7 C py 73 7.782527 3 C px
161 7.578793 6 C py 126 -7.481919 5 C s
Vector 89 Occ=0.000000D+00 E= 7.223347D-01
MO Center= 6.7D-01, 2.1D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.980772 6 C s 132 1.441672 5 C py
101 -1.387006 4 C s 72 -1.235519 3 C s
188 1.211788 7 C s 100 1.192785 4 C pz
102 -1.014591 4 C px 155 -0.994054 6 C s
160 0.911001 6 C px 162 0.847876 6 C pz
Vector 90 Occ=0.000000D+00 E= 7.304625D-01
MO Center= 1.4D-01, 8.0D-01, -3.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.388275 3 C s 132 -17.051168 5 C py
102 14.272408 4 C px 188 -14.069274 7 C s
159 -13.258952 6 C s 160 -10.940346 6 C px
130 -8.748946 5 C s 103 -8.299731 4 C py
101 7.464089 4 C s 74 7.210203 3 C py
Vector 91 Occ=0.000000D+00 E= 7.333764D-01
MO Center= 2.2D-01, 3.8D-01, -9.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.920453 6 C s 101 -16.861584 4 C s
130 -15.624894 5 C s 43 -14.361364 2 C s
72 14.098262 3 C s 45 11.399202 2 C py
73 11.346473 3 C px 68 -10.807510 3 C s
155 -10.247595 6 C s 189 -9.203172 7 C px
Vector 92 Occ=0.000000D+00 E= 7.521335D-01
MO Center= 2.9D-01, 2.9D-01, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.568312 7 C s 130 -28.936054 5 C s
43 -27.435709 2 C s 101 23.333959 4 C s
39 12.810292 2 C s 44 -10.514274 2 C px
103 -8.794153 4 C py 131 8.307755 5 C px
126 7.959105 5 C s 155 -7.266881 6 C s
Vector 93 Occ=0.000000D+00 E= 7.608578D-01
MO Center= -4.4D-01, 3.7D-01, 6.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.297103 7 C s 130 -10.630608 5 C s
101 6.375748 4 C s 43 -5.601458 2 C s
189 3.672969 7 C px 103 -3.370580 4 C py
44 -3.232879 2 C px 97 -2.910144 4 C s
131 2.866162 5 C px 126 2.734098 5 C s
Vector 94 Occ=0.000000D+00 E= 7.733936D-01
MO Center= 2.4D-01, 3.3D-01, -1.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.488618 7 C s 130 -2.090694 5 C s
42 1.421312 2 C pz 158 -1.215635 6 C pz
162 1.158235 6 C pz 43 -1.138732 2 C s
71 -1.079382 3 C pz 133 -0.980318 5 C pz
132 0.833244 5 C py 160 0.791801 6 C px
Vector 95 Occ=0.000000D+00 E= 7.772751D-01
MO Center= 1.1D+00, 4.3D-01, -1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.134440 5 C pz 104 2.095102 4 C pz
130 1.833895 5 C s 129 1.618035 5 C pz
162 1.620733 6 C pz 75 -1.503288 3 C pz
100 -1.442368 4 C pz 188 -1.385065 7 C s
71 0.980464 3 C pz 97 0.937527 4 C s
Vector 96 Occ=0.000000D+00 E= 7.835838D-01
MO Center= 1.2D+00, 2.8D-01, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.519421 5 C s 188 -20.476796 7 C s
159 14.579778 6 C s 97 12.823889 4 C s
189 -10.106553 7 C px 101 -9.803398 4 C s
160 -9.436685 6 C px 126 -8.357868 5 C s
103 7.323545 4 C py 39 6.067618 2 C s
Vector 97 Occ=0.000000D+00 E= 8.005258D-01
MO Center= 7.6D-01, 9.9D-01, -9.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.387961 2 C s 188 -29.097994 7 C s
130 24.487743 5 C s 101 -21.447213 4 C s
97 14.226250 4 C s 131 -13.233947 5 C px
126 -11.161162 5 C s 74 10.167110 3 C py
39 -9.937028 2 C s 159 -9.347812 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063596D-01
MO Center= 1.0D+00, 9.8D-01, -9.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.199922 2 C s 102 12.289745 4 C px
72 11.277689 3 C s 188 -10.867643 7 C s
132 -10.399032 5 C py 126 8.567531 5 C s
160 -7.358297 6 C px 255 -6.424819 11 H s
43 6.321167 2 C s 103 6.091438 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159072D-01
MO Center= 1.1D+00, 5.2D-01, -3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.842911 6 C s 130 -23.061789 5 C s
72 22.307385 3 C s 73 16.315699 3 C px
43 -14.449539 2 C s 131 13.208540 5 C px
101 -11.669445 4 C s 126 11.182647 5 C s
155 -11.204547 6 C s 45 11.088713 2 C py
Vector 100 Occ=0.000000D+00 E= 8.159586D-01
MO Center= 4.3D-01, -8.2D-02, 9.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.113788 6 C s 72 10.865088 3 C s
130 -7.895147 5 C s 73 7.565022 3 C px
101 -6.943698 4 C s 160 -6.882984 6 C px
43 -6.157229 2 C s 45 5.478865 2 C py
131 5.462942 5 C px 102 5.391847 4 C px
Vector 101 Occ=0.000000D+00 E= 8.265155D-01
MO Center= 9.0D-01, 1.5D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.581543 2 C s 159 -15.581578 6 C s
160 14.936209 6 C px 101 -11.844092 4 C s
68 -10.692672 3 C s 184 -8.718579 7 C s
39 8.226992 2 C s 189 7.875636 7 C px
132 7.646446 5 C py 44 7.163030 2 C px
Vector 102 Occ=0.000000D+00 E= 8.325401D-01
MO Center= 1.9D-01, -4.3D-01, 8.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.930023 7 C s 101 11.767734 4 C s
159 -9.320691 6 C s 126 7.597821 5 C s
39 -6.821224 2 C s 188 6.661209 7 C s
103 -6.342615 4 C py 130 -6.219152 5 C s
217 -5.724920 8 O s 161 -5.478994 6 C py
Vector 103 Occ=0.000000D+00 E= 8.586948D-01
MO Center= 6.7D-01, 3.4D-01, -7.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.931020 5 C s 158 -0.827146 6 C pz
42 -0.728798 2 C pz 71 0.721874 3 C pz
187 0.711314 7 C pz 72 -0.677836 3 C s
155 -0.674356 6 C s 184 0.577102 7 C s
46 -0.547212 2 C pz 242 -0.484735 9 H pz
Vector 104 Occ=0.000000D+00 E= 8.745821D-01
MO Center= 7.8D-01, 8.1D-01, -9.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.857647 7 C s 130 -1.662405 5 C s
72 -1.644199 3 C s 43 -1.561112 2 C s
132 1.510998 5 C py 102 -1.401084 4 C px
160 1.058764 6 C px 155 -0.993634 6 C s
189 0.952721 7 C px 71 -0.945098 3 C pz
Vector 105 Occ=0.000000D+00 E= 8.794755D-01
MO Center= 4.9D-01, 2.1D-02, -5.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.064489 7 C s 72 -11.721854 3 C s
130 -11.166797 5 C s 43 -10.544760 2 C s
132 10.104244 5 C py 68 9.327345 3 C s
102 -8.698104 4 C px 160 8.196187 6 C px
101 7.214380 4 C s 184 -7.018538 7 C s
Vector 106 Occ=0.000000D+00 E= 9.038298D-01
MO Center= -9.1D-02, -1.3D-01, 1.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.911774 7 C s 155 12.453229 6 C s
39 -9.023829 2 C s 72 7.899553 3 C s
132 -7.102901 5 C py 160 -5.965970 6 C px
189 -5.506515 7 C px 68 5.449845 3 C s
130 5.330009 5 C s 102 5.215054 4 C px
Vector 107 Occ=0.000000D+00 E= 9.168903D-01
MO Center= -3.6D-01, 5.3D-01, -3.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.624007 7 C s 39 2.268046 2 C s
130 -1.671463 5 C s 155 -1.634139 6 C s
68 -1.483868 3 C s 132 1.117706 5 C py
160 1.026002 6 C px 72 -0.980669 3 C s
70 0.972929 3 C py 40 0.964162 2 C px
Vector 108 Occ=0.000000D+00 E= 9.367569D-01
MO Center= 9.4D-01, 2.7D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.145235 4 C s 155 10.111347 6 C s
159 -9.720325 6 C s 126 -9.556906 5 C s
39 8.664487 2 C s 72 8.585033 3 C s
68 -8.314082 3 C s 103 -8.249596 4 C py
132 -7.292435 5 C py 184 -7.214962 7 C s
Vector 109 Occ=0.000000D+00 E= 9.509303D-01
MO Center= 6.7D-01, 5.2D-01, -7.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.519937 2 C s 72 -8.912732 3 C s
159 8.591494 6 C s 184 -8.624369 7 C s
101 -8.418744 4 C s 68 -7.622567 3 C s
132 7.512016 5 C py 41 7.365231 2 C py
97 7.322209 4 C s 128 -6.930241 5 C py
Vector 110 Occ=0.000000D+00 E= 9.601077D-01
MO Center= 2.1D-01, 4.6D-02, -1.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.342990 2 C s 130 0.782138 5 C s
55 -0.705284 2 C dxz 188 -0.697554 7 C s
97 0.673642 4 C s 202 -0.657534 7 C dyz
69 -0.644042 3 C px 282 -0.605333 13 H pz
41 -0.564984 2 C py 159 -0.558200 6 C s
Vector 111 Occ=0.000000D+00 E= 9.880764D-01
MO Center= 1.4D-01, 1.5D-01, -3.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.372592 4 C s 43 -7.457979 2 C s
68 4.448589 3 C s 159 -4.438552 6 C s
41 -3.977682 2 C py 184 -3.905094 7 C s
132 -3.354995 5 C py 161 -3.316683 6 C py
103 -3.098295 4 C py 155 3.004134 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010278D+00
MO Center= 3.7D-02, 3.1D-01, -2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.175414 4 C s 159 -15.989254 6 C s
39 10.322862 2 C s 184 10.241975 7 C s
73 -9.809073 3 C px 130 9.550125 5 C s
72 -9.008238 3 C s 45 -7.100886 2 C py
161 -6.123094 6 C py 102 -5.661134 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042106D+00
MO Center= 2.2D-01, 3.6D-01, -3.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.519139 2 C pz 71 -1.483523 3 C pz
187 -1.452844 7 C pz 159 1.353946 6 C s
130 -1.167214 5 C s 158 1.158606 6 C pz
101 -1.014210 4 C s 100 0.908720 4 C pz
86 0.842102 3 C dyz 129 -0.843800 5 C pz
Vector 114 Occ=0.000000D+00 E= 1.067814D+00
MO Center= -4.0D-01, 5.4D-01, 7.2D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.688757 2 C s 39 8.222311 2 C s
189 8.106728 7 C px 188 7.389558 7 C s
160 6.740671 6 C px 159 -6.411971 6 C s
101 -6.344928 4 C s 41 -6.081611 2 C py
69 -5.858911 3 C px 14 -5.559680 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095243D+00
MO Center= -1.1D-01, -5.0D-01, 4.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.921440 5 C s 185 12.921652 7 C px
41 -12.597424 2 C py 188 -12.499313 7 C s
43 10.812346 2 C s 159 -9.493802 6 C s
68 8.420646 3 C s 155 -7.154645 6 C s
39 6.135761 2 C s 184 -5.739340 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111481D+00
MO Center= 6.9D-02, 1.6D-01, -1.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.311367 4 C s 43 -8.303603 2 C s
186 -7.177613 7 C py 130 -6.885110 5 C s
188 6.128145 7 C s 217 -5.983405 8 O s
157 4.624045 6 C py 99 4.490080 4 C py
155 3.647169 6 C s 103 -3.337724 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125523D+00
MO Center= -2.3D-02, 2.2D-01, -2.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.828342 2 C s 101 -10.754331 4 C s
68 9.829429 3 C s 40 -9.265887 2 C px
14 -8.739312 1 O s 130 7.934244 5 C s
103 5.451996 4 C py 70 -5.393090 3 C py
157 5.303399 6 C py 72 -5.166986 3 C s
Vector 118 Occ=0.000000D+00 E= 1.150580D+00
MO Center= 9.2D-01, 6.9D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.320553 2 C s 184 -2.152914 7 C s
186 -2.001364 7 C py 41 -1.513539 2 C py
97 -1.437650 4 C s 159 -1.193763 6 C s
101 1.057247 4 C s 68 1.036658 3 C s
113 1.014715 4 C dxz 158 0.973921 6 C pz
Vector 119 Occ=0.000000D+00 E= 1.165769D+00
MO Center= 2.4D-01, 2.6D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.616475 4 C s 39 7.669557 2 C s
97 -7.257743 4 C s 186 -6.848220 7 C py
159 -5.320998 6 C s 184 -5.137987 7 C s
41 -4.561310 2 C py 188 4.441016 7 C s
40 3.827707 2 C px 43 -3.840129 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184382D+00
MO Center= 1.1D+00, 6.2D-02, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.781523 5 C pz 158 -1.507121 6 C pz
43 1.153333 2 C s 200 1.158448 7 C dxz
68 1.096428 3 C s 101 -1.056602 4 C s
272 -0.992695 12 H pz 55 0.928721 2 C dxz
155 -0.905136 6 C s 100 -0.889535 4 C pz
Vector 121 Occ=0.000000D+00 E= 1.202142D+00
MO Center= 8.5D-01, 1.1D+00, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.189531 4 C pz 71 -1.732595 3 C pz
129 -1.439747 5 C pz 171 0.978524 6 C dxz
262 -0.909650 11 H pz 144 -0.813001 5 C dyz
57 0.788107 2 C dyz 75 0.741036 3 C pz
104 -0.728907 4 C pz 126 0.729080 5 C s
Vector 122 Occ=0.000000D+00 E= 1.225865D+00
MO Center= -4.0D-01, 2.1D-01, 8.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.333038 7 C s 184 8.304827 7 C s
130 -7.648470 5 C s 14 -6.440954 1 O s
126 5.913657 5 C s 44 -5.807848 2 C px
186 5.176069 7 C py 189 5.122979 7 C px
72 -4.947189 3 C s 10 4.869697 1 O s
Vector 123 Occ=0.000000D+00 E= 1.240758D+00
MO Center= -1.6D+00, -2.4D-01, 1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.911903 4 C s 155 9.671242 6 C s
43 -9.026192 2 C s 72 -8.974527 3 C s
126 -7.698235 5 C s 68 -7.136912 3 C s
14 6.997648 1 O s 159 6.726338 6 C s
188 6.415406 7 C s 132 5.557523 5 C py
Vector 124 Occ=0.000000D+00 E= 1.246236D+00
MO Center= 7.0D-02, -9.6D-02, -8.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.599307 7 C s 97 4.461177 4 C s
43 -4.111376 2 C s 72 -3.796150 3 C s
155 3.787853 6 C s 159 3.156475 6 C s
132 2.785432 5 C py 68 -2.602573 3 C s
102 -2.450458 4 C px 126 -2.349439 5 C s
Vector 125 Occ=0.000000D+00 E= 1.268705D+00
MO Center= 9.8D-01, 5.2D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.331837 3 C s 97 -9.362761 4 C s
43 7.902146 2 C s 130 7.203195 5 C s
188 -5.941686 7 C s 186 -4.177183 7 C py
98 4.108929 4 C px 41 -3.963679 2 C py
128 3.904727 5 C py 184 -3.585037 7 C s
Vector 126 Occ=0.000000D+00 E= 1.272945D+00
MO Center= -1.7D+00, -6.1D-02, 2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.167652 6 C s 126 -4.803876 5 C s
39 4.412611 2 C s 97 4.172692 4 C s
184 -4.167676 7 C s 68 -4.021997 3 C s
186 -2.317300 7 C py 40 2.177495 2 C px
127 1.985575 5 C px 13 1.958526 1 O pz
Vector 127 Occ=0.000000D+00 E= 1.279096D+00
MO Center= -1.4D-01, -8.0D-01, -4.2D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.666967 3 C s 126 28.779575 5 C s
155 -28.811939 6 C s 97 -28.485691 4 C s
39 -28.078978 2 C s 184 22.203481 7 C s
40 -13.662170 2 C px 127 -13.665497 5 C px
70 -12.477092 3 C py 99 12.103164 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295354D+00
MO Center= -7.9D-02, -8.7D-02, -3.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.721320 7 C s 39 14.394466 2 C s
43 -12.474220 2 C s 188 12.418606 7 C s
155 11.226388 6 C s 101 10.543979 4 C s
130 -10.177667 5 C s 97 9.951693 4 C s
126 -9.465305 5 C s 68 -8.953561 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310594D+00
MO Center= 5.1D-01, 1.7D-01, -5.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.233576 5 C s 184 21.229819 7 C s
97 -20.133727 4 C s 155 -20.184480 6 C s
68 16.670682 3 C s 39 -16.254291 2 C s
99 10.350125 4 C py 127 -10.223448 5 C px
157 -10.067780 6 C py 101 -8.000003 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346069D+00
MO Center= -6.1D-01, 3.2D-01, 4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.085580 3 C s 188 10.467399 7 C s
39 -8.296173 2 C s 97 -7.016393 4 C s
160 6.815896 6 C px 132 6.401528 5 C py
72 -6.191246 3 C s 155 -6.057629 6 C s
70 -5.818127 3 C py 10 5.776321 1 O s
Vector 131 Occ=0.000000D+00 E= 1.349651D+00
MO Center= -3.8D-01, 4.9D-01, 2.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.475865 3 C s 155 -9.627406 6 C s
40 -6.919218 2 C px 184 5.772247 7 C s
70 -5.604965 3 C py 185 5.126391 7 C px
44 -4.524602 2 C px 64 -4.471098 3 C s
10 -4.320084 1 O s 14 -4.335049 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357120D+00
MO Center= -7.5D-01, -1.7D+00, 6.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.017196 7 C pz 46 -2.373600 2 C pz
216 2.083481 8 O pz 220 -1.813466 8 O pz
68 1.707886 3 C s 162 -1.407993 6 C pz
202 1.194797 7 C dyz 75 1.031649 3 C pz
155 -0.999375 6 C s 55 -0.975683 2 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378555D+00
MO Center= 7.3D-02, 4.7D-01, -1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.115134 4 C s 184 -11.053084 7 C s
43 10.081229 2 C s 101 -8.755878 4 C s
10 7.447862 1 O s 39 -7.397161 2 C s
69 -6.360728 3 C px 40 5.634058 2 C px
155 -4.930701 6 C s 132 4.267167 5 C py
Vector 134 Occ=0.000000D+00 E= 1.385511D+00
MO Center= 5.2D-01, 2.3D-01, -6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.369755 2 C s 126 16.364302 5 C s
159 -12.835957 6 C s 39 -9.247394 2 C s
160 4.832896 6 C px 189 4.679304 7 C px
99 4.389141 4 C py 127 -4.387558 5 C px
97 -4.011286 4 C s 130 -4.019717 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402743D+00
MO Center= 5.3D-01, 7.8D-02, -7.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.610501 4 C dxz 173 1.430501 6 C dyz
200 1.432862 7 C dxz 171 1.319421 6 C dxz
84 1.225553 3 C dxz 115 -0.939788 4 C dyz
68 -0.820629 3 C s 71 0.824426 3 C pz
187 0.660228 7 C pz 159 -0.583470 6 C s
Vector 136 Occ=0.000000D+00 E= 1.415733D+00
MO Center= 2.2D-01, 1.7D-01, -6.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.887925 5 C dyz 57 1.776569 2 C dyz
84 1.693630 3 C dxz 130 -1.091117 5 C s
72 0.851035 3 C s 158 0.842914 6 C pz
173 0.810205 6 C dyz 115 0.774854 4 C dyz
97 0.730559 4 C s 171 0.699500 6 C dxz
Vector 137 Occ=0.000000D+00 E= 1.427167D+00
MO Center= 3.0D-01, 1.2D-02, -5.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.867030 4 C s 159 -8.538482 6 C s
130 8.441283 5 C s 97 -7.109920 4 C s
126 -6.644176 5 C s 155 5.403755 6 C s
39 4.584279 2 C s 184 -4.568121 7 C s
40 4.413614 2 C px 73 -4.391813 3 C px
Vector 138 Occ=0.000000D+00 E= 1.434902D+00
MO Center= -5.8D-01, -1.6D+00, 5.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.208487 6 C s 43 22.764037 2 C s
189 12.714891 7 C px 160 6.267318 6 C px
190 -5.784406 7 C py 45 -5.589064 2 C py
39 -5.491814 2 C s 97 -4.627636 4 C s
72 -3.465730 3 C s 126 3.387910 5 C s
Vector 139 Occ=0.000000D+00 E= 1.441067D+00
MO Center= 1.1D+00, -1.9D-02, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.975645 5 C s 43 15.147588 2 C s
155 13.999960 6 C s 97 12.957583 4 C s
72 -10.792548 3 C s 159 -10.202049 6 C s
130 9.284155 5 C s 68 -7.000410 3 C s
156 -6.839623 6 C px 160 6.744496 6 C px
Vector 140 Occ=0.000000D+00 E= 1.456006D+00
MO Center= 2.7D-01, 1.0D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.645502 5 C dxz 202 1.361851 7 C dyz
42 -1.290970 2 C pz 187 1.249980 7 C pz
55 -1.112840 2 C dxz 191 -1.117454 7 C pz
46 1.077513 2 C pz 57 1.019767 2 C dyz
86 -0.897012 3 C dyz 115 -0.837315 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478663D+00
MO Center= 7.7D-01, 7.9D-01, -8.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.913806 4 C s 68 -10.871859 3 C s
39 10.237255 2 C s 184 -8.989088 7 C s
40 6.089733 2 C px 43 5.966656 2 C s
186 -5.297622 7 C py 101 -4.537273 4 C s
70 3.636957 3 C py 69 -3.595533 3 C px
Vector 142 Occ=0.000000D+00 E= 1.497799D+00
MO Center= 8.8D-01, 3.7D-01, -8.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.304850 5 C s 68 17.520595 3 C s
155 -17.305686 6 C s 97 -17.166383 4 C s
188 16.904190 7 C s 98 13.379623 4 C px
72 -13.099608 3 C s 43 -12.630255 2 C s
69 12.403054 3 C px 128 -12.327041 5 C py
Vector 143 Occ=0.000000D+00 E= 1.500941D+00
MO Center= 7.3D-01, 1.0D+00, -8.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.179406 7 C s 97 -13.548764 4 C s
69 9.106741 3 C px 41 8.993922 2 C py
155 -8.778514 6 C s 43 -8.324209 2 C s
186 7.292125 7 C py 72 -5.198379 3 C s
98 4.976061 4 C px 126 4.660050 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511742D+00
MO Center= 7.1D-01, 4.1D-01, -9.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.036382 7 C s 72 -2.434536 3 C s
39 2.349533 2 C s 98 2.197443 4 C px
68 2.075541 3 C s 43 -2.063957 2 C s
97 -1.972760 4 C s 69 1.922286 3 C px
86 1.819237 3 C dyz 128 -1.658849 5 C py
Vector 145 Occ=0.000000D+00 E= 1.518921D+00
MO Center= 8.5D-01, -3.3D-01, -8.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.842276 7 C s 155 -15.085269 6 C s
126 14.493543 5 C s 39 -11.791028 2 C s
186 10.688338 7 C py 159 9.015227 6 C s
188 -7.869681 7 C s 68 -7.247959 3 C s
157 -6.751256 6 C py 41 6.695360 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538683D+00
MO Center= 8.8D-01, 5.4D-01, -9.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.898927 3 C s 97 -19.461103 4 C s
126 17.204981 5 C s 39 -12.650933 2 C s
99 10.334183 4 C py 40 -8.826010 2 C px
70 -8.698369 3 C py 213 6.521322 8 O s
101 6.142539 4 C s 128 6.169545 5 C py
Vector 147 Occ=0.000000D+00 E= 1.555028D+00
MO Center= 2.7D-01, 6.2D-01, -3.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.383559 2 C s 155 -11.397532 6 C s
39 11.262528 2 C s 159 -9.624037 6 C s
101 -5.831417 4 C s 74 5.679652 3 C py
185 5.526344 7 C px 131 -5.292915 5 C px
189 5.244833 7 C px 102 5.125396 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578698D+00
MO Center= 1.4D-01, 1.2D-01, -2.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.209335 7 C s 39 14.011255 2 C s
68 -10.349472 3 C s 160 9.593740 6 C px
130 -8.086000 5 C s 72 -7.166143 3 C s
10 6.622471 1 O s 40 6.398831 2 C px
132 6.311710 5 C py 126 6.204072 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604269D+00
MO Center= -8.5D-01, 7.2D-01, 5.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.210583 6 C s 186 -9.308141 7 C py
41 -8.485327 2 C py 130 -8.056356 5 C s
184 -7.427638 7 C s 72 6.573492 3 C s
73 6.576855 3 C px 97 -6.108198 4 C s
128 5.707310 5 C py 213 -5.682045 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611703D+00
MO Center= 8.2D-01, 1.2D-02, -9.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.446698 2 C s 186 -12.436420 7 C py
40 11.744050 2 C px 68 -9.726744 3 C s
213 -8.929641 8 O s 184 -8.315632 7 C s
126 7.707826 5 C s 10 7.003221 1 O s
43 -6.889526 2 C s 188 -5.037738 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637689D+00
MO Center= 4.2D-01, 2.6D-01, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.035396 2 C s 68 -17.188571 3 C s
184 -16.376815 7 C s 43 -10.710826 2 C s
97 10.038350 4 C s 130 -9.857397 5 C s
155 9.725266 6 C s 188 9.079886 7 C s
131 6.953679 5 C px 41 -5.784594 2 C py
Vector 152 Occ=0.000000D+00 E= 1.646913D+00
MO Center= 3.4D-01, 1.0D-01, 1.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.103809 2 C s 188 6.347048 7 C s
155 6.238912 6 C s 184 -6.049578 7 C s
185 -5.278246 7 C px 130 -4.861144 5 C s
101 4.152040 4 C s 156 -4.157361 6 C px
41 3.163663 2 C py 70 3.147604 3 C py
Vector 153 Occ=0.000000D+00 E= 1.651921D+00
MO Center= 4.6D-02, 3.5D-01, -9.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.075135 2 C s 184 -13.873528 7 C s
188 13.911445 7 C s 155 12.903484 6 C s
185 -12.693624 7 C px 130 -12.065595 5 C s
156 -9.993621 6 C px 101 8.236883 4 C s
70 8.192758 3 C py 41 7.661998 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668047D+00
MO Center= 3.5D-01, 6.9D-01, -4.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.903149 6 C s 101 -12.420970 4 C s
155 -11.938149 6 C s 68 -10.829585 3 C s
97 10.725066 4 C s 72 9.894717 3 C s
73 8.672254 3 C px 184 7.270237 7 C s
45 7.062664 2 C py 102 6.582578 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700271D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.840467 5 C dxz 115 -2.402563 4 C dyz
173 2.032450 6 C dyz 86 1.483703 3 C dyz
113 -1.324151 4 C dxz 133 1.254532 5 C pz
104 -1.239708 4 C pz 191 1.211649 7 C pz
129 -1.198274 5 C pz 84 -1.187415 3 C dxz
Vector 156 Occ=0.000000D+00 E= 1.714658D+00
MO Center= 9.2D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.657234 2 C s 130 18.570246 5 C s
188 -12.615153 7 C s 97 9.498614 4 C s
159 -8.956139 6 C s 155 8.637277 6 C s
131 -7.895621 5 C px 101 -7.649187 4 C s
126 -7.434988 5 C s 72 -6.558845 3 C s
Vector 157 Occ=0.000000D+00 E= 1.733660D+00
MO Center= 2.3D-01, -1.7D-01, -3.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.055343 7 C s 155 29.686304 6 C s
68 -28.293344 3 C s 39 26.853829 2 C s
126 -26.100760 5 C s 97 21.645818 4 C s
185 -12.123338 7 C px 40 11.095886 2 C px
213 -10.624829 8 O s 101 -10.296736 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817103D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.717513 6 C s 72 6.008012 3 C s
160 -5.036257 6 C px 43 -4.943686 2 C s
73 4.726411 3 C px 45 4.340014 2 C py
131 4.316843 5 C px 130 -4.065107 5 C s
101 -3.370864 4 C s 126 3.296405 5 C s
Vector 159 Occ=0.000000D+00 E= 1.847829D+00
MO Center= -9.5D-02, -1.8D-01, -1.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.276407 2 C s 184 -14.779187 7 C s
126 -10.756045 5 C s 68 -10.684886 3 C s
97 10.714319 4 C s 186 -10.408217 7 C py
188 -8.723969 7 C s 155 8.340094 6 C s
40 7.968163 2 C px 157 7.206988 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899481D+00
MO Center= -1.8D-02, -7.8D-01, -1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.686822 2 C s 68 -10.774548 3 C s
155 9.516286 6 C s 184 -6.261211 7 C s
186 -5.990663 7 C py 126 -5.765744 5 C s
213 -5.776518 8 O s 101 5.612435 4 C s
40 5.466348 2 C px 97 5.281300 4 C s
Vector 161 Occ=0.000000D+00 E= 1.938817D+00
MO Center= -1.2D+00, -6.7D-01, 9.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.736127 6 C s 28 -1.359336 1 O dyz
43 -1.140319 2 C s 155 -1.132261 6 C s
200 1.133886 7 C dxz 229 -1.026842 8 O dxz
72 0.972552 3 C s 171 0.966041 6 C dxz
68 0.917986 3 C s 73 0.829905 3 C px
Vector 162 Occ=0.000000D+00 E= 1.945157D+00
MO Center= 3.5D-01, -4.4D-01, -3.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.134255 6 C s 155 5.651967 6 C s
43 4.341260 2 C s 68 -4.302527 3 C s
126 -3.751530 5 C s 39 3.604509 2 C s
73 -3.022095 3 C px 172 -2.983785 6 C dyy
97 2.577095 4 C s 186 -2.561385 7 C py
Vector 163 Occ=0.000000D+00 E= 2.030059D+00
MO Center= -7.8D-01, 1.3D-01, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.701107 7 C s 68 -4.716807 3 C s
132 3.895476 5 C py 160 3.874237 6 C px
72 -3.785849 3 C s 130 -3.796075 5 C s
56 3.670728 2 C dyy 97 3.406611 4 C s
82 -3.389270 3 C dxx 161 2.995940 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075809D+00
MO Center= -1.3D+00, -2.6D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.709226 2 C dxz 26 1.678777 1 O dxz
231 1.011939 8 O dyz 84 -0.788407 3 C dxz
13 0.749519 1 O pz 86 0.727778 3 C dyz
83 0.595216 3 C dxy 112 0.596268 4 C dxy
188 -0.565372 7 C s 200 0.536132 7 C dxz
Vector 165 Occ=0.000000D+00 E= 2.093773D+00
MO Center= 9.5D-01, 7.1D-01, -7.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.188912 6 C s 39 4.700304 2 C s
98 -4.695296 4 C px 186 -4.631071 7 C py
128 4.605277 5 C py 68 -4.426897 3 C s
184 -4.385235 7 C s 69 -4.254635 3 C px
141 4.122374 5 C dxy 112 -3.620974 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104811D+00
MO Center= -9.6D-01, -2.8D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.373500 2 C dyz 200 -1.950925 7 C dxz
171 -1.422735 6 C dxz 84 1.408264 3 C dxz
144 -1.404140 5 C dyz 28 -1.395582 1 O dyz
86 1.221488 3 C dyz 113 1.123367 4 C dxz
202 1.107802 7 C dyz 229 0.897696 8 O dxz
Vector 167 Occ=0.000000D+00 E= 2.151253D+00
MO Center= 9.6D-01, 1.2D+00, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.352302 4 C s 68 -6.754231 3 C s
112 -5.867081 4 C dxy 83 -5.502777 3 C dxy
126 -4.513714 5 C s 141 -3.676307 5 C dxy
69 -3.608182 3 C px 39 3.259699 2 C s
159 -2.960269 6 C s 40 2.804605 2 C px
Vector 168 Occ=0.000000D+00 E= 2.165026D+00
MO Center= 1.5D+00, 4.0D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.153795 5 C s 155 -8.547134 6 C s
97 -7.605466 4 C s 143 5.359479 5 C dyy
130 5.141790 5 C s 157 -5.019035 6 C py
68 4.966984 3 C s 39 -4.448263 2 C s
127 -4.235766 5 C px 99 4.057479 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257601D+00
MO Center= -1.4D-01, -3.9D-01, -2.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.944134 4 C s 43 -9.440278 2 C s
155 9.012074 6 C s 68 -8.616645 3 C s
126 -7.700206 5 C s 40 7.656337 2 C px
97 6.868918 4 C s 188 6.569016 7 C s
186 -5.650316 7 C py 39 5.327799 2 C s
Vector 170 Occ=0.000000D+00 E= 2.365545D+00
MO Center= 2.2D-01, 4.5D-01, -8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.317725 11 H s 114 -8.158588 4 C dyy
112 -7.125698 4 C dxy 244 -7.128734 10 H s
93 -6.667135 4 C s 97 6.363522 4 C s
83 -6.198794 3 C dxy 85 5.545129 3 C dyy
68 -4.978516 3 C s 64 4.854734 3 C s
Vector 171 Occ=0.000000D+00 E= 2.374863D+00
MO Center= -5.4D-01, -8.7D-01, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.798357 11 H s 114 3.497798 4 C dyy
140 -3.486178 5 C dxx 264 2.999370 12 H s
93 2.955365 4 C s 112 2.845896 4 C dxy
97 -2.597742 4 C s 126 2.574720 5 C s
122 -2.542031 5 C s 202 2.386039 7 C dyz
Vector 172 Occ=0.000000D+00 E= 2.389035D+00
MO Center= -4.2D-01, 5.8D-02, -1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.379121 5 C dxx 264 -7.292907 12 H s
122 6.691397 5 C s 130 6.677399 5 C s
172 -5.769038 6 C dyy 126 -4.890545 5 C s
274 4.847167 13 H s 114 -4.761214 4 C dyy
151 -4.773488 6 C s 254 4.497034 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506003D+00
MO Center= -9.8D-01, 1.6D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.192796 4 C s 10 9.551977 1 O s
140 9.596415 5 C dxx 43 9.148093 2 C s
264 -8.625829 12 H s 126 -7.830319 5 C s
97 7.492241 4 C s 234 -7.212420 9 H s
155 7.161776 6 C s 274 7.169950 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545065D+00
MO Center= -1.0D+00, -3.5D-02, 7.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.284691 1 O s 130 4.035441 5 C s
126 3.776867 5 C s 72 -3.574975 3 C s
53 -3.282996 2 C dxx 11 3.239248 1 O px
39 -3.213769 2 C s 159 2.818161 6 C s
103 2.673806 4 C py 264 2.660362 12 H s
Vector 175 Occ=0.000000D+00 E= 2.633619D+00
MO Center= -7.7D-01, 4.3D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.361008 3 C dxy 68 11.039430 3 C s
130 -10.530364 5 C s 97 -10.169727 4 C s
39 -10.024838 2 C s 126 9.876801 5 C s
244 9.741373 10 H s 112 9.040921 4 C dxy
254 -8.356699 11 H s 155 -8.121096 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701295D+00
MO Center= -6.0D-01, -8.4D-02, 3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.031620 6 C dxy 10 -7.582763 1 O s
274 7.273923 13 H s 199 6.602957 7 C dxy
126 -6.048471 5 C s 264 -5.772431 12 H s
140 5.682048 5 C dxx 155 5.129229 6 C s
172 -4.075100 6 C dyy 188 3.916416 7 C s
Vector 177 Occ=0.000000D+00 E= 2.798093D+00
MO Center= 5.4D-01, 3.8D-01, -6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.920998 7 C dxy 170 0.910084 6 C dxy
155 0.849929 6 C s 126 -0.818080 5 C s
213 -0.659208 8 O s 274 0.642442 13 H s
67 0.628635 3 C pz 264 -0.620544 12 H s
38 0.607358 2 C pz 125 0.590762 5 C pz
Vector 178 Occ=0.000000D+00 E= 2.813498D+00
MO Center= -9.2D-01, -1.1D+00, 6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.474334 2 C s 155 7.508278 6 C s
188 -6.954241 7 C s 159 -5.753034 6 C s
199 5.076980 7 C dxy 126 -4.728230 5 C s
213 -4.668662 8 O s 170 4.403698 6 C dxy
68 -4.369300 3 C s 72 3.901102 3 C s
Vector 179 Occ=0.000000D+00 E= 2.835481D+00
MO Center= -8.0D-01, -1.4D+00, 6.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.498102 8 O s 186 6.517300 7 C py
39 -5.312004 2 C s 10 -5.206966 1 O s
215 4.745542 8 O py 180 -4.379591 7 C s
201 -4.267279 7 C dyy 40 -4.228957 2 C px
185 3.952015 7 C px 72 3.558576 3 C s
Vector 180 Occ=0.000000D+00 E= 2.945366D+00
MO Center= -1.5D+00, 9.7D-02, 9.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.317687 6 C s 101 6.169030 4 C s
188 5.952313 7 C s 189 4.458116 7 C px
68 3.157155 3 C s 54 -3.006356 2 C dxy
44 -2.707087 2 C px 201 -2.702531 7 C dyy
130 -2.572768 5 C s 213 2.583143 8 O s
Vector 181 Occ=0.000000D+00 E= 2.974129D+00
MO Center= 1.1D+00, 7.0D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.237691 5 C pz 67 -1.062701 3 C pz
121 -0.920437 5 C pz 68 0.873793 3 C s
188 0.849428 7 C s 63 0.784727 3 C pz
101 0.765029 4 C s 155 -0.637068 6 C s
97 -0.633113 4 C s 159 -0.555543 6 C s
Vector 182 Occ=0.000000D+00 E= 2.990674D+00
MO Center= 1.2D+00, 7.9D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.257750 5 C s 254 1.721762 11 H s
213 -1.673581 8 O s 264 1.492979 12 H s
188 -1.356342 7 C s 184 1.256451 7 C s
274 1.168573 13 H s 96 -1.124439 4 C pz
244 1.089633 10 H s 10 -1.054646 1 O s
Vector 183 Occ=0.000000D+00 E= 2.991617D+00
MO Center= 1.3D+00, 9.3D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.378795 5 C s 254 2.768732 11 H s
101 2.718266 4 C s 264 2.640694 12 H s
184 2.437812 7 C s 213 -2.334992 8 O s
244 2.292928 10 H s 40 -2.118673 2 C px
10 -2.027286 1 O s 69 1.692970 3 C px
Vector 184 Occ=0.000000D+00 E= 3.014005D+00
MO Center= 5.4D-02, 5.9D-03, -1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.261909 2 C pz 154 -0.968277 6 C pz
34 -0.897149 2 C pz 150 0.723259 6 C pz
67 -0.530165 3 C pz 200 0.453695 7 C dxz
84 0.446095 3 C dxz 183 0.422368 7 C pz
86 0.412079 3 C dyz 42 -0.396827 2 C pz
Vector 185 Occ=0.000000D+00 E= 3.066805D+00
MO Center= -1.3D-01, -4.3D-01, -2.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.475575 7 C pz 179 -1.009222 7 C pz
231 -0.652655 8 O dyz 67 -0.648752 3 C pz
187 -0.648504 7 C pz 57 0.642861 2 C dyz
200 -0.600235 7 C dxz 38 -0.589872 2 C pz
42 0.493573 2 C pz 125 -0.484286 5 C pz
Vector 186 Occ=0.000000D+00 E= 3.136149D+00
MO Center= 1.1D+00, 4.8D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.927647 2 C s 186 -3.896834 7 C py
264 3.729687 12 H s 184 -3.479535 7 C s
244 -3.321519 10 H s 127 -3.125405 5 C px
130 2.879837 5 C s 274 2.867660 13 H s
254 -2.829201 11 H s 40 2.629169 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163563D+00
MO Center= 2.6D-01, 2.3D-01, -3.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.671648 2 C s 159 -6.751416 6 C s
189 4.293344 7 C px 160 3.559272 6 C px
155 2.919271 6 C s 190 -2.595889 7 C py
101 -2.248085 4 C s 186 -1.970035 7 C py
45 -1.879853 2 C py 274 1.853237 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201037D+00
MO Center= 1.1D+00, 5.1D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.883644 6 C s 68 5.665144 3 C s
70 -3.815633 3 C py 244 3.774500 10 H s
274 3.694998 13 H s 157 3.596115 6 C py
39 -3.109478 2 C s 127 2.913372 5 C px
126 -2.877589 5 C s 254 -2.720254 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254673D+00
MO Center= 5.4D-01, 4.0D-01, -6.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.831148 5 C dyz 51 0.785411 2 C dyz
78 -0.692973 3 C dxz 107 0.673109 4 C dxz
165 -0.620022 6 C dxz 194 0.616531 7 C dxz
57 -0.517222 2 C dyz 80 -0.512840 3 C dyz
144 -0.471823 5 C dyz 109 -0.452626 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266859D+00
MO Center= 6.5D-01, 3.6D-01, -7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.757086 5 C dxz 183 0.724839 7 C pz
109 0.653183 4 C dyz 49 -0.609644 2 C dxz
167 -0.612606 6 C dyz 80 0.575737 3 C dyz
84 0.505272 3 C dxz 142 -0.481872 5 C dxz
179 -0.466194 7 C pz 107 0.458740 4 C dxz
Vector 191 Occ=0.000000D+00 E= 3.298023D+00
MO Center= 6.6D-01, 3.5D-01, -7.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.926485 5 C pz 154 0.883369 6 C pz
38 0.872475 2 C pz 67 -0.876741 3 C pz
96 0.848444 4 C pz 115 -0.791160 4 C dyz
202 -0.760560 7 C dyz 173 0.737995 6 C dyz
55 0.707892 2 C dxz 142 0.700388 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328319D+00
MO Center= -4.2D-01, 5.1D-02, 2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.985475 1 O s 43 5.526159 2 C s
159 -4.836947 6 C s 213 4.103769 8 O s
14 -3.015655 1 O s 68 -2.546173 3 C s
189 1.913827 7 C px 27 -1.754058 1 O dyy
45 -1.723510 2 C py 29 -1.643787 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408141D+00
MO Center= 4.8D-01, 2.5D-01, -5.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.428150 4 C s 10 2.395004 1 O s
159 -2.383748 6 C s 43 1.980249 2 C s
155 -1.637062 6 C s 184 -1.545036 7 C s
101 1.518599 4 C s 213 1.492739 8 O s
72 1.220271 3 C s 132 -1.114737 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424743D+00
MO Center= 2.3D-01, 1.3D-01, -3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.753267 8 O s 10 4.580444 1 O s
43 4.258246 2 C s 126 3.640076 5 C s
159 -2.518775 6 C s 157 -2.235216 6 C py
14 -2.180408 1 O s 186 2.144822 7 C py
39 -1.898175 2 C s 189 1.876130 7 C px
Vector 195 Occ=0.000000D+00 E= 3.478186D+00
MO Center= 6.9D-01, 1.9D-01, -6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.144867 2 C s 68 -4.060915 3 C s
184 3.833302 7 C s 213 2.920424 8 O s
160 2.139370 6 C px 70 2.116419 3 C py
186 2.037103 7 C py 101 -1.710530 4 C s
131 -1.607338 5 C px 97 1.598682 4 C s
Vector 196 Occ=0.000000D+00 E= 3.482490D+00
MO Center= 7.8D-01, 4.8D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.662603 2 C s 68 -3.674768 3 C s
39 2.545449 2 C s 126 -2.271451 5 C s
155 2.194639 6 C s 188 -2.100536 7 C s
97 1.748842 4 C s 213 -1.744639 8 O s
101 -1.679559 4 C s 40 1.624824 2 C px
Vector 197 Occ=0.000000D+00 E= 3.489628D+00
MO Center= 3.2D-02, -4.2D-01, -1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.919423 8 O s 155 10.436351 6 C s
39 8.603440 2 C s 68 -8.274253 3 C s
126 -8.083331 5 C s 188 -7.374378 7 C s
43 6.873226 2 C s 186 -6.607709 7 C py
184 -6.568329 7 C s 40 4.943776 2 C px
Vector 198 Occ=0.000000D+00 E= 3.492376D+00
MO Center= 5.8D-01, 4.7D-01, -6.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.978642 8 O s 155 3.850122 6 C s
68 -3.772130 3 C s 43 3.571044 2 C s
39 3.429423 2 C s 126 -3.129191 5 C s
188 -3.008982 7 C s 186 -2.340817 7 C py
184 -2.236721 7 C s 10 2.044825 1 O s
Vector 199 Occ=0.000000D+00 E= 3.503934D+00
MO Center= 3.1D-01, 2.5D-01, -4.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.509893 1 O s 43 7.295159 2 C s
97 6.830731 4 C s 184 -6.542027 7 C s
68 -5.506381 3 C s 40 5.020653 2 C px
213 -4.766644 8 O s 155 4.717871 6 C s
159 -4.347268 6 C s 69 -3.556711 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535376D+00
MO Center= 3.4D-01, -1.5D-01, -4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.954366 6 C dxz 196 -0.846696 7 C dyz
51 0.800183 2 C dyz 57 -0.789659 2 C dyz
171 -0.703132 6 C dxz 202 0.620989 7 C dyz
39 -0.610810 2 C s 194 -0.606297 7 C dxz
126 0.596805 5 C s 213 0.592039 8 O s
Vector 201 Occ=0.000000D+00 E= 3.562487D+00
MO Center= 6.5D-01, 6.6D-01, -7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.362344 2 C s 213 -5.285759 8 O s
186 -4.548182 7 C py 40 4.505007 2 C px
184 -4.211798 7 C s 43 4.171821 2 C s
126 -4.045820 5 C s 10 3.775703 1 O s
70 3.362145 3 C py 68 -2.977697 3 C s
Vector 202 Occ=0.000000D+00 E= 3.567005D+00
MO Center= 4.8D-01, 4.0D-01, -6.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.688203 4 C s 39 5.423835 2 C s
97 4.586636 4 C s 126 -4.557425 5 C s
10 3.944128 1 O s 159 3.277887 6 C s
43 2.892744 2 C s 155 -2.560180 6 C s
14 -2.442279 1 O s 213 -2.389624 8 O s
Vector 203 Occ=0.000000D+00 E= 3.574852D+00
MO Center= 3.6D-01, 3.6D-01, -3.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.401586 3 C s 103 2.658665 4 C py
39 -2.453786 2 C s 130 2.446101 5 C s
70 -2.170907 3 C py 99 1.987298 4 C py
159 1.848012 6 C s 184 -1.819315 7 C s
41 -1.768309 2 C py 101 -1.688657 4 C s
Vector 204 Occ=0.000000D+00 E= 3.576857D+00
MO Center= 4.9D-01, 5.1D-01, -6.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.705410 3 C s 103 3.394521 4 C py
130 3.116472 5 C s 101 -2.697819 4 C s
159 2.574915 6 C s 70 -2.506969 3 C py
184 -2.515343 7 C s 39 -2.295495 2 C s
41 -2.291282 2 C py 99 2.280053 4 C py
Vector 205 Occ=0.000000D+00 E= 3.590033D+00
MO Center= 1.1D+00, -7.8D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.561037 2 C s 155 -5.581484 6 C s
159 -5.488773 6 C s 160 4.489039 6 C px
130 4.328406 5 C s 72 -4.080777 3 C s
126 3.904563 5 C s 131 -3.738773 5 C px
213 3.681003 8 O s 157 -3.646980 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675640D+00
MO Center= 5.0D-01, 2.9D-01, -5.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.584738 3 C s 213 -4.405716 8 O s
186 -4.201467 7 C py 40 3.957169 2 C px
68 -3.976718 3 C s 188 -3.651148 7 C s
132 -3.445985 5 C py 39 3.255098 2 C s
102 2.796016 4 C px 126 -2.791216 5 C s
Vector 207 Occ=0.000000D+00 E= 3.682734D+00
MO Center= 6.4D-01, 1.6D-01, -7.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.512478 6 C s 43 -5.005825 2 C s
40 -2.985391 2 C px 130 -2.836596 5 C s
45 2.587204 2 C py 101 -2.546252 4 C s
127 2.293567 5 C px 189 -2.035250 7 C px
73 1.901410 3 C px 44 -1.846314 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710626D+00
MO Center= 2.1D-01, 3.4D-01, -3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.320822 7 C dyz 196 1.245297 7 C dyz
97 1.046468 4 C s 107 -0.927806 4 C dxz
113 0.906774 4 C dxz 184 -0.830840 7 C s
126 -0.756629 5 C s 68 -0.719058 3 C s
155 0.695178 6 C s 57 -0.680266 2 C dyz
Vector 209 Occ=0.000000D+00 E= 3.724670D+00
MO Center= 6.5D-01, -9.6D-02, -7.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.313588 7 C dxz 194 1.198713 7 C dxz
138 -0.777455 5 C dyz 171 -0.780854 6 C dxz
109 -0.716913 4 C dyz 115 0.717320 4 C dyz
158 0.682131 6 C pz 144 0.674592 5 C dyz
165 0.663427 6 C dxz 86 -0.631163 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740060D+00
MO Center= 8.0D-01, 3.6D-01, -9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.217035 2 C dxz 49 -0.986559 2 C dxz
97 -0.989512 4 C s 142 -0.964279 5 C dxz
173 -0.942314 6 C dyz 184 0.934652 7 C s
129 0.870777 5 C pz 136 0.843508 5 C dxz
167 0.843988 6 C dyz 68 0.806150 3 C s
Vector 211 Occ=0.000000D+00 E= 3.745633D+00
MO Center= -2.5D-01, -1.6D-01, 1.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.663813 7 C s 97 8.126744 4 C s
126 -5.834962 5 C s 101 -5.741348 4 C s
155 5.729522 6 C s 68 -5.115473 3 C s
274 4.405565 13 H s 130 -4.355385 5 C s
72 4.311601 3 C s 159 4.173128 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757223D+00
MO Center= 5.5D-01, 2.6D-01, -7.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.887945 2 C s 68 -3.275866 3 C s
97 3.063176 4 C s 184 -2.421837 7 C s
186 -2.158926 7 C py 264 -2.005688 12 H s
244 -1.949001 10 H s 72 1.600652 3 C s
10 -1.545559 1 O s 64 1.532664 3 C s
Vector 213 Occ=0.000000D+00 E= 3.762448D+00
MO Center= 4.5D-01, 3.9D-01, -4.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.504849 7 C s 39 1.451652 2 C s
68 -1.305337 3 C s 97 1.192771 4 C s
72 1.065051 3 C s 186 -0.959483 7 C py
130 -0.950249 5 C s 171 0.952921 6 C dxz
57 0.893276 2 C dyz 101 -0.890429 4 C s
Vector 214 Occ=0.000000D+00 E= 3.807422D+00
MO Center= 4.6D-01, 4.8D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.027272 5 C s 97 14.795312 4 C s
155 10.232033 6 C s 68 -8.701857 3 C s
184 -6.515528 7 C s 99 -6.276054 4 C py
127 6.160316 5 C px 39 5.754796 2 C s
157 4.547571 6 C py 69 -4.305779 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863858D+00
MO Center= 5.8D-01, -8.4D-02, -6.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.279749 6 C s 184 -6.121816 7 C s
185 -4.195263 7 C px 39 3.625000 2 C s
254 3.394257 11 H s 130 -3.195998 5 C s
156 -2.971060 6 C px 244 -2.932677 10 H s
114 -2.724056 4 C dyy 43 -2.455551 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867845D+00
MO Center= 5.5D-01, 2.9D-01, -6.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.739412 2 C dxz 202 -1.673894 7 C dyz
142 1.646133 5 C dxz 86 1.449266 3 C dyz
173 1.456399 6 C dyz 115 -1.448945 4 C dyz
71 -1.040685 3 C pz 129 -1.021140 5 C pz
100 0.984609 4 C pz 42 0.957686 2 C pz
Vector 217 Occ=0.000000D+00 E= 3.883966D+00
MO Center= 7.6D-01, 5.0D-01, -8.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.360723 3 C s 39 -5.470786 2 C s
97 -4.880713 4 C s 130 4.455901 5 C s
188 -4.169173 7 C s 122 -3.368824 5 C s
98 3.299074 4 C px 156 3.074954 6 C px
41 -2.921908 2 C py 155 -2.782075 6 C s
Vector 218 Occ=0.000000D+00 E= 3.898223D+00
MO Center= -1.4D-01, 6.2D-01, -2.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.933588 2 C s 68 -1.716565 3 C s
126 -1.648132 5 C s 97 1.596439 4 C s
184 -1.417835 7 C s 144 -1.259067 5 C dyz
155 1.262970 6 C s 113 1.102198 4 C dxz
40 1.066672 2 C px 186 -1.040558 7 C py
Vector 219 Occ=0.000000D+00 E= 3.914048D+00
MO Center= 2.6D-01, 5.3D-01, -3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.222137 2 C s 68 -10.094743 3 C s
126 -8.591635 5 C s 155 8.430719 6 C s
97 8.357411 4 C s 184 -8.253380 7 C s
70 5.484225 3 C py 40 5.338197 2 C px
127 4.689417 5 C px 264 -4.324174 12 H s
Vector 220 Occ=0.000000D+00 E= 3.924987D+00
MO Center= 4.2D-01, 2.9D-01, -5.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.082972 7 C s 39 4.878534 2 C s
186 -4.326444 7 C py 72 -4.074269 3 C s
132 3.738037 5 C py 160 3.714247 6 C px
54 -3.382965 2 C dxy 112 -3.153722 4 C dxy
102 -2.964434 4 C px 40 2.837047 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968901D+00
MO Center= -1.5D+00, 7.5D-01, 9.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.678363 2 C dyz 239 0.991730 9 H pz
200 -0.901933 7 C dxz 51 -0.889775 2 C dyz
39 0.854840 2 C s 144 -0.789514 5 C dyz
84 0.766901 3 C dxz 184 -0.721709 7 C s
101 0.669875 4 C s 155 0.669149 6 C s
Vector 222 Occ=0.000000D+00 E= 4.026639D+00
MO Center= 6.0D-01, 3.4D-01, -7.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.457172 7 C s 39 16.826124 2 C s
68 -13.036282 3 C s 97 12.971308 4 C s
155 12.842466 6 C s 126 -11.859810 5 C s
112 8.472703 4 C dxy 186 -7.572360 7 C py
40 7.461054 2 C px 170 -6.981111 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059278D+00
MO Center= 5.0D-01, 2.9D-01, -6.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.290362 7 C s 72 4.965791 3 C s
132 -4.331180 5 C py 159 -4.288638 6 C s
54 -3.822469 2 C dxy 102 3.436589 4 C px
141 -3.295101 5 C dxy 43 3.048708 2 C s
128 2.694248 5 C py 185 2.688671 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097129D+00
MO Center= 1.2D+00, 1.3D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.678876 10 H pz 269 0.613596 12 H pz
259 0.595476 11 H pz 252 -0.554766 10 H pz
80 -0.478101 3 C dyz 272 -0.469516 12 H pz
86 0.454671 3 C dyz 262 -0.446423 11 H pz
136 -0.423398 5 C dxz 130 0.401035 5 C s
Vector 225 Occ=0.000000D+00 E= 4.138305D+00
MO Center= 9.5D-01, 1.2D+00, -9.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.812489 10 H pz 252 -0.722899 10 H pz
269 -0.710047 12 H pz 142 -0.703090 5 C dxz
136 0.681005 5 C dxz 272 0.625247 12 H pz
86 0.613453 3 C dyz 80 -0.573608 3 C dyz
78 0.426756 3 C dxz 84 -0.409021 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163430D+00
MO Center= 1.5D+00, 9.6D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857128 11 H pz 115 0.803669 4 C dyz
262 -0.796401 11 H pz 109 -0.717417 4 C dyz
279 -0.641834 13 H pz 173 0.585856 6 C dyz
167 -0.578404 6 C dyz 282 0.569450 13 H pz
86 -0.397614 3 C dyz 113 0.359368 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.181906D+00
MO Center= -5.9D-01, 4.9D-01, 3.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.422731 2 C s 68 6.427950 3 C s
130 6.092065 5 C s 155 -5.333685 6 C s
97 -4.895277 4 C s 126 4.700370 5 C s
39 -3.944519 2 C s 188 -3.633019 7 C s
101 -3.501803 4 C s 159 -3.141613 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189720D+00
MO Center= 1.9D+00, -2.3D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.100361 2 C s 130 0.962150 5 C s
68 0.939423 3 C s 279 0.821550 13 H pz
155 -0.798465 6 C s 282 -0.756972 13 H pz
97 -0.745101 4 C s 126 0.667391 5 C s
142 -0.654528 5 C dxz 39 -0.643179 2 C s
Vector 229 Occ=0.000000D+00 E= 4.211625D+00
MO Center= 1.8D-01, 1.7D-01, -3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.088660 2 C s 126 -11.606401 5 C s
68 -10.705720 3 C s 155 10.363514 6 C s
184 -9.331618 7 C s 97 9.245228 4 C s
159 -5.224166 6 C s 70 4.500410 3 C py
40 4.193734 2 C px 122 4.123257 5 C s
Vector 230 Occ=0.000000D+00 E= 4.249957D+00
MO Center= 3.2D-01, 7.7D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.860607 4 C s 184 -5.091253 7 C s
254 5.081160 11 H s 68 -4.930858 3 C s
93 -4.163061 4 C s 112 -3.918987 4 C dxy
114 -3.847759 4 C dyy 39 3.499134 2 C s
43 3.434104 2 C s 101 -3.096488 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266178D+00
MO Center= 7.0D-01, 4.4D-01, -8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -3.597085 12 H s 97 3.552301 4 C s
126 -3.555515 5 C s 140 3.312925 5 C dxx
254 2.830423 11 H s 244 2.762094 10 H s
114 -2.702016 4 C dyy 274 -2.637071 13 H s
122 2.471345 5 C s 83 2.236004 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286524D+00
MO Center= 6.5D-01, 5.0D-01, -7.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.867465 6 C s 126 8.656305 5 C s
184 7.571642 7 C s 39 -5.454532 2 C s
97 -5.327723 4 C s 274 -5.143821 13 H s
188 4.970951 7 C s 140 -4.573489 5 C dxx
264 4.420000 12 H s 151 4.385117 6 C s
Vector 233 Occ=0.000000D+00 E= 4.325308D+00
MO Center= 3.3D-01, 1.8D-01, -4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.212688 4 C s 68 4.848307 3 C s
184 3.815074 7 C s 170 3.749810 6 C dxy
159 -3.444953 6 C s 101 3.029985 4 C s
126 2.823891 5 C s 39 -2.783970 2 C s
155 -2.750239 6 C s 199 2.570324 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373586D+00
MO Center= 8.9D-01, 7.1D-01, -9.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.046583 4 C s 68 -7.074945 3 C s
43 5.265311 2 C s 101 -5.119877 4 C s
64 4.178060 3 C s 93 -4.044805 4 C s
126 -4.034482 5 C s 155 3.933127 6 C s
184 -3.850136 7 C s 82 3.473820 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.407055D+00
MO Center= -2.4D-01, 6.4D-01, -7.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.321775 3 C s 126 7.731579 5 C s
39 -5.725434 2 C s 155 -5.516169 6 C s
97 -5.083620 4 C s 130 -3.517296 5 C s
93 3.069793 4 C s 41 -3.040560 2 C py
122 -2.778160 5 C s 70 -2.480403 3 C py
Vector 236 Occ=0.000000D+00 E= 4.425995D+00
MO Center= 1.5D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.337128 4 C s 128 -4.582552 5 C py
126 -4.260667 5 C s 72 -4.034625 3 C s
99 -4.054149 4 C py 143 3.005183 5 C dyy
93 -2.708822 4 C s 111 -2.701561 4 C dxx
102 -2.593914 4 C px 132 2.533228 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433395D+00
MO Center= -7.8D-01, 1.1D+00, 3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.506784 3 C s 101 -4.407178 4 C s
39 -3.340649 2 C s 40 -3.289465 2 C px
69 2.994843 3 C px 10 -2.706395 1 O s
98 2.573322 4 C px 170 -2.461919 6 C dxy
43 2.423680 2 C s 184 2.287346 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508976D+00
MO Center= 4.8D-01, 4.1D-01, -5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.448483 2 C s 159 -7.276686 6 C s
155 6.021981 6 C s 188 -5.684658 7 C s
39 -5.349763 2 C s 130 5.080155 5 C s
126 -5.029874 5 C s 170 -4.434417 6 C dxy
128 4.394358 5 C py 41 -4.360171 2 C py
Vector 239 Occ=0.000000D+00 E= 4.535326D+00
MO Center= 7.6D-01, 7.5D-02, -8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.533899 3 C s 41 -4.683055 2 C py
130 -4.513632 5 C s 128 4.473206 5 C py
83 4.170915 3 C dxy 274 4.186734 13 H s
98 -4.134957 4 C px 185 4.154450 7 C px
69 -3.848367 3 C px 73 3.779732 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580520D+00
MO Center= 4.7D-01, 7.5D-02, -5.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.040566 11 H s 112 -5.203914 4 C dxy
114 -5.150529 4 C dyy 264 -4.295213 12 H s
140 4.183185 5 C dxx 244 -3.986996 10 H s
184 -3.966642 7 C s 83 -3.781533 3 C dxy
85 3.283321 3 C dyy 159 -3.102937 6 C s
Vector 241 Occ=0.000000D+00 E= 4.729174D+00
MO Center= 3.2D-01, 2.4D-01, -4.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.505905 7 C s 39 7.426575 2 C s
56 -7.075497 2 C dyy 93 -6.194129 4 C s
122 6.203065 5 C s 199 -6.022475 7 C dxy
64 5.830588 3 C s 151 -5.554424 6 C s
126 -5.420636 5 C s 143 5.414449 5 C dyy
Vector 242 Occ=0.000000D+00 E= 4.839196D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.883208 4 C s 126 2.663965 5 C s
244 2.608150 10 H s 159 2.466031 6 C s
264 -2.363407 12 H s 83 2.144806 3 C dxy
188 -2.139257 7 C s 68 -2.035734 3 C s
160 -1.998286 6 C px 189 -1.920176 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881832D+00
MO Center= 4.1D-01, 7.9D-01, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.608719 3 C s 188 -4.726280 7 C s
155 -4.443799 6 C s 43 4.332053 2 C s
130 4.118878 5 C s 170 3.696015 6 C dxy
83 -3.309313 3 C dxy 40 -2.480300 2 C px
101 -2.479990 4 C s 274 2.230737 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068392D+00
MO Center= 9.2D-01, -1.9D-01, -9.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.947913 6 C dxy 39 -2.189610 2 C s
274 1.990257 13 H s 264 -1.954865 12 H s
35 1.737008 2 C s 199 1.723493 7 C dxy
130 -1.682306 5 C s 254 -1.682198 11 H s
101 -1.630320 4 C s 85 -1.559900 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187954D+00
MO Center= -2.1D+00, 9.3D-02, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.515362 1 O pz 5 -1.220003 1 O pz
13 -1.069489 1 O pz 46 -0.775009 2 C pz
17 0.547766 1 O pz 212 0.387824 8 O pz
72 0.374152 3 C s 75 0.364760 3 C pz
191 0.341368 7 C pz 188 -0.331863 7 C s
Vector 246 Occ=0.000000D+00 E= 5.230697D+00
MO Center= 4.8D-01, 5.7D-01, -5.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.588953 2 C s 159 -5.007113 6 C s
189 2.071714 7 C px 37 -1.921469 2 C py
54 -1.844927 2 C dxy 66 -1.632767 3 C py
190 -1.396496 7 C py 131 -1.368010 5 C px
199 1.280133 7 C dxy 74 1.246641 3 C py
Vector 247 Occ=0.000000D+00 E= 5.256539D+00
MO Center= 9.9D-01, 9.7D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.128753 5 C s 73 -1.661584 3 C px
161 -1.648255 6 C py 65 1.456600 3 C px
131 -1.454958 5 C px 83 -1.394323 3 C dxy
94 1.386357 4 C px 74 1.265769 3 C py
112 -1.270620 4 C dxy 64 1.192881 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314610D+00
MO Center= -8.5D-01, -1.9D+00, 7.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.540855 8 O pz 191 -1.344954 7 C pz
208 -1.230750 8 O pz 46 1.085032 2 C pz
216 -1.058791 8 O pz 220 0.708269 8 O pz
162 0.687939 6 C pz 75 -0.555389 3 C pz
9 -0.431394 1 O pz 187 0.412555 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363241D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.147779 2 C s 114 -3.855820 4 C dyy
159 -3.659166 6 C s 140 3.303640 5 C dxx
254 2.943494 11 H s 83 -2.587934 3 C dxy
85 2.491101 3 C dyy 170 2.484312 6 C dxy
264 -2.315404 12 H s 93 -2.252951 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383621D+00
MO Center= 1.2D+00, 1.3D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.009127 5 C dxx 112 3.819486 4 C dxy
264 3.256153 12 H s 254 -2.953431 11 H s
172 2.840316 6 C dyy 43 2.511687 2 C s
159 -2.440723 6 C s 122 -2.125434 5 C s
114 2.038328 4 C dyy 141 -2.046313 5 C dxy
Vector 251 Occ=0.000000D+00 E= 5.641014D+00
MO Center= -5.0D-01, -1.5D+00, 4.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.851573 7 C s 43 4.073625 2 C s
185 -3.923134 7 C px 189 3.729797 7 C px
159 -3.670867 6 C s 41 3.581825 2 C py
160 3.464837 6 C px 72 -3.366705 3 C s
156 -3.286984 6 C px 155 2.382660 6 C s
Vector 252 Occ=0.000000D+00 E= 5.903994D+00
MO Center= -1.9D+00, 3.1D-01, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.922490 7 C s 186 3.122309 7 C py
40 -2.984885 2 C px 155 -2.758224 6 C s
68 2.687704 3 C s 188 -2.628858 7 C s
39 -2.463250 2 C s 83 -2.387850 3 C dxy
43 2.319505 2 C s 69 2.109628 3 C px
Vector 253 Occ=0.000000D+00 E= 6.270227D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.104021 3 C dxy 72 2.015494 3 C s
188 -1.941839 7 C s 56 -1.860879 2 C dyy
68 -1.861507 3 C s 159 1.821287 6 C s
101 -1.610729 4 C s 7 -1.441756 1 O px
97 1.392871 4 C s 8 1.369475 1 O py
Vector 254 Occ=0.000000D+00 E= 6.534568D+00
MO Center= -7.7D-01, -1.5D+00, 6.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.605777 3 C s 199 -4.509997 7 C dxy
39 4.271876 2 C s 101 4.012417 4 C s
155 3.889799 6 C s 43 -3.721456 2 C s
184 -3.335097 7 C s 40 3.304643 2 C px
170 -2.984648 6 C dxy 126 -2.840605 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037907D+00
MO Center= -1.3D+00, -1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.327773 8 O dxz 22 1.254062 1 O dyz
28 -0.743876 1 O dyz 225 -0.682487 8 O dyz
229 -0.677727 8 O dxz 231 0.344308 8 O dyz
200 0.303101 7 C dxz 242 0.177181 9 H pz
171 0.162985 6 C dxz 13 -0.137280 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069859D+00
MO Center= -1.6D+00, -6.8D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.483584 1 O dyz 223 -0.970533 8 O dxz
28 -0.916639 1 O dyz 225 0.754602 8 O dyz
57 0.561956 2 C dyz 229 0.516692 8 O dxz
20 0.408822 1 O dxz 231 -0.407736 8 O dyz
200 -0.390141 7 C dxz 84 0.308562 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094365D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.856487 1 O dxz 26 -1.188560 1 O dxz
55 -0.569835 2 C dxz 223 0.458724 8 O dxz
22 -0.382286 1 O dyz 225 0.312767 8 O dyz
229 -0.255078 8 O dxz 28 0.253377 1 O dyz
13 -0.241009 1 O pz 86 -0.237082 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143486D+00
MO Center= -7.5D-01, -2.1D+00, 6.7D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.334950 7 C dxy 170 1.879001 6 C dxy
56 1.438647 2 C dyy 130 1.443641 5 C s
68 -1.189628 3 C s 126 -1.169012 5 C s
83 -1.147062 3 C dxy 198 -1.085577 7 C dxx
112 -1.036108 4 C dxy 226 0.946697 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295817D+00
MO Center= -8.6D-01, -1.9D+00, 7.6D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.689364 8 O dyz 231 -1.221811 8 O dyz
223 0.928441 8 O dxz 202 -0.847525 7 C dyz
229 -0.670534 8 O dxz 55 0.548773 2 C dxz
20 -0.540258 1 O dxz 200 -0.493506 7 C dxz
216 -0.476553 8 O pz 26 0.433111 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.397983D+00
MO Center= -1.9D+00, -2.5D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.178566 1 O s 184 -1.733802 7 C s
54 1.644968 2 C dxy 12 1.585534 1 O py
188 1.487865 7 C s 234 -1.369308 9 H s
19 -1.344649 1 O dxy 39 -1.328765 2 C s
101 -1.317162 4 C s 25 1.191053 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507699D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.595333 1 O s 40 2.154347 2 C px
35 -2.054340 2 C s 68 -1.955671 3 C s
11 1.800692 1 O px 53 -1.783859 2 C dxx
244 -1.555204 10 H s 130 1.485237 5 C s
85 1.434792 3 C dyy 64 1.393557 3 C s
Vector 262 Occ=0.000000D+00 E= 7.570947D+00
MO Center= -1.2D+00, -1.3D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.555915 6 C s 54 2.485577 2 C dxy
201 1.565316 7 C dyy 43 -1.373153 2 C s
101 -1.313535 4 C s 155 -1.218483 6 C s
198 -1.206408 7 C dxx 39 1.141910 2 C s
25 1.124050 1 O dxy 19 -1.107325 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634707D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.669290 8 O s 184 3.800300 7 C s
155 -3.417146 6 C s 39 -3.224467 2 C s
10 -3.095302 1 O s 186 3.098172 7 C py
43 -2.478969 2 C s 101 2.423724 4 C s
126 2.137100 5 C s 234 2.041239 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721412D+00
MO Center= -1.6D+00, -8.6D-01, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.833870 8 O s 68 6.084191 3 C s
155 -5.696407 6 C s 39 -5.582184 2 C s
184 4.856307 7 C s 40 -4.570802 2 C px
186 4.301537 7 C py 130 -3.981377 5 C s
10 -3.859369 1 O s 188 3.708616 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777685D+00
MO Center= 8.6D-01, 7.4D-01, -9.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.827890 4 C s 64 3.608491 3 C s
122 3.530574 5 C s 39 2.823606 2 C s
97 2.728885 4 C s 151 2.477509 6 C s
126 2.246111 5 C s 155 2.063951 6 C s
101 1.974169 4 C s 35 1.858908 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883240D+00
MO Center= 4.7D-01, 3.6D-01, -5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.938628 3 C s 39 3.855183 2 C s
151 -3.482637 6 C s 122 -3.299604 5 C s
35 3.228995 2 C s 126 -2.853411 5 C s
68 2.099770 3 C s 155 -1.923860 6 C s
81 -1.703429 3 C dzz 76 -1.689143 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.931913D+00
MO Center= 2.8D-01, -2.0D-01, -3.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.662091 7 C s 93 -3.221470 4 C s
39 3.077577 2 C s 184 2.864101 7 C s
151 2.799241 6 C s 35 2.684236 2 C s
155 2.589564 6 C s 101 2.381381 4 C s
188 2.302352 7 C s 195 -2.087551 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.089973D+00
MO Center= 5.7D-01, 1.5D-01, -6.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.077190 7 C s 188 -5.440603 7 C s
97 5.141558 4 C s 101 -4.576785 4 C s
39 -3.647385 2 C s 180 3.459650 7 C s
93 3.274938 4 C s 43 3.188482 2 C s
155 -3.107292 6 C s 130 3.027406 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134007D+00
MO Center= 4.9D-01, 3.3D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.146311 6 C s 43 -6.021557 2 C s
68 -5.918479 3 C s 39 5.655415 2 C s
130 -5.676456 5 C s 155 -4.773018 6 C s
126 4.468644 5 C s 72 3.676580 3 C s
64 -2.873995 3 C s 45 2.840016 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231290D+00
MO Center= 6.8D-01, 3.3D-01, -7.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.846654 4 C s 126 -6.804070 5 C s
68 -6.757632 3 C s 184 -6.718180 7 C s
155 6.438332 6 C s 39 6.353205 2 C s
130 3.072627 5 C s 101 -2.855816 4 C s
188 -2.762348 7 C s 43 2.600987 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791288D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.813234 1 O s 10 5.396973 1 O s
43 3.859900 2 C s 209 3.684111 8 O s
213 3.054337 8 O s 159 -3.034129 6 C s
18 -2.917202 1 O dxx 23 -2.925867 1 O dzz
21 -2.907618 1 O dyy 14 -2.801084 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808500D+01
MO Center= -1.1D+00, -1.6D+00, 9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.594472 8 O s 209 6.486778 8 O s
39 -4.921103 2 C s 10 -4.442592 1 O s
184 4.287985 7 C s 155 -3.982281 6 C s
68 3.661180 3 C s 6 -3.448830 1 O s
186 3.412127 7 C py 126 3.068184 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478895D+01
MO Center= 7.7D-01, 3.5D-01, -8.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.147257 2 C s 151 2.989928 6 C s
155 2.963873 6 C s 93 2.926904 4 C s
64 2.678076 3 C s 122 2.681150 5 C s
97 2.650404 4 C s 68 2.542746 3 C s
126 2.543330 5 C s 184 2.382494 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594715D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.542418 4 C s 155 -5.053125 6 C s
151 -4.215474 6 C s 93 3.805395 4 C s
101 -3.700211 4 C s 188 -3.433719 7 C s
147 3.123067 6 C s 89 -2.933966 4 C s
159 2.748284 6 C s 64 2.269165 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599947D+01
MO Center= 2.1D-01, 7.8D-01, -3.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.499030 6 C s 68 6.135606 3 C s
184 -5.613238 7 C s 155 4.568446 6 C s
64 4.350177 3 C s 72 -4.074956 3 C s
101 4.082877 4 C s 60 -3.437591 3 C s
97 -3.367396 4 C s 126 -3.300545 5 C s
Vector 276 Occ=0.000000D+00 E= 3.603538D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.370988 5 C s 43 5.850879 2 C s
130 5.628719 5 C s 184 5.421782 7 C s
122 -4.389402 5 C s 188 -4.129236 7 C s
180 3.659805 7 C s 118 3.446402 5 C s
39 -3.091708 2 C s 176 -2.902682 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613768D+01
MO Center= -1.1D-01, 2.8D-01, -6.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.961243 2 C s 130 -6.024271 5 C s
188 5.383611 7 C s 43 -5.348131 2 C s
35 4.421471 2 C s 31 -3.602488 2 C s
155 -3.288620 6 C s 101 3.091521 4 C s
53 -2.864589 2 C dxx 97 -2.855646 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666076D+01
MO Center= 2.4D-01, 2.5D-01, -3.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.167109 2 C s 184 -4.909479 7 C s
68 -4.306114 3 C s 64 -3.165663 3 C s
35 3.130841 2 C s 155 2.935179 6 C s
180 -2.830492 7 C s 151 2.763987 6 C s
97 2.745890 4 C s 93 2.706538 4 C s
Vector 279 Occ=0.000000D+00 E= 6.725146D+01
MO Center= -1.4D+00, -1.1D+00, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.474336 8 O s 209 3.863936 8 O s
6 3.593624 1 O s 10 3.524247 1 O s
205 -3.252367 8 O s 43 3.193674 2 C s
2 -2.863940 1 O s 159 -2.621060 6 C s
14 -2.305986 1 O s 188 2.161175 7 C s
Vector 280 Occ=0.000000D+00 E= 6.812998D+01
MO Center= -1.6D+00, -7.9D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.274037 8 O s 10 6.233364 1 O s
39 5.596488 2 C s 184 -4.341486 7 C s
43 4.050845 2 C s 68 -4.062331 3 C s
155 4.060220 6 C s 6 3.857455 1 O s
186 -3.381780 7 C py 40 3.346542 2 C px
center of mass
--------------
x = -0.06260879 y = -0.07768407 z = -0.02259127
moments of inertia (a.u.)
------------------
603.397941834007 -100.844084660204 64.466629229055
-100.844084660204 728.659258896832 10.947244375567
64.466629229055 10.947244375567 1320.491777282112
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.303699 0.270885 0.270885 -0.238071
1 0 1 0 2.099161 1.029233 1.029233 0.040694
1 0 0 1 -0.032109 0.804196 0.804196 -1.640500
2 2 0 0 -42.714993 -222.105103 -222.105103 401.495212
2 1 1 0 -7.543195 -26.878204 -26.878204 46.213213
2 1 0 1 0.345354 18.043967 18.043967 -35.742580
2 0 2 0 -48.030692 -188.430022 -188.430022 328.829353
2 0 1 1 0.636357 2.876830 2.876830 -5.117304
2 0 0 2 -39.990620 -21.621280 -21.621280 3.251939
Line search:
step= 1.00 grad=-1.8D-05 hess= 5.1D-06 energy= -382.252748 mode=downhill
new step= 1.74 predicted energy= -382.252751
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.20844326 0.24442205 0.17051451
2 C 6.0000 -0.82024358 0.27667923 0.05404887
3 C 6.0000 -0.14231857 1.47846413 0.00129789
4 C 6.0000 1.25557401 1.53729449 -0.12821700
5 C 6.0000 1.94827027 0.33051937 -0.19449967
6 C 6.0000 1.27845341 -0.88617370 -0.13158216
7 C 6.0000 -0.14717905 -1.00674697 0.00203265
8 O 8.0000 -0.76257730 -2.10973569 0.06713345
9 H 1.0000 -2.51041563 1.15639386 0.17057936
10 H 1.0000 -0.71484565 2.40384165 0.06034663
11 H 1.0000 1.76665682 2.48972765 -0.17420129
12 H 1.0000 3.02948179 0.33657542 -0.29944291
13 H 1.0000 1.83180097 -1.81684534 -0.18738084
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.1373690694
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2459427910 0.0517848567 -1.7204669142
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12276E-06
Largest S eigenvalue : 6.81720E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 217.4
Time prior to 1st pass: 217.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527333516 -7.19D+02 3.62D-04 1.18D-04 219.1
d= 0,ls=0.0,diis 2 -382.2527507082 -1.74D-05 4.47D-05 2.74D-06 220.7
d= 0,ls=0.0,diis 3 -382.2527505587 1.49D-07 4.46D-05 5.09D-06 222.3
d= 0,ls=0.0,diis 4 -382.2527509694 -4.11D-07 1.11D-05 5.39D-07 224.0
d= 0,ls=0.0,diis 5 -382.2527510147 -4.53D-08 2.19D-06 7.64D-08 225.6
Total DFT energy = -382.252751014750
One electron energy = -1198.405097705781
Coulomb energy = 530.885389510485
Exchange-Corr. energy = -51.870411888890
Nuclear repulsion energy = 337.137369069436
Numeric. integr. density = 57.999996182568
Total iterative time = 8.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899657D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463274 1 O s
10 0.038651 1 O s 43 0.030165 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887398D+01
MO Center= -7.6D-01, -2.1D+00, 6.7D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463342 8 O s
213 0.045727 8 O s 39 -0.025852 2 C s
155 -0.025131 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005314D+01
MO Center= -8.2D-01, 2.8D-01, 5.4D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565170 2 C s 31 0.452667 2 C s
39 0.059265 2 C s 35 0.033863 2 C s
188 0.028771 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004253D+01
MO Center= -1.5D-01, -1.0D+00, 2.1D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565184 7 C s 176 0.452856 7 C s
184 0.050922 7 C s 180 0.034716 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001404D+01
MO Center= -1.4D-01, 1.5D+00, 1.2D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565039 3 C s 60 0.452626 3 C s
159 -0.045575 6 C s 68 0.042300 3 C s
64 0.038553 3 C s 155 0.027395 6 C s
101 0.026817 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000831D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564633 5 C s 118 0.452367 5 C s
126 0.047076 5 C s 130 -0.043889 5 C s
43 -0.042326 2 C s 122 0.036736 5 C s
188 0.030483 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000148D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564572 4 C s 89 0.452287 4 C s
97 0.044003 4 C s 93 0.038015 4 C s
188 -0.035052 7 C s 101 -0.033267 4 C s
Vector 8 Occ=2.000000D+00 E=-9.986949D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565109 6 C s 147 0.452770 6 C s
155 0.044491 6 C s 151 0.036788 6 C s
159 -0.025303 6 C s
Vector 9 Occ=2.000000D+00 E=-8.942561D-01
MO Center= -2.0D+00, 3.8D-01, 1.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508242 1 O s 10 0.350069 1 O s
2 -0.172164 1 O s 35 0.129310 2 C s
39 0.123587 2 C s 1 -0.111609 1 O s
233 0.093559 9 H s 40 0.070071 2 C px
68 -0.067733 3 C s 36 -0.066449 2 C px
Vector 10 Occ=2.000000D+00 E=-7.916714D-01
MO Center= -5.7D-01, -1.7D+00, 4.6D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459598 8 O s 213 0.358275 8 O s
180 0.208331 7 C s 184 0.168337 7 C s
205 -0.159292 8 O s 204 -0.103286 8 O s
176 -0.097345 7 C s 39 -0.092680 2 C s
211 0.091019 8 O py 151 0.084336 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677624D-01
MO Center= 6.9D-01, 6.0D-01, -7.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248470 4 C s 64 0.245099 3 C s
122 0.238575 5 C s 151 0.169051 6 C s
35 0.157014 2 C s 209 -0.107352 8 O s
97 0.097149 4 C s 213 -0.097263 8 O s
89 -0.093848 4 C s 60 -0.089918 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705275D-01
MO Center= 6.0D-01, 4.0D-01, -7.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268520 3 C s 122 -0.263622 5 C s
151 -0.238514 6 C s 35 0.210729 2 C s
155 -0.108713 6 C s 68 0.107464 3 C s
6 -0.101606 1 O s 60 -0.101912 3 C s
118 0.097264 5 C s 126 -0.096006 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433643D-01
MO Center= 3.7D-01, 2.8D-01, -5.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272336 4 C s 35 -0.218928 2 C s
180 -0.219063 7 C s 151 -0.180295 6 C s
209 0.161175 8 O s 213 0.145150 8 O s
39 -0.110413 2 C s 155 -0.109971 6 C s
89 -0.100823 4 C s 182 -0.097154 7 C py
Vector 14 Occ=2.000000D+00 E=-4.536006D-01
MO Center= -3.1D-01, 3.1D-01, 6.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.209285 2 C s 151 0.194734 6 C s
64 0.188465 3 C s 68 0.157162 3 C s
35 -0.154836 2 C s 189 0.154709 7 C px
188 0.148787 7 C s 7 -0.138360 1 O px
159 -0.134969 6 C s 8 0.129970 1 O py
Vector 15 Occ=2.000000D+00 E=-4.159808D-01
MO Center= 5.4D-01, 3.5D-01, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226517 7 C s 93 0.201467 4 C s
122 -0.195190 5 C s 65 0.124993 3 C px
152 -0.124076 6 C px 37 -0.121657 2 C py
209 -0.121854 8 O s 213 -0.104650 8 O s
264 -0.104492 12 H s 35 -0.103077 2 C s
Vector 16 Occ=2.000000D+00 E=-3.714309D-01
MO Center= -2.3D-01, 4.8D-01, -8.7D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161198 1 O px 36 -0.149916 2 C px
151 0.146609 6 C s 8 -0.145012 1 O py
66 0.131789 3 C py 130 0.132401 5 C s
234 -0.125065 9 H s 11 0.118698 1 O px
95 0.115766 4 C py 274 0.112963 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204559D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157690 4 C px 123 0.149683 5 C px
180 0.138435 7 C s 65 -0.135096 3 C px
254 0.129496 11 H s 188 0.122786 7 C s
8 0.119080 1 O py 264 0.118661 12 H s
90 0.113123 4 C px 119 0.108023 5 C px
Vector 18 Occ=2.000000D+00 E=-3.005728D-01
MO Center= 7.2D-03, 3.5D-01, -1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.161033 2 C py 66 -0.146875 3 C py
7 0.144616 1 O px 181 0.115591 7 C px
11 0.115001 1 O px 180 -0.113435 7 C s
33 0.111842 2 C py 93 0.111994 4 C s
244 -0.106429 10 H s 62 -0.104338 3 C py
Vector 19 Occ=2.000000D+00 E=-2.638629D-01
MO Center= 5.3D-01, 3.7D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.149023 6 C px 66 0.145304 3 C py
244 0.140568 10 H s 35 -0.131488 2 C s
95 -0.122682 4 C py 274 -0.115295 13 H s
130 0.113125 5 C s 243 0.110616 10 H s
36 -0.106938 2 C px 180 0.107462 7 C s
Vector 20 Occ=2.000000D+00 E=-2.454719D-01
MO Center= -9.9D-01, 1.4D-01, 8.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.262258 1 O pz 13 0.226535 1 O pz
38 0.189286 2 C pz 5 0.179303 1 O pz
183 0.124973 7 C pz 34 0.122246 2 C pz
67 0.105794 3 C pz 42 0.104627 2 C pz
179 0.079756 7 C pz 212 0.077927 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.432685D-01
MO Center= 3.4D-01, 2.1D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.162148 1 O py 153 0.161307 6 C py
10 -0.154928 1 O s 124 -0.133786 5 C py
123 -0.119601 5 C px 12 0.116397 1 O py
159 0.116722 6 C s 6 -0.115178 1 O s
4 0.114006 1 O py 95 0.113721 4 C py
Vector 22 Occ=2.000000D+00 E=-2.214638D-01
MO Center= -8.2D-01, -6.1D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271982 4 C s 188 -0.267372 7 C s
43 0.252235 2 C s 211 -0.207198 8 O py
213 0.195701 8 O s 8 -0.178857 1 O py
209 0.150833 8 O s 215 -0.150454 8 O py
10 0.145602 1 O s 207 -0.145765 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960687D-01
MO Center= 8.0D-01, -3.7D-02, -8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152640 4 C px 181 0.148319 7 C px
123 0.145278 5 C px 65 0.140947 3 C px
152 -0.131536 6 C px 156 -0.122663 6 C px
264 0.120415 12 H s 7 0.118164 1 O px
211 -0.113884 8 O py 274 -0.112200 13 H s
Vector 24 Occ=2.000000D+00 E=-1.814799D-01
MO Center= -6.0D-02, -4.3D-01, 3.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.165899 7 C py 211 -0.165008 8 O py
37 -0.149078 2 C py 213 0.141791 8 O s
124 0.131672 5 C py 210 -0.131383 8 O px
153 -0.129787 6 C py 207 -0.117877 8 O py
215 -0.117835 8 O py 178 0.115390 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793506D-01
MO Center= -3.7D-01, -1.3D-01, 2.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267966 1 O pz 13 0.242120 1 O pz
5 0.183948 1 O pz 183 -0.141607 7 C pz
125 -0.140223 5 C pz 154 -0.138418 6 C pz
212 -0.126283 8 O pz 96 -0.111274 4 C pz
216 -0.107378 8 O pz 158 -0.102171 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.435504D-01
MO Center= 2.0D-01, -2.8D-01, -2.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241796 8 O pz 216 0.213782 8 O pz
96 -0.184500 4 C pz 183 0.170501 7 C pz
208 0.166187 8 O pz 67 -0.144953 3 C pz
100 -0.139088 4 C pz 125 -0.128110 5 C pz
92 -0.121958 4 C pz 71 -0.114912 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.367714D-02
MO Center= 3.8D-01, 3.6D-01, -5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219407 3 C pz 71 0.197052 3 C pz
125 -0.193524 5 C pz 154 -0.185698 6 C pz
129 -0.173482 5 C pz 9 -0.164504 1 O pz
13 -0.159093 1 O pz 158 -0.156389 6 C pz
63 0.146378 3 C pz 38 0.140107 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.385654D-02
MO Center= -5.7D-01, -1.8D+00, 4.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.993623 2 C s 159 -0.915741 6 C s
189 0.458524 7 C px 210 0.343802 8 O px
214 0.334495 8 O px 190 -0.278328 7 C py
160 0.255981 6 C px 72 -0.240031 3 C s
206 0.240545 8 O px 130 0.218617 5 C s
Vector 29 Occ=2.000000D+00 E=-6.414890D-03
MO Center= 8.4D-02, -3.8D-01, -2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248245 8 O pz 216 0.237474 8 O pz
100 0.203650 4 C pz 42 -0.197663 2 C pz
96 0.192815 4 C pz 38 -0.177645 2 C pz
158 -0.174586 6 C pz 208 0.171128 8 O pz
154 -0.164401 6 C pz 162 -0.147531 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.475593D-02
MO Center= -7.8D-01, 3.3D+00, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.827343 2 C s 246 -3.568322 10 H s
130 3.250559 5 C s 256 -2.449454 11 H s
159 -2.374824 6 C s 74 2.044254 3 C py
101 1.890994 4 C s 73 -1.595806 3 C px
72 1.465169 3 C s 188 -1.394517 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050460D-01
MO Center= 1.8D+00, 1.8D+00, -2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.973273 7 C s 159 5.502471 6 C s
130 4.338449 5 C s 160 -3.983458 6 C px
266 -3.857875 12 H s 189 -3.672638 7 C px
256 -3.662811 11 H s 72 3.044730 3 C s
43 -2.934908 2 C s 131 2.931986 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189307D-01
MO Center= 2.0D+00, 9.7D-01, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.960979 7 C s 43 -7.636738 2 C s
256 5.875978 11 H s 101 5.758473 4 C s
102 -5.584235 4 C px 131 5.345505 5 C px
266 -5.359299 12 H s 130 -4.374442 5 C s
103 -4.202448 4 C py 72 -4.054635 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350606D-01
MO Center= 1.1D+00, -5.8D-02, -1.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.266600 2 C s 159 -10.368423 6 C s
130 9.791570 5 C s 276 -7.726898 13 H s
246 -7.213716 10 H s 161 -6.634048 6 C py
131 -6.122466 5 C px 44 5.995762 2 C px
45 -5.825644 2 C py 73 -5.534992 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493615D-01
MO Center= 9.8D-01, 7.4D-01, -1.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.202792 5 C s 72 7.629587 3 C s
266 -7.028067 12 H s 256 6.969955 11 H s
43 -6.731797 2 C s 103 -6.521233 4 C py
131 6.549539 5 C px 246 -6.085887 10 H s
276 5.787626 13 H s 160 -4.006242 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572502D-01
MO Center= 2.6D-01, 5.3D-01, -4.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.303723 3 C pz 46 -0.755887 2 C pz
162 0.721256 6 C pz 133 -0.524469 5 C pz
104 -0.464664 4 C pz 42 -0.367622 2 C pz
72 0.309227 3 C s 246 -0.279321 10 H s
256 0.261411 11 H s 158 0.253712 6 C pz
Vector 36 Occ=0.000000D+00 E= 1.782854D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.002913 4 C pz 133 -1.581572 5 C pz
75 -0.952070 3 C pz 162 0.451908 6 C pz
187 0.302205 7 C pz 129 -0.246166 5 C pz
100 0.195799 4 C pz 183 0.193091 7 C pz
46 0.188483 2 C pz 125 -0.183850 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852267D-01
MO Center= -6.5D-01, -3.7D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.013801 6 C s 101 -8.111902 4 C s
130 -7.496866 5 C s 44 -5.591960 2 C px
73 5.489225 3 C px 188 4.365959 7 C s
45 3.964001 2 C py 161 3.824957 6 C py
246 3.509695 10 H s 72 3.222106 3 C s
Vector 38 Occ=0.000000D+00 E= 1.889250D-01
MO Center= 1.4D+00, 1.2D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.160985 5 C s 188 -0.907907 7 C s
133 0.875156 5 C pz 75 0.648600 3 C pz
44 0.587429 2 C px 159 -0.539533 6 C s
72 -0.390256 3 C s 46 -0.379682 2 C pz
161 -0.375236 6 C py 73 -0.322405 3 C px
Vector 39 Occ=0.000000D+00 E= 2.006067D-01
MO Center= -1.6D+00, 5.5D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.208123 4 C s 188 28.748363 7 C s
43 -17.383101 2 C s 159 -15.144841 6 C s
73 -12.684359 3 C px 72 -10.499355 3 C s
130 -10.544699 5 C s 189 9.469974 7 C px
102 -9.113172 4 C px 44 -6.828912 2 C px
Vector 40 Occ=0.000000D+00 E= 2.117944D-01
MO Center= 5.7D-02, 4.4D-01, 3.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.886393 2 C s 130 15.770214 5 C s
188 -15.487605 7 C s 101 -10.888629 4 C s
131 -7.462880 5 C px 44 6.173453 2 C px
103 5.967602 4 C py 190 -5.410197 7 C py
102 4.989113 4 C px 159 -4.405131 6 C s
Vector 41 Occ=0.000000D+00 E= 2.127164D-01
MO Center= 6.2D-01, 4.3D-01, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.343941 2 C s 188 -1.683101 7 C s
101 -1.664672 4 C s 75 1.546307 3 C pz
130 1.502293 5 C s 131 -1.263161 5 C px
162 -0.912475 6 C pz 190 -0.899635 7 C py
103 0.872962 4 C py 102 0.864608 4 C px
Vector 42 Occ=0.000000D+00 E= 2.193261D-01
MO Center= 2.3D+00, 1.7D+00, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.037391 7 C s 159 -11.367401 6 C s
72 -10.280587 3 C s 160 9.109156 6 C px
189 7.357114 7 C px 102 -7.237921 4 C px
130 -7.016051 5 C s 256 6.475484 11 H s
266 5.693658 12 H s 132 5.521260 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219904D-01
MO Center= 4.2D-01, 2.9D+00, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.570681 5 C s 43 21.303951 2 C s
188 -21.042529 7 C s 159 -9.729432 6 C s
131 -8.651669 5 C px 103 7.428886 4 C py
246 -6.911111 10 H s 74 6.017068 3 C py
44 5.721019 2 C px 45 -5.425684 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295864D-01
MO Center= -3.8D-02, -6.8D-02, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.239331 2 C pz 43 -0.874477 2 C s
104 -0.858657 4 C pz 159 0.652011 6 C s
162 0.543932 6 C pz 191 0.526577 7 C pz
101 0.471283 4 C s 160 -0.453361 6 C px
72 0.423695 3 C s 132 -0.364439 5 C py
Vector 45 Occ=0.000000D+00 E= 2.364559D-01
MO Center= 1.5D+00, 7.2D-03, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.704973 2 C s 159 -18.047785 6 C s
131 -12.431684 5 C px 130 11.594651 5 C s
101 -9.538647 4 C s 188 -9.085928 7 C s
266 8.414153 12 H s 189 7.283245 7 C px
44 6.813622 2 C px 72 -6.767967 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417229D-01
MO Center= 1.2D+00, -8.2D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.543485 5 C s 72 26.394374 3 C s
159 24.423024 6 C s 73 18.402769 3 C px
102 15.254058 4 C px 101 -15.064701 4 C s
160 -12.760721 6 C px 43 -11.485743 2 C s
45 11.370872 2 C py 44 -10.203447 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555125D-01
MO Center= 8.3D-01, -5.1D-02, -9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.883716 4 C pz 133 -2.706006 5 C pz
191 2.418277 7 C pz 46 -1.429635 2 C pz
75 -1.015815 3 C pz 159 0.716738 6 C s
103 0.660235 4 C py 74 -0.645645 3 C py
101 -0.588120 4 C s 246 0.555967 10 H s
Vector 48 Occ=0.000000D+00 E= 2.594837D-01
MO Center= 6.9D-01, 1.1D+00, -9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.961050 3 C s 43 13.437516 2 C s
74 13.178584 3 C py 103 -13.088121 4 C py
101 -11.516108 4 C s 130 -11.024079 5 C s
246 -6.997171 10 H s 256 6.257494 11 H s
102 6.192646 4 C px 161 -5.776655 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603357D-01
MO Center= 5.6D-01, -3.7D-01, -3.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.096719 2 C s 72 -19.987421 3 C s
189 17.136629 7 C px 101 -16.312664 4 C s
130 15.680072 5 C s 132 15.238909 5 C py
102 -14.087693 4 C px 159 -12.759802 6 C s
160 10.276189 6 C px 190 -6.859537 7 C py
Vector 50 Occ=0.000000D+00 E= 2.636237D-01
MO Center= 9.7D-02, 2.6D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.788543 3 C pz 46 3.644009 2 C pz
104 1.919919 4 C pz 162 -1.648764 6 C pz
43 1.384982 2 C s 72 -1.235213 3 C s
132 0.995480 5 C py 189 0.999469 7 C px
102 -0.884910 4 C px 130 0.809041 5 C s
Vector 51 Occ=0.000000D+00 E= 2.706160D-01
MO Center= 1.3D+00, 5.1D-02, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.159087 2 C s 160 9.963802 6 C px
131 -8.216425 5 C px 276 -7.956356 13 H s
266 7.149435 12 H s 159 -6.568650 6 C s
103 6.295970 4 C py 44 5.356908 2 C px
161 -5.141264 6 C py 256 -5.010803 11 H s
Vector 52 Occ=0.000000D+00 E= 2.751892D-01
MO Center= 4.8D-01, 4.0D-01, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.121567 4 C s 159 -13.743296 6 C s
130 -12.155622 5 C s 103 -10.236090 4 C py
72 9.938300 3 C s 43 -9.048155 2 C s
132 -7.471912 5 C py 131 6.247374 5 C px
188 5.741335 7 C s 256 5.740825 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811418D-01
MO Center= 4.6D-01, -5.0D-01, 8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -7.941751 7 C pz 46 7.349004 2 C pz
162 6.721491 6 C pz 133 -5.681667 5 C pz
75 -5.644777 3 C pz 104 5.275754 4 C pz
130 3.306931 5 C s 72 -2.265790 3 C s
131 -1.877277 5 C px 161 -1.708667 6 C py
Vector 54 Occ=0.000000D+00 E= 2.845873D-01
MO Center= 2.8D-01, 1.9D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.599466 5 C s 72 -18.098610 3 C s
102 -9.167519 4 C px 188 -8.936626 7 C s
159 8.737257 6 C s 161 -8.586024 6 C py
103 7.934651 4 C py 131 -7.905525 5 C px
132 7.615764 5 C py 43 -7.396625 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055423D-01
MO Center= 6.1D-01, -2.7D-01, -6.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.101039 6 C s 43 62.219558 2 C s
72 36.235070 3 C s 130 -32.753246 5 C s
102 29.961863 4 C px 189 27.690152 7 C px
132 -25.144733 5 C py 73 16.083649 3 C px
190 -15.587560 7 C py 103 -14.884425 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154330D-01
MO Center= 1.2D+00, -6.6D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.937928 4 C s 188 -49.308723 7 C s
159 -45.331919 6 C s 132 -42.420093 5 C py
130 40.420454 5 C s 160 -37.466369 6 C px
43 -30.808416 2 C s 161 -27.435656 6 C py
73 -15.241707 3 C px 45 -13.791434 2 C py
Vector 57 Occ=0.000000D+00 E= 3.266581D-01
MO Center= 1.0D-01, 1.9D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.797748 4 C s 130 -44.146263 5 C s
188 39.018321 7 C s 43 -26.125455 2 C s
159 -25.699083 6 C s 103 -14.979128 4 C py
72 12.387470 3 C s 132 -9.756931 5 C py
131 9.519723 5 C px 189 8.255552 7 C px
Vector 58 Occ=0.000000D+00 E= 3.384649D-01
MO Center= 1.6D-01, 3.1D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.602305 7 C s 72 -49.908594 3 C s
160 35.222881 6 C px 132 29.791787 5 C py
159 -29.790627 6 C s 102 -28.263941 4 C px
189 27.259033 7 C px 101 19.012082 4 C s
73 -16.942037 3 C px 161 13.339686 6 C py
Vector 59 Occ=0.000000D+00 E= 3.457521D-01
MO Center= 1.1D-01, 4.1D-01, 4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.996084 5 C s 43 43.058013 2 C s
159 -32.934445 6 C s 72 -29.929640 3 C s
188 -27.513224 7 C s 73 -21.613208 3 C px
44 19.581146 2 C px 45 -17.465977 2 C py
131 -11.618433 5 C px 103 11.415666 4 C py
Vector 60 Occ=0.000000D+00 E= 3.498842D-01
MO Center= 4.6D-01, -8.6D-03, -8.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.080624 5 C s 188 -3.916861 7 C s
43 2.900818 2 C s 133 -2.247693 5 C pz
104 2.129320 4 C pz 162 1.938252 6 C pz
159 -1.911420 6 C s 44 1.699456 2 C px
75 -1.703866 3 C pz 161 -1.150216 6 C py
Vector 61 Occ=0.000000D+00 E= 3.625505D-01
MO Center= -4.0D-01, 8.5D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.463260 7 C s 43 50.618425 2 C s
101 -38.783221 4 C s 72 21.429448 3 C s
130 18.655347 5 C s 102 17.470295 4 C px
73 15.188255 3 C px 44 14.270517 2 C px
159 -13.234603 6 C s 132 -11.284550 5 C py
Vector 62 Occ=0.000000D+00 E= 3.810423D-01
MO Center= -1.7D+00, -1.2D-01, 5.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.761251 2 C pz 17 -2.200811 1 O pz
72 1.807341 3 C s 75 -1.744197 3 C pz
132 -1.311011 5 C py 191 -1.240845 7 C pz
160 -1.051213 6 C px 188 -1.015931 7 C s
101 0.901729 4 C s 102 0.857119 4 C px
Vector 63 Occ=0.000000D+00 E= 3.947318D-01
MO Center= -8.3D-02, 5.2D-01, 7.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.428673 7 C s 72 34.706442 3 C s
73 21.930141 3 C px 102 18.840425 4 C px
132 -17.817879 5 C py 160 -16.968847 6 C px
101 -15.705829 4 C s 43 14.233529 2 C s
161 -9.820709 6 C py 189 -8.440293 7 C px
Vector 64 Occ=0.000000D+00 E= 4.130453D-01
MO Center= 3.5D-01, 1.0D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.206098 7 C s 72 -28.325034 3 C s
43 -25.711402 2 C s 132 25.436108 5 C py
102 -22.703350 4 C px 159 20.078836 6 C s
160 19.139760 6 C px 130 -14.440030 5 C s
74 -11.015260 3 C py 44 -6.472047 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160726D-01
MO Center= 9.6D-01, 1.1D+00, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.875864 4 C s 102 -13.661711 4 C px
159 -13.340735 6 C s 73 -12.831442 3 C px
43 -12.091718 2 C s 131 10.845620 5 C px
72 -10.705398 3 C s 130 9.965491 5 C s
188 9.275287 7 C s 256 8.411504 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225920D-01
MO Center= -3.1D-01, 1.4D+00, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.455440 5 C s 103 20.134567 4 C py
188 -18.252756 7 C s 74 -16.934013 3 C py
72 -14.993124 3 C s 159 14.311913 6 C s
189 -10.774798 7 C px 256 -9.127743 11 H s
160 -9.018152 6 C px 43 -8.823566 2 C s
Vector 67 Occ=0.000000D+00 E= 4.357639D-01
MO Center= 6.4D-01, 2.2D-01, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.424699 5 C s 43 25.784759 2 C s
72 -23.955209 3 C s 159 -21.234577 6 C s
73 -16.942147 3 C px 131 -15.579477 5 C px
45 -11.997676 2 C py 188 -11.813799 7 C s
102 -9.192081 4 C px 44 8.984311 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440302D-01
MO Center= 9.8D-01, -4.5D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.624965 5 C s 188 -13.863094 7 C s
43 12.669914 2 C s 159 -11.817858 6 C s
161 -11.717760 6 C py 131 -11.450100 5 C px
276 -8.192367 13 H s 45 -6.356642 2 C py
44 6.120900 2 C px 266 5.792936 12 H s
Vector 69 Occ=0.000000D+00 E= 4.542925D-01
MO Center= -1.3D-01, -1.6D+00, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.704197 5 C s 72 -20.272318 3 C s
43 17.821143 2 C s 101 -15.860118 4 C s
132 13.124517 5 C py 102 -11.640973 4 C px
188 -11.529629 7 C s 44 10.350871 2 C px
131 -9.980892 5 C px 160 9.844954 6 C px
Vector 70 Occ=0.000000D+00 E= 4.812309D-01
MO Center= -1.5D+00, -5.5D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.205933 1 O s 43 -5.580855 2 C s
130 -5.246589 5 C s 235 -4.491643 9 H s
132 -4.022669 5 C py 72 3.979163 3 C s
102 3.309548 4 C px 191 3.221270 7 C pz
103 -2.959170 4 C py 46 -2.925843 2 C pz
Vector 71 Occ=0.000000D+00 E= 4.815081D-01
MO Center= -1.1D+00, -1.5D+00, 8.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 6.467939 7 C pz 46 -5.503154 2 C pz
14 -4.693994 1 O s 130 3.905285 5 C s
162 -2.839530 6 C pz 220 -2.712136 8 O pz
75 2.670186 3 C pz 188 -2.160067 7 C s
190 2.000108 7 C py 161 -1.687519 6 C py
Vector 72 Occ=0.000000D+00 E= 4.908668D-01
MO Center= -1.3D+00, -5.6D-01, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.039557 2 C s 101 -28.624568 4 C s
160 25.550645 6 C px 132 20.149297 5 C py
189 17.733750 7 C px 72 -16.336797 3 C s
188 16.293870 7 C s 190 -12.841788 7 C py
159 -10.786549 6 C s 14 -9.083664 1 O s
Vector 73 Occ=0.000000D+00 E= 4.969561D-01
MO Center= 2.8D-03, -9.1D-01, 2.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.004072 4 C s 159 -39.654492 6 C s
103 -18.304133 4 C py 130 -15.823347 5 C s
188 14.218255 7 C s 189 14.250483 7 C px
45 -13.532997 2 C py 132 -13.109557 5 C py
161 -9.096159 6 C py 43 -7.882661 2 C s
Vector 74 Occ=0.000000D+00 E= 5.062531D-01
MO Center= 4.6D-01, 1.8D-01, -6.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.060843 2 C s 101 -27.676315 4 C s
188 -24.660220 7 C s 130 22.799825 5 C s
131 -13.232686 5 C px 103 9.509175 4 C py
190 -6.743186 7 C py 102 6.465069 4 C px
44 6.243829 2 C px 266 5.565487 12 H s
Vector 75 Occ=0.000000D+00 E= 5.234194D-01
MO Center= 2.2D-02, -4.2D-03, -1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.577257 5 C s 188 -13.584496 7 C s
161 -13.270983 6 C py 189 -9.702059 7 C px
44 9.558482 2 C px 73 -7.798287 3 C px
101 6.461883 4 C s 45 -5.392272 2 C py
190 5.036738 7 C py 276 -4.869264 13 H s
Vector 76 Occ=0.000000D+00 E= 5.450578D-01
MO Center= 2.8D-01, -2.1D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.666588 7 C s 159 -19.966933 6 C s
101 19.630817 4 C s 189 12.669653 7 C px
73 -10.036451 3 C px 72 -9.617543 3 C s
45 -7.911300 2 C py 160 7.602464 6 C px
217 -5.500585 8 O s 102 -4.914380 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595856D-01
MO Center= 3.9D-01, 2.0D-01, -4.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.958466 7 C s 43 -30.307642 2 C s
130 -29.441917 5 C s 159 13.690358 6 C s
101 11.322940 4 C s 132 10.953977 5 C py
161 10.789501 6 C py 44 -9.916029 2 C px
72 -9.618004 3 C s 102 -9.323043 4 C px
Vector 78 Occ=0.000000D+00 E= 5.702854D-01
MO Center= -1.8D-01, -7.6D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.961494 2 C s 159 -34.404904 6 C s
188 -14.654110 7 C s 189 14.141141 7 C px
190 -10.160178 7 C py 130 8.901336 5 C s
45 -7.438129 2 C py 132 -6.578366 5 C py
102 5.954834 4 C px 126 5.629305 5 C s
Vector 79 Occ=0.000000D+00 E= 5.960355D-01
MO Center= -1.9D-01, -2.3D-01, -3.0D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.015737 3 C s 14 -5.913702 1 O s
131 4.859829 5 C px 217 4.758124 8 O s
103 -4.404640 4 C py 39 4.299551 2 C s
74 4.274776 3 C py 44 -4.168905 2 C px
43 3.955215 2 C s 73 3.201460 3 C px
Vector 80 Occ=0.000000D+00 E= 6.008069D-01
MO Center= 6.2D-01, 2.4D-01, -7.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.153384 4 C s 43 -12.756397 2 C s
155 7.607053 6 C s 188 7.525218 7 C s
130 -7.319957 5 C s 184 6.070986 7 C s
68 -6.005167 3 C s 159 -5.344848 6 C s
217 -4.966149 8 O s 72 3.762831 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141267D-01
MO Center= 3.4D-01, 3.0D-01, -5.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.180736 2 C s 72 -8.488956 3 C s
189 7.866156 7 C px 184 7.811883 7 C s
14 -7.718310 1 O s 68 7.392481 3 C s
159 -6.458439 6 C s 160 6.176205 6 C px
39 5.996154 2 C s 130 5.834299 5 C s
Vector 82 Occ=0.000000D+00 E= 6.342978D-01
MO Center= 8.1D-01, 6.8D-01, -8.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.563918 2 C s 159 -7.724664 6 C s
160 7.060746 6 C px 101 -6.627446 4 C s
130 -5.688026 5 C s 189 5.513634 7 C px
131 -4.744166 5 C px 72 4.563187 3 C s
190 -4.291086 7 C py 74 4.089923 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418037D-01
MO Center= 9.8D-01, 8.1D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.543159 5 C s 188 -1.171985 7 C s
39 -1.050949 2 C s 43 0.959724 2 C s
46 -0.954618 2 C pz 68 0.854827 3 C s
97 -0.823788 4 C s 75 0.688924 3 C pz
126 0.690975 5 C s 101 -0.608424 4 C s
Vector 84 Occ=0.000000D+00 E= 6.553001D-01
MO Center= -6.5D-02, 6.4D-01, 2.5D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.225327 3 C s 159 14.272643 6 C s
101 -14.046320 4 C s 188 -13.256698 7 C s
73 8.289558 3 C px 102 7.698467 4 C px
160 -7.616635 6 C px 97 7.224629 4 C s
189 -7.079830 7 C px 68 -6.590121 3 C s
Vector 85 Occ=0.000000D+00 E= 6.751481D-01
MO Center= 3.0D-01, 5.8D-01, -4.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.312874 6 C s 101 -11.167406 4 C s
126 11.008828 5 C s 97 -9.611515 4 C s
73 8.260830 3 C px 68 7.504132 3 C s
155 -6.589094 6 C s 103 5.806343 4 C py
130 -5.194182 5 C s 102 4.846653 4 C px
Vector 86 Occ=0.000000D+00 E= 6.806268D-01
MO Center= 8.4D-02, 1.0D+00, -1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.128378 2 C s 71 0.919554 3 C pz
159 -0.742074 6 C s 75 -0.641509 3 C pz
39 -0.609719 2 C s 130 0.608543 5 C s
68 0.602162 3 C s 42 0.580943 2 C pz
67 -0.583320 3 C pz 100 0.548888 4 C pz
Vector 87 Occ=0.000000D+00 E= 6.955419D-01
MO Center= 1.3D+00, 2.7D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.215039 2 C s 159 -3.003836 6 C s
189 1.880211 7 C px 101 -1.584736 4 C s
160 1.198178 6 C px 190 -1.179703 7 C py
75 1.109942 3 C pz 46 -1.065509 2 C pz
126 -1.063989 5 C s 129 1.023419 5 C pz
Vector 88 Occ=0.000000D+00 E= 6.977134D-01
MO Center= -2.1D-01, 2.2D-01, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.078987 2 C s 159 -16.978803 6 C s
101 -14.396662 4 C s 189 12.968252 7 C px
130 -11.526291 5 C s 160 10.216790 6 C px
190 -8.257266 7 C py 73 7.914310 3 C px
161 7.685879 6 C py 126 -7.563762 5 C s
Vector 89 Occ=0.000000D+00 E= 7.223998D-01
MO Center= 6.7D-01, 2.1D-01, -7.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.410621 6 C s 100 1.203309 4 C pz
101 -1.181783 4 C s 132 1.152863 5 C py
72 -1.050920 3 C s 162 0.865248 6 C pz
102 -0.826730 4 C px 188 0.814397 7 C s
160 0.770930 6 C px 155 -0.763823 6 C s
Vector 90 Occ=0.000000D+00 E= 7.306696D-01
MO Center= 1.4D-01, 8.1D-01, -3.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.431896 3 C s 132 -17.086317 5 C py
102 14.321665 4 C px 188 -14.179328 7 C s
159 -13.380122 6 C s 160 -10.938771 6 C px
130 -8.699423 5 C s 103 -8.295910 4 C py
101 7.440674 4 C s 74 7.224044 3 C py
Vector 91 Occ=0.000000D+00 E= 7.335184D-01
MO Center= 2.3D-01, 3.7D-01, -8.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.892438 6 C s 101 -16.567269 4 C s
130 -15.722387 5 C s 43 -14.678372 2 C s
72 13.969555 3 C s 45 11.402031 2 C py
73 11.239972 3 C px 68 -10.830999 3 C s
155 -10.329172 6 C s 189 -9.188273 7 C px
Vector 92 Occ=0.000000D+00 E= 7.525350D-01
MO Center= 3.3D-01, 3.1D-01, -4.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.057862 7 C s 130 -29.362913 5 C s
43 -27.333189 2 C s 101 23.592967 4 C s
39 12.780043 2 C s 44 -10.596791 2 C px
103 -8.963860 4 C py 131 8.448897 5 C px
126 8.082301 5 C s 155 -7.186172 6 C s
Vector 93 Occ=0.000000D+00 E= 7.604196D-01
MO Center= -4.8D-01, 3.6D-01, 5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.043975 7 C s 130 -9.357213 5 C s
101 5.836745 4 C s 43 -5.527307 2 C s
189 3.101784 7 C px 103 -2.940148 4 C py
44 -2.915799 2 C px 97 -2.574909 4 C s
39 2.561765 2 C s 131 2.552139 5 C px
Vector 94 Occ=0.000000D+00 E= 7.734366D-01
MO Center= 2.3D-01, 3.4D-01, -1.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.869757 7 C s 130 -1.573159 5 C s
42 1.422272 2 C pz 158 -1.215304 6 C pz
162 1.160431 6 C pz 71 -1.099621 3 C pz
133 -0.942973 5 C pz 43 -0.918432 2 C s
159 0.672741 6 C s 132 0.656609 5 C py
Vector 95 Occ=0.000000D+00 E= 7.772151D-01
MO Center= 1.1D+00, 4.2D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.159299 5 C pz 104 2.097199 4 C pz
162 1.632037 6 C pz 129 1.622482 5 C pz
130 1.581744 5 C s 75 -1.514336 3 C pz
100 -1.449924 4 C pz 188 -1.267158 7 C s
71 0.973289 3 C pz 158 -0.882720 6 C pz
Vector 96 Occ=0.000000D+00 E= 7.836466D-01
MO Center= 1.2D+00, 2.9D-01, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.487731 5 C s 188 -20.516335 7 C s
159 14.533467 6 C s 97 12.812317 4 C s
189 -10.103045 7 C px 101 -9.736071 4 C s
160 -9.477385 6 C px 126 -8.328365 5 C s
103 7.318864 4 C py 39 6.103406 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006302D-01
MO Center= 7.6D-01, 1.0D+00, -9.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.528321 2 C s 188 -29.243023 7 C s
130 24.560366 5 C s 101 -21.386182 4 C s
97 14.217517 4 C s 131 -13.298613 5 C px
126 -11.152120 5 C s 74 10.173394 3 C py
39 -9.859078 2 C s 159 -9.512822 6 C s
Vector 98 Occ=0.000000D+00 E= 8.065116D-01
MO Center= 1.0D+00, 9.8D-01, -9.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.284727 2 C s 102 12.285220 4 C px
72 11.305852 3 C s 188 -10.737470 7 C s
132 -10.362296 5 C py 126 8.652649 5 C s
160 -7.297682 6 C px 255 -6.415148 11 H s
43 6.249701 2 C s 103 6.069941 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159553D-01
MO Center= 9.8D-01, 2.9D-01, 1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.724864 6 C s 72 21.038993 3 C s
130 -19.062738 5 C s 73 15.067736 3 C px
43 -12.901646 2 C s 101 -11.959851 4 C s
131 11.662495 5 C px 160 -11.656909 6 C px
45 10.503297 2 C py 155 -10.230128 6 C s
Vector 100 Occ=0.000000D+00 E= 8.160401D-01
MO Center= 5.3D-01, 1.4D-01, -2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.074830 5 C s 159 -15.065048 6 C s
72 -13.255629 3 C s 73 -9.889625 3 C px
43 8.809771 2 C s 131 -8.251486 5 C px
126 -7.759452 5 C s 68 6.799438 3 C s
155 6.792565 6 C s 45 -6.511928 2 C py
Vector 101 Occ=0.000000D+00 E= 8.266363D-01
MO Center= 9.3D-01, 1.6D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.276616 2 C s 159 -15.744383 6 C s
160 14.998676 6 C px 101 -11.419107 4 C s
68 -10.634026 3 C s 184 -8.178239 7 C s
39 8.028845 2 C s 189 7.989489 7 C px
132 7.641268 5 C py 44 7.082308 2 C px
Vector 102 Occ=0.000000D+00 E= 8.328806D-01
MO Center= 1.7D-01, -4.5D-01, 6.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.199800 7 C s 101 12.130692 4 C s
159 -8.945212 6 C s 126 7.555104 5 C s
39 -7.030930 2 C s 188 6.682289 7 C s
130 -6.388597 5 C s 103 -6.277866 4 C py
217 -5.778402 8 O s 161 -5.384383 6 C py
Vector 103 Occ=0.000000D+00 E= 8.588245D-01
MO Center= 6.8D-01, 3.4D-01, -7.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.821979 6 C pz 42 0.737790 2 C pz
71 -0.732584 3 C pz 187 -0.724272 7 C pz
130 -0.688331 5 C s 46 0.541316 2 C pz
72 0.527224 3 C s 242 0.483534 9 H pz
155 0.475731 6 C s 173 0.466506 6 C dyz
Vector 104 Occ=0.000000D+00 E= 8.746633D-01
MO Center= 7.8D-01, 8.1D-01, -9.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.041653 7 C s 130 -1.303650 5 C s
72 -1.292486 3 C s 43 -1.283182 2 C s
132 1.187155 5 C py 102 -1.118581 4 C px
71 -0.950778 3 C pz 160 0.815443 6 C px
97 0.747587 4 C s 101 0.727218 4 C s
Vector 105 Occ=0.000000D+00 E= 8.795500D-01
MO Center= 4.9D-01, 1.7D-02, -5.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.189855 7 C s 72 -11.777979 3 C s
130 -11.209704 5 C s 43 -10.606331 2 C s
132 10.120792 5 C py 68 9.338671 3 C s
102 -8.718188 4 C px 160 8.209389 6 C px
101 7.251845 4 C s 184 -7.015808 7 C s
Vector 106 Occ=0.000000D+00 E= 9.040619D-01
MO Center= -9.8D-02, -1.4D-01, 1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.082526 7 C s 155 12.530654 6 C s
39 -9.144791 2 C s 72 7.958208 3 C s
132 -7.165162 5 C py 160 -6.032520 6 C px
189 -5.554524 7 C px 68 5.522993 3 C s
130 5.438968 5 C s 102 5.256545 4 C px
Vector 107 Occ=0.000000D+00 E= 9.167728D-01
MO Center= -3.5D-01, 5.4D-01, -2.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.797245 7 C s 39 1.737762 2 C s
68 -1.210452 3 C s 130 -1.173984 5 C s
155 -1.015181 6 C s 158 -0.911530 6 C pz
187 0.833176 7 C pz 132 0.761961 5 C py
40 0.745164 2 C px 70 0.744143 3 C py
Vector 108 Occ=0.000000D+00 E= 9.370494D-01
MO Center= 9.3D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.227659 4 C s 155 10.097759 6 C s
159 -9.772656 6 C s 126 -9.559848 5 C s
39 8.645112 2 C s 72 8.536704 3 C s
68 -8.275527 3 C s 103 -8.251772 4 C py
132 -7.301945 5 C py 184 -7.168237 7 C s
Vector 109 Occ=0.000000D+00 E= 9.509765D-01
MO Center= 6.7D-01, 5.2D-01, -7.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.540314 2 C s 72 -8.880543 3 C s
159 8.593107 6 C s 184 -8.611929 7 C s
101 -8.380439 4 C s 68 -7.638556 3 C s
132 7.482175 5 C py 41 7.372707 2 C py
97 7.315159 4 C s 128 -6.923311 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602541D-01
MO Center= 2.1D-01, 4.2D-02, -2.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.180001 2 C s 55 -0.707535 2 C dxz
130 0.693204 5 C s 188 -0.692311 7 C s
202 -0.657743 7 C dyz 282 -0.606943 13 H pz
41 -0.567575 2 C py 69 -0.569049 3 C px
97 0.562966 4 C s 252 -0.545645 10 H pz
Vector 111 Occ=0.000000D+00 E= 9.880513D-01
MO Center= 1.4D-01, 1.5D-01, -3.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.399147 4 C s 43 -7.471041 2 C s
68 4.469140 3 C s 159 -4.450266 6 C s
41 -3.973982 2 C py 184 -3.920756 7 C s
132 -3.365042 5 C py 161 -3.337614 6 C py
103 -3.095418 4 C py 155 3.008471 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010289D+00
MO Center= 4.0D-02, 3.1D-01, -2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.197641 4 C s 159 -16.041461 6 C s
39 10.352594 2 C s 184 10.254156 7 C s
73 -9.826133 3 C px 130 9.567915 5 C s
72 -9.040080 3 C s 45 -7.112108 2 C py
161 -6.124226 6 C py 102 -5.673658 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042268D+00
MO Center= 2.2D-01, 3.6D-01, -3.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.524738 2 C pz 71 -1.481017 3 C pz
187 -1.462173 7 C pz 159 1.233634 6 C s
158 1.155246 6 C pz 101 -1.033745 4 C s
130 -1.023787 5 C s 100 0.908542 4 C pz
86 0.843120 3 C dyz 129 -0.839366 5 C pz
Vector 114 Occ=0.000000D+00 E= 1.067795D+00
MO Center= -3.9D-01, 5.4D-01, 7.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.644261 2 C s 39 8.192321 2 C s
189 8.105035 7 C px 188 7.410893 7 C s
160 6.742156 6 C px 159 -6.376903 6 C s
101 -6.343637 4 C s 41 -6.095301 2 C py
69 -5.891010 3 C px 14 -5.537667 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095204D+00
MO Center= -1.1D-01, -5.0D-01, 9.3D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.952829 5 C s 185 12.941075 7 C px
41 -12.596896 2 C py 188 -12.537846 7 C s
43 10.835372 2 C s 159 -9.524974 6 C s
68 8.414455 3 C s 155 -7.154447 6 C s
39 6.141950 2 C s 184 -5.733724 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111459D+00
MO Center= 6.5D-02, 1.6D-01, -1.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.331080 4 C s 43 -8.356590 2 C s
186 -7.164742 7 C py 130 -6.889130 5 C s
188 6.114432 7 C s 217 -5.991505 8 O s
157 4.611099 6 C py 99 4.477155 4 C py
155 3.702812 6 C s 185 -3.403395 7 C px
Vector 117 Occ=0.000000D+00 E= 1.125537D+00
MO Center= -2.3D-02, 2.2D-01, -2.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.777711 2 C s 101 -10.711201 4 C s
68 9.832571 3 C s 40 -9.257260 2 C px
14 -8.740469 1 O s 130 7.886695 5 C s
103 5.453488 4 C py 70 -5.394840 3 C py
157 5.324964 6 C py 72 -5.165846 3 C s
Vector 118 Occ=0.000000D+00 E= 1.150916D+00
MO Center= 9.4D-01, 7.0D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.020324 2 C s 184 -1.888483 7 C s
186 -1.708448 7 C py 41 -1.359909 2 C py
97 -1.267706 4 C s 113 1.018749 4 C dxz
159 -1.004274 6 C s 68 0.976474 3 C s
158 0.979163 6 C pz 142 0.933925 5 C dxz
Vector 119 Occ=0.000000D+00 E= 1.165446D+00
MO Center= 2.3D-01, 2.6D-01, -1.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.716630 4 C s 39 7.788647 2 C s
97 -7.288754 4 C s 186 -6.945452 7 C py
159 -5.399435 6 C s 184 -5.242413 7 C s
41 -4.616477 2 C py 188 4.516958 7 C s
40 3.875531 2 C px 43 -3.863965 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184321D+00
MO Center= 1.1D+00, 5.8D-02, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.783529 5 C pz 158 -1.515716 6 C pz
200 1.164621 7 C dxz 68 1.004052 3 C s
43 0.997891 2 C s 272 -0.989889 12 H pz
55 0.929139 2 C dxz 100 -0.882700 4 C pz
101 -0.876412 4 C s 155 -0.855074 6 C s
Vector 121 Occ=0.000000D+00 E= 1.202229D+00
MO Center= 8.5D-01, 1.1D+00, -9.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.194706 4 C pz 71 -1.732578 3 C pz
129 -1.452342 5 C pz 171 0.980413 6 C dxz
262 -0.911410 11 H pz 144 -0.811952 5 C dyz
57 0.788031 2 C dyz 104 -0.740765 4 C pz
75 0.729903 3 C pz 42 0.719666 2 C pz
Vector 122 Occ=0.000000D+00 E= 1.226073D+00
MO Center= -4.2D-01, 2.1D-01, 1.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.420730 7 C s 184 8.376662 7 C s
130 -7.767653 5 C s 14 -6.513162 1 O s
126 6.007091 5 C s 44 -5.880114 2 C px
186 5.232163 7 C py 189 5.153313 7 C px
72 -4.911772 3 C s 10 4.871506 1 O s
Vector 123 Occ=0.000000D+00 E= 1.241010D+00
MO Center= -1.6D+00, -2.6D-01, 1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.184440 4 C s 155 9.884962 6 C s
43 -9.431735 2 C s 72 -9.328954 3 C s
126 -7.722890 5 C s 68 -7.215844 3 C s
14 6.982282 1 O s 188 6.996294 7 C s
159 6.948208 6 C s 132 5.808644 5 C py
Vector 124 Occ=0.000000D+00 E= 1.246053D+00
MO Center= 1.1D-01, -8.1D-02, -7.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.778027 4 C s 188 3.666457 7 C s
43 -3.323578 2 C s 155 3.214077 6 C s
72 -3.056957 3 C s 159 2.568008 6 C s
68 -2.302319 3 C s 132 2.235355 5 C py
126 -2.074743 5 C s 102 -1.966721 4 C px
Vector 125 Occ=0.000000D+00 E= 1.268664D+00
MO Center= 9.8D-01, 5.1D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.250748 3 C s 97 -9.313787 4 C s
43 7.883401 2 C s 130 7.206690 5 C s
188 -5.882980 7 C s 186 -4.194163 7 C py
98 4.091858 4 C px 41 -3.934836 2 C py
128 3.912808 5 C py 184 -3.606528 7 C s
Vector 126 Occ=0.000000D+00 E= 1.272932D+00
MO Center= -1.7D+00, -5.4D-02, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.157880 6 C s 126 -4.830918 5 C s
39 4.516887 2 C s 184 -4.242989 7 C s
97 4.193614 4 C s 68 -4.145655 3 C s
186 -2.281562 7 C py 40 2.168626 2 C px
127 2.038898 5 C px 13 1.965458 1 O pz
Vector 127 Occ=0.000000D+00 E= 1.279058D+00
MO Center= -1.4D-01, -8.1D-01, -4.4D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.649432 3 C s 126 28.740218 5 C s
155 -28.759050 6 C s 97 -28.473855 4 C s
39 -27.998122 2 C s 184 22.085924 7 C s
40 -13.649537 2 C px 127 -13.644193 5 C px
70 -12.456089 3 C py 99 12.083628 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295338D+00
MO Center= -7.6D-02, -8.9D-02, -2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.851827 7 C s 39 14.522850 2 C s
43 -12.523891 2 C s 188 12.483033 7 C s
155 11.374044 6 C s 101 10.582001 4 C s
130 -10.228453 5 C s 97 10.100081 4 C s
126 -9.624608 5 C s 68 -9.131036 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310642D+00
MO Center= 5.2D-01, 1.8D-01, -5.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.270471 5 C s 184 21.272769 7 C s
97 -20.156279 4 C s 155 -20.230653 6 C s
68 16.710311 3 C s 39 -16.274924 2 C s
99 10.358941 4 C py 127 -10.233935 5 C px
157 -10.080825 6 C py 186 8.047230 7 C py
Vector 130 Occ=0.000000D+00 E= 1.346298D+00
MO Center= -6.1D-01, 2.9D-01, 4.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.742630 3 C s 188 10.367750 7 C s
39 -8.179864 2 C s 97 -7.046277 4 C s
160 6.750347 6 C px 132 6.332437 5 C py
72 -6.147759 3 C s 10 5.892226 1 O s
155 -5.810227 6 C s 70 -5.644134 3 C py
Vector 131 Occ=0.000000D+00 E= 1.349847D+00
MO Center= -3.8D-01, 5.3D-01, 1.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.799152 3 C s 155 -9.749987 6 C s
40 -6.940126 2 C px 70 -5.739176 3 C py
184 5.751773 7 C s 185 5.151528 7 C px
44 -4.578416 2 C px 64 -4.522121 3 C s
14 -4.409546 1 O s 188 4.193272 7 C s
Vector 132 Occ=0.000000D+00 E= 1.356867D+00
MO Center= -7.5D-01, -1.7D+00, 5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.037026 7 C pz 46 -2.387663 2 C pz
216 2.089211 8 O pz 220 -1.818322 8 O pz
162 -1.400025 6 C pz 68 1.383336 3 C s
202 1.196694 7 C dyz 75 1.036327 3 C pz
55 -0.975834 2 C dxz 155 -0.836110 6 C s
Vector 133 Occ=0.000000D+00 E= 1.378576D+00
MO Center= 6.7D-02, 4.7D-01, -1.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.145121 4 C s 184 -11.069107 7 C s
43 9.950586 2 C s 101 -8.757862 4 C s
10 7.474246 1 O s 39 -7.302731 2 C s
69 -6.338131 3 C px 40 5.661945 2 C px
155 -4.972468 6 C s 132 4.294022 5 C py
Vector 134 Occ=0.000000D+00 E= 1.385682D+00
MO Center= 5.2D-01, 2.3D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.507734 2 C s 126 16.421147 5 C s
159 -12.870023 6 C s 39 -9.372061 2 C s
160 4.920171 6 C px 189 4.736662 7 C px
99 4.381187 4 C py 127 -4.395947 5 C px
130 -3.995698 5 C s 97 -3.893774 4 C s
Vector 135 Occ=0.000000D+00 E= 1.402773D+00
MO Center= 5.3D-01, 7.7D-02, -7.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.611592 4 C dxz 173 1.432966 6 C dyz
200 1.432159 7 C dxz 171 1.321027 6 C dxz
84 1.224565 3 C dxz 115 -0.939725 4 C dyz
71 0.819662 3 C pz 68 -0.809665 3 C s
187 0.659918 7 C pz 159 -0.645801 6 C s
Vector 136 Occ=0.000000D+00 E= 1.415952D+00
MO Center= 2.2D-01, 1.7D-01, -7.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.888392 5 C dyz 57 1.776120 2 C dyz
84 1.693436 3 C dxz 130 -1.218770 5 C s
158 0.846311 6 C pz 72 0.830314 3 C s
173 0.806247 6 C dyz 126 0.785251 5 C s
115 0.771800 4 C dyz 171 0.701566 6 C dxz
Vector 137 Occ=0.000000D+00 E= 1.427218D+00
MO Center= 3.0D-01, 4.2D-03, -5.2D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.868102 4 C s 130 8.404722 5 C s
159 -8.360042 6 C s 97 -7.094088 4 C s
126 -6.628329 5 C s 155 5.338859 6 C s
39 4.611053 2 C s 184 -4.584526 7 C s
40 4.400812 2 C px 73 -4.374698 3 C px
Vector 138 Occ=0.000000D+00 E= 1.434715D+00
MO Center= -5.8D-01, -1.6D+00, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.186662 6 C s 43 22.752562 2 C s
189 12.696314 7 C px 160 6.248270 6 C px
190 -5.779875 7 C py 45 -5.608333 2 C py
39 -5.501884 2 C s 97 -4.650611 4 C s
72 -3.437842 3 C s 126 3.341836 5 C s
Vector 139 Occ=0.000000D+00 E= 1.441196D+00
MO Center= 1.1D+00, -2.0D-02, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.979144 5 C s 43 15.124615 2 C s
155 14.049856 6 C s 97 12.905058 4 C s
72 -10.784472 3 C s 159 -10.229664 6 C s
130 9.295860 5 C s 68 -6.974580 3 C s
156 -6.840641 6 C px 160 6.741164 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455991D+00
MO Center= 2.7D-01, 1.0D-01, -5.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.650588 5 C dxz 202 1.361411 7 C dyz
42 -1.289146 2 C pz 187 1.247303 7 C pz
55 -1.117923 2 C dxz 191 -1.120729 7 C pz
46 1.079039 2 C pz 57 1.018509 2 C dyz
86 -0.901934 3 C dyz 115 -0.836537 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478656D+00
MO Center= 7.7D-01, 7.9D-01, -8.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.906661 4 C s 68 -10.851997 3 C s
39 10.182480 2 C s 184 -8.970148 7 C s
40 6.062664 2 C px 43 5.973277 2 C s
186 -5.252951 7 C py 101 -4.554331 4 C s
70 3.622106 3 C py 69 -3.589245 3 C px
Vector 142 Occ=0.000000D+00 E= 1.498015D+00
MO Center= 8.9D-01, 3.7D-01, -8.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.250294 5 C s 68 17.550251 3 C s
155 -17.237346 6 C s 97 -17.095734 4 C s
188 16.959361 7 C s 98 13.395417 4 C px
72 -13.119681 3 C s 43 -12.619249 2 C s
69 12.379543 3 C px 128 -12.360003 5 C py
Vector 143 Occ=0.000000D+00 E= 1.501264D+00
MO Center= 7.3D-01, 1.0D+00, -8.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.117180 7 C s 97 -13.624478 4 C s
69 9.209583 3 C px 41 9.031333 2 C py
155 -8.900326 6 C s 43 -8.366291 2 C s
186 7.286721 7 C py 72 -5.346742 3 C s
98 5.099203 4 C px 126 4.730651 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511909D+00
MO Center= 7.0D-01, 4.1D-01, -9.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.582141 7 C s 72 -2.082962 3 C s
68 1.905501 3 C s 98 1.872121 4 C px
39 1.854705 2 C s 86 1.830758 3 C dyz
97 -1.743887 4 C s 43 -1.708508 2 C s
69 1.619820 3 C px 171 1.559511 6 C dxz
Vector 145 Occ=0.000000D+00 E= 1.519033D+00
MO Center= 8.5D-01, -3.3D-01, -8.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.903529 7 C s 155 -15.119631 6 C s
126 14.480837 5 C s 39 -11.851794 2 C s
186 10.733297 7 C py 159 9.099067 6 C s
188 -7.909059 7 C s 68 -7.297365 3 C s
157 -6.765801 6 C py 41 6.726526 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538814D+00
MO Center= 8.8D-01, 5.4D-01, -9.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.875899 3 C s 97 -19.551959 4 C s
126 17.337268 5 C s 39 -12.697360 2 C s
99 10.355209 4 C py 40 -8.853746 2 C px
70 -8.701165 3 C py 213 6.547182 8 O s
128 6.165371 5 C py 101 6.111890 4 C s
Vector 147 Occ=0.000000D+00 E= 1.555235D+00
MO Center= 2.8D-01, 6.2D-01, -4.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.460955 2 C s 155 -11.453730 6 C s
39 11.244311 2 C s 159 -9.657756 6 C s
101 -5.858416 4 C s 74 5.679867 3 C py
185 5.531583 7 C px 131 -5.314450 5 C px
189 5.291568 7 C px 102 5.131510 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578908D+00
MO Center= 1.3D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.246054 7 C s 39 13.973933 2 C s
68 -10.364368 3 C s 160 9.601487 6 C px
130 -8.063802 5 C s 72 -7.214882 3 C s
10 6.623738 1 O s 40 6.404720 2 C px
132 6.328166 5 C py 126 6.177605 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604545D+00
MO Center= -8.5D-01, 7.2D-01, 5.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.148947 6 C s 186 -9.278546 7 C py
41 -8.494203 2 C py 130 -8.033942 5 C s
184 -7.346936 7 C s 72 6.586051 3 C s
73 6.590515 3 C px 97 -6.099928 4 C s
128 5.715681 5 C py 213 -5.659601 8 O s
Vector 150 Occ=0.000000D+00 E= 1.612006D+00
MO Center= 8.2D-01, 7.3D-03, -9.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.508581 2 C s 186 -12.508378 7 C py
40 11.783017 2 C px 68 -9.796268 3 C s
213 -8.967853 8 O s 184 -8.319548 7 C s
126 7.667777 5 C s 10 7.016449 1 O s
43 -6.813141 2 C s 188 -5.030583 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637775D+00
MO Center= 4.2D-01, 2.7D-01, -5.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.211857 2 C s 68 -17.275299 3 C s
184 -16.492550 7 C s 43 -10.729777 2 C s
97 10.066895 4 C s 130 -9.962554 5 C s
155 9.820111 6 C s 188 9.220823 7 C s
131 6.980914 5 C px 41 -5.705014 2 C py
Vector 152 Occ=0.000000D+00 E= 1.646985D+00
MO Center= 3.6D-01, 9.3D-02, 3.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.007558 2 C s 188 5.282718 7 C s
155 5.181266 6 C s 184 -5.036033 7 C s
185 -4.332699 7 C px 130 -4.039878 5 C s
101 3.427312 4 C s 156 -3.413690 6 C px
68 -2.666172 3 C s 70 2.631027 3 C py
Vector 153 Occ=0.000000D+00 E= 1.651910D+00
MO Center= 3.1D-02, 3.6D-01, -7.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.295455 2 C s 188 14.339636 7 C s
184 -14.161400 7 C s 155 13.347716 6 C s
185 -13.083471 7 C px 130 -12.291825 5 C s
156 -10.275046 6 C px 101 8.570304 4 C s
70 8.356339 3 C py 41 7.874854 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668285D+00
MO Center= 3.5D-01, 6.8D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.867360 6 C s 101 -12.419429 4 C s
155 -11.840693 6 C s 68 -10.880468 3 C s
97 10.733310 4 C s 72 9.908991 3 C s
73 8.689062 3 C px 184 7.149786 7 C s
45 7.057763 2 C py 102 6.589207 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700370D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.843228 5 C dxz 115 -2.401120 4 C dyz
173 2.034389 6 C dyz 86 1.481025 3 C dyz
113 -1.327969 4 C dxz 133 1.258059 5 C pz
104 -1.242540 4 C pz 191 1.211626 7 C pz
129 -1.199363 5 C pz 84 -1.191826 3 C dxz
Vector 156 Occ=0.000000D+00 E= 1.714825D+00
MO Center= 9.3D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.707798 2 C s 130 18.610422 5 C s
188 -12.727897 7 C s 97 9.665597 4 C s
159 -8.901780 6 C s 155 8.842958 6 C s
131 -7.915340 5 C px 101 -7.734780 4 C s
126 -7.633331 5 C s 72 -6.512266 3 C s
Vector 157 Occ=0.000000D+00 E= 1.733981D+00
MO Center= 2.2D-01, -1.7D-01, -3.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.101429 7 C s 155 29.675714 6 C s
68 -28.311131 3 C s 39 26.886104 2 C s
126 -26.067780 5 C s 97 21.573206 4 C s
185 -12.144525 7 C px 40 11.142491 2 C px
213 -10.703676 8 O s 101 -10.206760 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817223D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.732042 6 C s 72 6.021819 3 C s
160 -5.035768 6 C px 43 -4.917347 2 C s
73 4.749650 3 C px 45 4.348170 2 C py
131 4.317502 5 C px 130 -4.075054 5 C s
101 -3.405959 4 C s 126 3.281146 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848322D+00
MO Center= -9.5D-02, -1.8D-01, -3.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.313024 2 C s 184 -14.802548 7 C s
126 -10.785391 5 C s 68 -10.716698 3 C s
97 10.740405 4 C s 186 -10.423037 7 C py
188 -8.706000 7 C s 155 8.379939 6 C s
40 7.986318 2 C px 157 7.210826 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899783D+00
MO Center= -2.2D-02, -7.9D-01, -1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.750682 2 C s 68 -10.838414 3 C s
155 9.587709 6 C s 184 -6.295772 7 C s
186 -6.026495 7 C py 126 -5.829771 5 C s
213 -5.815475 8 O s 101 5.644644 4 C s
40 5.496970 2 C px 97 5.335202 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939147D+00
MO Center= -1.3D+00, -6.7D-01, 9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.414360 6 C s 28 1.374741 1 O dyz
200 -1.153927 7 C dxz 229 1.045473 8 O dxz
155 0.976367 6 C s 171 -0.977844 6 C dxz
43 0.876895 2 C s 68 -0.796619 3 C s
72 -0.790619 3 C s 73 -0.686137 3 C px
Vector 162 Occ=0.000000D+00 E= 1.945368D+00
MO Center= 3.9D-01, -4.3D-01, -4.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.182290 6 C s 155 5.653058 6 C s
43 4.400662 2 C s 68 -4.286620 3 C s
126 -3.756890 5 C s 39 3.547216 2 C s
73 -3.051965 3 C px 172 -3.015630 6 C dyy
97 2.589521 4 C s 157 2.562740 6 C py
Vector 163 Occ=0.000000D+00 E= 2.030917D+00
MO Center= -7.8D-01, 1.4D-01, 4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.711123 7 C s 68 -4.760339 3 C s
132 3.905005 5 C py 160 3.882244 6 C px
72 -3.788274 3 C s 130 -3.803798 5 C s
56 3.679691 2 C dyy 97 3.444714 4 C s
82 -3.393608 3 C dxx 161 3.002506 6 C py
Vector 164 Occ=0.000000D+00 E= 2.076001D+00
MO Center= -1.3D+00, -2.6D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.716274 2 C dxz 26 1.680364 1 O dxz
231 1.012532 8 O dyz 84 -0.784441 3 C dxz
13 0.747919 1 O pz 86 0.736900 3 C dyz
200 0.535345 7 C dxz 83 0.532009 3 C dxy
112 0.529758 4 C dxy 188 -0.448689 7 C s
Vector 165 Occ=0.000000D+00 E= 2.093800D+00
MO Center= 9.4D-01, 7.1D-01, -8.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.214408 6 C s 39 4.747044 2 C s
98 -4.715634 4 C px 186 -4.648570 7 C py
128 4.590801 5 C py 68 -4.497278 3 C s
184 -4.404592 7 C s 69 -4.285982 3 C px
141 4.101756 5 C dxy 112 -3.660237 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104909D+00
MO Center= -9.6D-01, -2.9D-01, 5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.382705 2 C dyz 200 -1.957257 7 C dxz
171 -1.432929 6 C dxz 84 1.407536 3 C dxz
144 -1.404495 5 C dyz 28 -1.395128 1 O dyz
86 1.221367 3 C dyz 113 1.120491 4 C dxz
202 1.109958 7 C dyz 229 0.899937 8 O dxz
Vector 167 Occ=0.000000D+00 E= 2.151207D+00
MO Center= 9.7D-01, 1.2D+00, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.298348 4 C s 68 -6.697344 3 C s
112 -5.826687 4 C dxy 83 -5.470980 3 C dxy
126 -4.450745 5 C s 141 -3.701483 5 C dxy
69 -3.577181 3 C px 39 3.224942 2 C s
159 -2.998698 6 C s 99 -2.797389 4 C py
Vector 168 Occ=0.000000D+00 E= 2.165204D+00
MO Center= 1.5D+00, 4.6D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.190001 5 C s 155 -8.559923 6 C s
97 -7.655744 4 C s 143 5.370446 5 C dyy
130 5.149069 5 C s 68 5.002648 3 C s
157 -5.021839 6 C py 39 -4.476532 2 C s
127 -4.251500 5 C px 99 4.076447 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257752D+00
MO Center= -1.5D-01, -3.9D-01, -3.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.966482 4 C s 43 -9.455574 2 C s
155 9.033576 6 C s 68 -8.603525 3 C s
126 -7.717540 5 C s 40 7.659097 2 C px
97 6.863703 4 C s 188 6.588489 7 C s
186 -5.649791 7 C py 39 5.318234 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366103D+00
MO Center= 2.3D-01, 4.5D-01, -8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.359670 11 H s 114 -8.188894 4 C dyy
112 -7.169318 4 C dxy 244 -7.137482 10 H s
93 -6.695332 4 C s 97 6.414369 4 C s
83 -6.220993 3 C dxy 85 5.539048 3 C dyy
68 -5.022707 3 C s 64 4.862267 3 C s
Vector 171 Occ=0.000000D+00 E= 2.375484D+00
MO Center= -5.4D-01, -8.9D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.619731 11 H s 114 3.321550 4 C dyy
140 -3.201113 5 C dxx 93 2.802339 4 C s
264 2.746407 12 H s 112 2.718121 4 C dxy
97 -2.455481 4 C s 202 2.411455 7 C dyz
126 2.356388 5 C s 122 -2.325555 5 C s
Vector 172 Occ=0.000000D+00 E= 2.388687D+00
MO Center= -4.2D-01, 7.5D-02, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.494147 5 C dxx 264 -7.386425 12 H s
122 6.772076 5 C s 130 6.757809 5 C s
172 -5.832626 6 C dyy 126 -4.980046 5 C s
274 4.900551 13 H s 114 -4.853915 4 C dyy
151 -4.827743 6 C s 254 4.598887 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506138D+00
MO Center= -9.8D-01, 1.6D-01, 6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.188587 4 C s 140 9.605664 5 C dxx
10 9.540197 1 O s 43 9.140919 2 C s
264 -8.630893 12 H s 126 -7.849097 5 C s
97 7.505996 4 C s 155 7.188329 6 C s
234 -7.216796 9 H s 274 7.181533 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545852D+00
MO Center= -1.0D+00, -3.3D-02, 7.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.327656 1 O s 130 4.044530 5 C s
126 3.758300 5 C s 72 -3.585837 3 C s
53 -3.302656 2 C dxx 11 3.247825 1 O px
39 -3.198642 2 C s 159 2.834228 6 C s
103 2.683442 4 C py 264 2.636825 12 H s
Vector 175 Occ=0.000000D+00 E= 2.633913D+00
MO Center= -7.7D-01, 4.3D-01, 4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.370428 3 C dxy 68 11.029553 3 C s
130 -10.559785 5 C s 97 -10.161104 4 C s
39 -10.023113 2 C s 126 9.868323 5 C s
244 9.735538 10 H s 112 9.044988 4 C dxy
254 -8.356619 11 H s 155 -8.119834 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701469D+00
MO Center= -6.0D-01, -8.2D-02, 3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.032917 6 C dxy 10 -7.574880 1 O s
274 7.273797 13 H s 199 6.606374 7 C dxy
126 -6.033564 5 C s 264 -5.767365 12 H s
140 5.679227 5 C dxx 155 5.120895 6 C s
172 -4.074584 6 C dyy 188 3.922020 7 C s
Vector 177 Occ=0.000000D+00 E= 2.798150D+00
MO Center= 5.4D-01, 3.8D-01, -6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.891449 6 C dxy 199 0.893448 7 C dxy
155 0.804278 6 C s 126 -0.764964 5 C s
274 0.636228 13 H s 67 0.628324 3 C pz
213 -0.626895 8 O s 38 0.607756 2 C pz
264 -0.596880 12 H s 125 0.591579 5 C pz
Vector 178 Occ=0.000000D+00 E= 2.813796D+00
MO Center= -9.1D-01, -1.1D+00, 6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.530528 6 C s 43 7.492983 2 C s
188 -6.977143 7 C s 159 -5.767758 6 C s
199 5.099785 7 C dxy 126 -4.737602 5 C s
213 -4.695624 8 O s 170 4.419938 6 C dxy
68 -4.375159 3 C s 72 3.902438 3 C s
Vector 179 Occ=0.000000D+00 E= 2.835986D+00
MO Center= -8.0D-01, -1.4D+00, 6.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.505294 8 O s 186 6.522931 7 C py
39 -5.303172 2 C s 10 -5.200140 1 O s
215 4.743451 8 O py 180 -4.384710 7 C s
201 -4.257423 7 C dyy 40 -4.225529 2 C px
185 3.952281 7 C px 72 3.553419 3 C s
Vector 180 Occ=0.000000D+00 E= 2.945882D+00
MO Center= -1.5D+00, 9.5D-02, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.335555 6 C s 101 6.220690 4 C s
188 5.981422 7 C s 189 4.466780 7 C px
68 3.208357 3 C s 54 -3.015776 2 C dxy
44 -2.725071 2 C px 201 -2.716914 7 C dyy
213 2.598015 8 O s 130 -2.576083 5 C s
Vector 181 Occ=0.000000D+00 E= 2.974079D+00
MO Center= 1.1D+00, 7.1D-01, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.243194 5 C pz 67 -1.068879 3 C pz
121 -0.924402 5 C pz 63 0.789297 3 C pz
68 0.719391 3 C s 188 0.682873 7 C s
101 0.613129 4 C s 113 -0.544751 4 C dxz
97 -0.532321 4 C s 155 -0.533905 6 C s
Vector 182 Occ=0.000000D+00 E= 2.990770D+00
MO Center= 1.2D+00, 7.8D-01, -1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.713658 5 C s 254 1.317504 11 H s
213 -1.309012 8 O s 96 -1.216317 4 C pz
264 1.117830 12 H s 188 -1.053195 7 C s
274 0.924907 13 H s 184 0.915894 7 C s
92 0.906220 4 C pz 154 0.870741 6 C pz
Vector 183 Occ=0.000000D+00 E= 2.991577D+00
MO Center= 1.3D+00, 9.5D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.671319 5 C s 254 2.964890 11 H s
264 2.833129 12 H s 101 2.740471 4 C s
184 2.617626 7 C s 213 -2.581318 8 O s
244 2.420581 10 H s 40 -2.231703 2 C px
10 -2.144708 1 O s 69 1.796500 3 C px
Vector 184 Occ=0.000000D+00 E= 3.014052D+00
MO Center= 5.4D-02, 7.3D-03, -2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.261709 2 C pz 154 -0.968072 6 C pz
34 -0.897006 2 C pz 150 0.723041 6 C pz
67 -0.531713 3 C pz 200 0.452085 7 C dxz
84 0.446917 3 C dxz 183 0.421852 7 C pz
86 0.411608 3 C dyz 42 -0.394431 2 C pz
Vector 185 Occ=0.000000D+00 E= 3.066901D+00
MO Center= -1.2D-01, -4.3D-01, -3.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.477604 7 C pz 179 -1.009894 7 C pz
231 -0.653563 8 O dyz 67 -0.645891 3 C pz
187 -0.645952 7 C pz 57 0.641456 2 C dyz
200 -0.601162 7 C dxz 38 -0.589086 2 C pz
42 0.488667 2 C pz 125 -0.486271 5 C pz
Vector 186 Occ=0.000000D+00 E= 3.136455D+00
MO Center= 1.1D+00, 4.8D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.931019 2 C s 186 -3.912044 7 C py
264 3.731127 12 H s 184 -3.484411 7 C s
244 -3.316825 10 H s 127 -3.132958 5 C px
130 2.879595 5 C s 274 2.878626 13 H s
254 -2.834887 11 H s 40 2.628374 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163779D+00
MO Center= 2.6D-01, 2.2D-01, -3.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.686793 2 C s 159 -6.758716 6 C s
189 4.306502 7 C px 160 3.561993 6 C px
155 2.919423 6 C s 190 -2.599971 7 C py
101 -2.254110 4 C s 186 -1.951075 7 C py
45 -1.887855 2 C py 274 1.831317 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201269D+00
MO Center= 1.1D+00, 5.1D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.895370 6 C s 68 5.652401 3 C s
70 -3.806372 3 C py 244 3.769941 10 H s
274 3.697755 13 H s 157 3.603121 6 C py
39 -3.095447 2 C s 127 2.910977 5 C px
126 -2.879272 5 C s 254 -2.730933 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254353D+00
MO Center= 5.4D-01, 4.0D-01, -6.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.832673 5 C dyz 51 0.786878 2 C dyz
78 -0.696391 3 C dxz 107 0.677932 4 C dxz
165 -0.616947 6 C dxz 194 0.615308 7 C dxz
57 -0.514255 2 C dyz 80 -0.507902 3 C dyz
144 -0.470414 5 C dyz 109 -0.447364 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266932D+00
MO Center= 6.5D-01, 3.6D-01, -7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.757855 5 C dxz 183 0.728723 7 C pz
109 0.658442 4 C dyz 49 -0.609726 2 C dxz
167 -0.609279 6 C dyz 80 0.581076 3 C dyz
84 0.500376 3 C dxz 142 -0.481406 5 C dxz
179 -0.468342 7 C pz 107 0.452548 4 C dxz
Vector 191 Occ=0.000000D+00 E= 3.298248D+00
MO Center= 6.6D-01, 3.5D-01, -7.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.927454 5 C pz 154 0.884097 6 C pz
38 0.873011 2 C pz 67 -0.876983 3 C pz
96 0.848713 4 C pz 115 -0.792329 4 C dyz
202 -0.763917 7 C dyz 173 0.740046 6 C dyz
55 0.709063 2 C dxz 142 0.701725 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328377D+00
MO Center= -4.2D-01, 5.2D-02, 2.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.989117 1 O s 43 5.562641 2 C s
159 -4.852228 6 C s 213 4.107319 8 O s
14 -3.016267 1 O s 68 -2.547842 3 C s
189 1.925049 7 C px 27 -1.754941 1 O dyy
45 -1.734132 2 C py 29 -1.644779 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408195D+00
MO Center= 4.8D-01, 2.5D-01, -5.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.450363 4 C s 10 2.404746 1 O s
159 -2.387705 6 C s 43 2.004768 2 C s
155 -1.659629 6 C s 184 -1.521164 7 C s
213 1.526182 8 O s 101 1.507735 4 C s
72 1.226794 3 C s 132 -1.110640 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424733D+00
MO Center= 2.3D-01, 1.3D-01, -3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.752305 8 O s 10 4.569935 1 O s
43 4.229427 2 C s 126 3.661092 5 C s
159 -2.484230 6 C s 157 -2.238493 6 C py
14 -2.177336 1 O s 186 2.147003 7 C py
39 -1.908484 2 C s 189 1.867030 7 C px
Vector 195 Occ=0.000000D+00 E= 3.478236D+00
MO Center= 7.0D-01, 2.1D-01, -7.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.391842 2 C s 68 -4.314194 3 C s
184 3.665303 7 C s 213 2.673044 8 O s
70 2.180124 3 C py 160 2.125052 6 C px
186 1.895777 7 C py 101 -1.816971 4 C s
97 1.721639 4 C s 131 -1.637810 5 C px
Vector 196 Occ=0.000000D+00 E= 3.482690D+00
MO Center= 7.9D-01, 4.8D-01, -9.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.363559 3 C s 43 3.319293 2 C s
39 2.225787 2 C s 126 -2.015568 5 C s
155 1.859625 6 C s 188 -1.849121 7 C s
97 1.545769 4 C s 101 -1.514010 4 C s
40 1.412167 2 C px 213 -1.373101 8 O s
Vector 197 Occ=0.000000D+00 E= 3.489791D+00
MO Center= 3.6D-02, -3.9D-01, -2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.760013 8 O s 155 10.269540 6 C s
39 8.375363 2 C s 68 -8.091645 3 C s
126 -7.808009 5 C s 188 -7.220636 7 C s
43 6.786361 2 C s 184 -6.580350 7 C s
186 -6.528456 7 C py 40 4.907499 2 C px
Vector 198 Occ=0.000000D+00 E= 3.492384D+00
MO Center= 5.4D-01, 4.0D-01, -5.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.898580 8 O s 155 4.744800 6 C s
68 -4.370678 3 C s 39 4.129395 2 C s
43 3.995981 2 C s 126 -3.798237 5 C s
188 -3.581434 7 C s 186 -2.903251 7 C py
184 -2.801348 7 C s 40 2.429745 2 C px
Vector 199 Occ=0.000000D+00 E= 3.504132D+00
MO Center= 3.4D-01, 2.6D-01, -4.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.420692 1 O s 43 7.189342 2 C s
97 6.781152 4 C s 184 -6.452832 7 C s
68 -5.366320 3 C s 40 4.938208 2 C px
213 -4.587825 8 O s 155 4.558463 6 C s
159 -4.315421 6 C s 69 -3.535730 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535327D+00
MO Center= 3.4D-01, -1.5D-01, -4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.951495 6 C dxz 196 -0.855591 7 C dyz
51 0.800845 2 C dyz 57 -0.790585 2 C dyz
171 -0.704881 6 C dxz 202 0.623574 7 C dyz
194 -0.602614 7 C dxz 187 -0.583928 7 C pz
80 -0.544347 3 C dyz 138 -0.517280 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562686D+00
MO Center= 6.4D-01, 6.6D-01, -7.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.456860 2 C s 213 -5.337092 8 O s
186 -4.573629 7 C py 40 4.541994 2 C px
43 4.272022 2 C s 184 -4.241411 7 C s
126 -4.147294 5 C s 10 3.847297 1 O s
70 3.395625 3 C py 68 -2.992274 3 C s
Vector 202 Occ=0.000000D+00 E= 3.567257D+00
MO Center= 4.9D-01, 4.0D-01, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.645335 4 C s 39 5.358571 2 C s
97 4.564948 4 C s 126 -4.547499 5 C s
10 3.908819 1 O s 159 3.306157 6 C s
43 2.807030 2 C s 155 -2.513235 6 C s
14 -2.446379 1 O s 213 -2.378690 8 O s
Vector 203 Occ=0.000000D+00 E= 3.574922D+00
MO Center= 3.7D-01, 3.8D-01, -4.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.571926 3 C s 103 2.767989 4 C py
130 2.547139 5 C s 39 -2.425209 2 C s
70 -2.206861 3 C py 159 2.034759 6 C s
99 2.000037 4 C py 101 -1.902036 4 C s
184 -1.907648 7 C s 41 -1.821941 2 C py
Vector 204 Occ=0.000000D+00 E= 3.576891D+00
MO Center= 4.9D-01, 5.0D-01, -6.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.555020 3 C s 103 3.297946 4 C py
130 2.952560 5 C s 101 -2.564067 4 C s
159 2.567510 6 C s 70 -2.475304 3 C py
184 -2.472107 7 C s 99 2.245647 4 C py
41 -2.218186 2 C py 39 -2.203178 2 C s
Vector 205 Occ=0.000000D+00 E= 3.589949D+00
MO Center= 1.1D+00, -9.0D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.585192 2 C s 155 -5.638825 6 C s
159 -5.420808 6 C s 160 4.499440 6 C px
130 4.404521 5 C s 72 -4.122068 3 C s
126 3.894473 5 C s 131 -3.766322 5 C px
213 3.693361 8 O s 157 -3.632777 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675630D+00
MO Center= 4.9D-01, 2.9D-01, -5.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.651387 3 C s 213 -4.389322 8 O s
186 -4.132475 7 C py 68 -4.063835 3 C s
40 3.850124 2 C px 188 -3.594520 7 C s
132 -3.413007 5 C py 39 3.261809 2 C s
126 -2.809902 5 C s 102 2.784070 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682688D+00
MO Center= 6.5D-01, 1.6D-01, -7.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.532527 6 C s 43 -4.985957 2 C s
40 -3.143361 2 C px 130 -2.775584 5 C s
45 2.590694 2 C py 101 -2.592510 4 C s
127 2.302643 5 C px 189 -1.990698 7 C px
186 1.921950 7 C py 44 -1.836338 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710699D+00
MO Center= 2.1D-01, 3.4D-01, -3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.322730 7 C dyz 196 1.248097 7 C dyz
107 -0.934879 4 C dxz 113 0.919976 4 C dxz
97 0.761552 4 C s 57 -0.678786 2 C dyz
184 -0.653245 7 C s 51 0.593773 2 C dyz
71 0.581530 3 C pz 126 -0.566333 5 C s
Vector 209 Occ=0.000000D+00 E= 3.724619D+00
MO Center= 6.4D-01, -9.9D-02, -7.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.319829 7 C dxz 194 1.203324 7 C dxz
171 -0.785624 6 C dxz 138 -0.772706 5 C dyz
109 -0.720273 4 C dyz 115 0.720772 4 C dyz
158 0.680865 6 C pz 144 0.670163 5 C dyz
165 0.668381 6 C dxz 86 -0.627892 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740290D+00
MO Center= 8.0D-01, 3.6D-01, -9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.219369 2 C dxz 49 -0.990816 2 C dxz
142 -0.968372 5 C dxz 173 -0.944915 6 C dyz
97 -0.904390 4 C s 129 0.867973 5 C pz
136 0.845917 5 C dxz 167 0.846391 6 C dyz
184 0.821167 7 C s 68 0.738515 3 C s
Vector 211 Occ=0.000000D+00 E= 3.745879D+00
MO Center= -2.5D-01, -1.6D-01, 1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.734958 7 C s 97 8.196283 4 C s
126 -5.917013 5 C s 101 -5.764020 4 C s
155 5.785807 6 C s 68 -5.167514 3 C s
274 4.427434 13 H s 130 -4.385558 5 C s
72 4.341427 3 C s 159 4.214799 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757765D+00
MO Center= 5.5D-01, 2.5D-01, -7.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.005608 2 C s 68 -3.424966 3 C s
97 3.264064 4 C s 184 -2.571906 7 C s
186 -2.222698 7 C py 264 -2.043005 12 H s
244 -1.967274 10 H s 72 1.644688 3 C s
10 -1.573542 1 O s 64 1.574513 3 C s
Vector 213 Occ=0.000000D+00 E= 3.762443D+00
MO Center= 4.5D-01, 4.0D-01, -4.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.348041 7 C s 39 1.332587 2 C s
68 -1.193130 3 C s 97 1.080390 4 C s
72 0.971105 3 C s 171 0.952036 6 C dxz
57 0.894868 2 C dyz 84 0.885777 3 C dxz
165 -0.882245 6 C dxz 186 -0.884721 7 C py
Vector 214 Occ=0.000000D+00 E= 3.807732D+00
MO Center= 4.6D-01, 4.8D-01, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.002884 5 C s 97 14.733530 4 C s
155 10.200673 6 C s 68 -8.627845 3 C s
184 -6.456181 7 C s 99 -6.259162 4 C py
127 6.139383 5 C px 39 5.682176 2 C s
157 4.533979 6 C py 69 -4.299290 3 C px
Vector 215 Occ=0.000000D+00 E= 3.864272D+00
MO Center= 5.9D-01, -9.6D-02, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.251183 6 C s 184 -6.080365 7 C s
185 -4.218664 7 C px 39 3.623620 2 C s
254 3.406411 11 H s 130 -3.263473 5 C s
156 -3.003817 6 C px 244 -2.922575 10 H s
114 -2.743007 4 C dyy 43 -2.419820 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867867D+00
MO Center= 5.5D-01, 2.9D-01, -6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.740282 2 C dxz 202 -1.671486 7 C dyz
142 1.651947 5 C dxz 86 1.450516 3 C dyz
115 -1.453053 4 C dyz 173 1.453145 6 C dyz
71 -1.039346 3 C pz 129 -1.023595 5 C pz
100 0.984354 4 C pz 42 0.957376 2 C pz
Vector 217 Occ=0.000000D+00 E= 3.883859D+00
MO Center= 7.6D-01, 5.0D-01, -8.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.322659 3 C s 39 -5.373390 2 C s
97 -4.879017 4 C s 130 4.394977 5 C s
188 -4.153865 7 C s 122 -3.355435 5 C s
98 3.291934 4 C px 156 3.026199 6 C px
41 -2.920196 2 C py 143 -2.666532 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898515D+00
MO Center= -1.5D-01, 6.2D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.414019 2 C s 68 -1.303762 3 C s
144 -1.267532 5 C dyz 97 1.188318 4 C s
126 -1.188381 5 C s 113 1.097236 4 C dxz
184 -1.008490 7 C s 171 -0.980415 6 C dxz
84 0.933727 3 C dxz 155 0.906434 6 C s
Vector 219 Occ=0.000000D+00 E= 3.914046D+00
MO Center= 2.6D-01, 5.3D-01, -3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.407856 2 C s 68 -10.214506 3 C s
126 -8.687912 5 C s 155 8.533413 6 C s
97 8.453961 4 C s 184 -8.366364 7 C s
70 5.528826 3 C py 40 5.438805 2 C px
127 4.737433 5 C px 264 -4.374173 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925443D+00
MO Center= 4.3D-01, 2.9D-01, -5.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.106227 7 C s 39 4.737769 2 C s
186 -4.296266 7 C py 72 -4.109612 3 C s
132 3.768106 5 C py 160 3.749102 6 C px
54 -3.406040 2 C dxy 112 -3.158918 4 C dxy
102 -2.979800 4 C px 40 2.772651 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968895D+00
MO Center= -1.5D+00, 7.5D-01, 9.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685097 2 C dyz 239 0.990202 9 H pz
200 -0.908387 7 C dxz 51 -0.893540 2 C dyz
144 -0.791154 5 C dyz 84 0.773053 3 C dxz
171 -0.656079 6 C dxz 86 0.635799 3 C dyz
202 0.638594 7 C dyz 39 0.579290 2 C s
Vector 222 Occ=0.000000D+00 E= 4.026635D+00
MO Center= 6.0D-01, 3.4D-01, -7.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.479359 7 C s 39 16.866695 2 C s
68 -13.079314 3 C s 97 13.018480 4 C s
155 12.876085 6 C s 126 -11.900284 5 C s
112 8.470300 4 C dxy 186 -7.598305 7 C py
40 7.482191 2 C px 170 -6.971111 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059589D+00
MO Center= 5.0D-01, 3.0D-01, -6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.297218 7 C s 72 4.949169 3 C s
132 -4.318088 5 C py 159 -4.284525 6 C s
54 -3.819143 2 C dxy 102 3.428394 4 C px
141 -3.291427 5 C dxy 43 3.056571 2 C s
128 2.689978 5 C py 185 2.697930 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097160D+00
MO Center= 1.2D+00, 1.3D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.677048 10 H pz 269 0.616769 12 H pz
259 0.594747 11 H pz 252 -0.553606 10 H pz
80 -0.476482 3 C dyz 272 -0.472321 12 H pz
86 0.452133 3 C dyz 262 -0.446057 11 H pz
136 -0.426241 5 C dxz 109 -0.396450 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138320D+00
MO Center= 9.5D-01, 1.2D+00, -9.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.814236 10 H pz 252 -0.724630 10 H pz
269 -0.710516 12 H pz 142 -0.705111 5 C dxz
136 0.681328 5 C dxz 272 0.625941 12 H pz
86 0.614449 3 C dyz 80 -0.575015 3 C dyz
78 0.428034 3 C dxz 84 -0.409419 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163643D+00
MO Center= 1.5D+00, 9.7D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.858379 11 H pz 115 0.805394 4 C dyz
262 -0.797595 11 H pz 109 -0.718286 4 C dyz
279 -0.639718 13 H pz 173 0.584521 6 C dyz
167 -0.577657 6 C dyz 282 0.568015 13 H pz
86 -0.398310 3 C dyz 113 0.361553 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182187D+00
MO Center= -6.0D-01, 4.9D-01, 3.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.398982 2 C s 68 6.492802 3 C s
130 6.094904 5 C s 155 -5.360529 6 C s
97 -4.934086 4 C s 126 4.725768 5 C s
39 -3.987633 2 C s 188 -3.631023 7 C s
101 -3.490111 4 C s 159 -3.130533 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189772D+00
MO Center= 1.9D+00, -2.4D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.968396 2 C s 68 0.858016 3 C s
130 0.857883 5 C s 279 0.824994 13 H pz
282 -0.759648 13 H pz 155 -0.724785 6 C s
97 -0.681748 4 C s 142 -0.652050 5 C dxz
269 -0.639456 12 H pz 272 0.631248 12 H pz
Vector 229 Occ=0.000000D+00 E= 4.211829D+00
MO Center= 1.8D-01, 1.8D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.095674 2 C s 126 -11.621628 5 C s
68 -10.692981 3 C s 155 10.363119 6 C s
184 -9.345225 7 C s 97 9.259989 4 C s
159 -5.232098 6 C s 70 4.496483 3 C py
40 4.201570 2 C px 122 4.139973 5 C s
Vector 230 Occ=0.000000D+00 E= 4.250155D+00
MO Center= 3.1D-01, 7.7D-01, -5.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.838244 4 C s 184 -5.091326 7 C s
254 5.057312 11 H s 68 -4.951728 3 C s
93 -4.153827 4 C s 112 -3.905407 4 C dxy
114 -3.825685 4 C dyy 39 3.503357 2 C s
43 3.479166 2 C s 101 -3.106706 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266606D+00
MO Center= 7.1D-01, 4.4D-01, -8.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.602669 4 C s 264 -3.592757 12 H s
126 -3.557324 5 C s 140 3.313894 5 C dxx
254 2.878575 11 H s 114 -2.738138 4 C dyy
244 2.749655 10 H s 274 -2.638949 13 H s
122 2.467487 5 C s 83 2.219564 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286782D+00
MO Center= 6.5D-01, 5.0D-01, -7.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.872795 6 C s 126 8.647147 5 C s
184 7.570913 7 C s 39 -5.471179 2 C s
97 -5.313125 4 C s 274 -5.152063 13 H s
188 4.978150 7 C s 140 -4.563526 5 C dxx
151 4.386652 6 C s 264 4.408160 12 H s
Vector 233 Occ=0.000000D+00 E= 4.325364D+00
MO Center= 3.3D-01, 1.8D-01, -4.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.245728 4 C s 68 4.891625 3 C s
184 3.836956 7 C s 170 3.744959 6 C dxy
159 -3.445491 6 C s 101 3.065663 4 C s
126 2.847655 5 C s 39 -2.805138 2 C s
155 -2.786511 6 C s 199 2.564983 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373579D+00
MO Center= 9.0D-01, 7.0D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.020908 4 C s 68 -6.998239 3 C s
43 5.290283 2 C s 101 -5.095191 4 C s
64 4.152135 3 C s 93 -4.034036 4 C s
126 -3.986330 5 C s 155 3.884549 6 C s
184 -3.819554 7 C s 82 3.459780 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.407469D+00
MO Center= -2.3D-01, 6.4D-01, -7.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.357759 3 C s 126 7.749944 5 C s
39 -5.750061 2 C s 155 -5.570260 6 C s
97 -5.104932 4 C s 130 -3.531384 5 C s
93 3.074104 4 C s 41 -3.009820 2 C py
122 -2.780875 5 C s 70 -2.468709 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426351D+00
MO Center= 1.5D+00, 9.6D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.359689 4 C s 128 -4.567995 5 C py
126 -4.285725 5 C s 72 -4.047562 3 C s
99 -4.061011 4 C py 143 2.995890 5 C dyy
93 -2.716937 4 C s 111 -2.703398 4 C dxx
102 -2.601633 4 C px 132 2.521017 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433869D+00
MO Center= -7.7D-01, 1.1D+00, 3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.492215 3 C s 101 -4.448933 4 C s
39 -3.347363 2 C s 40 -3.291707 2 C px
69 3.005529 3 C px 10 -2.695218 1 O s
98 2.590360 4 C px 43 2.474060 2 C s
170 -2.475184 6 C dxy 184 2.283078 7 C s
Vector 238 Occ=0.000000D+00 E= 4.509107D+00
MO Center= 4.7D-01, 4.1D-01, -5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.440808 2 C s 159 -7.290214 6 C s
155 6.022252 6 C s 188 -5.695530 7 C s
39 -5.354418 2 C s 130 5.084838 5 C s
126 -5.035399 5 C s 170 -4.420634 6 C dxy
128 4.396431 5 C py 41 -4.365605 2 C py
Vector 239 Occ=0.000000D+00 E= 4.535435D+00
MO Center= 7.6D-01, 6.9D-02, -8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.537913 3 C s 41 -4.677647 2 C py
130 -4.528064 5 C s 128 4.468978 5 C py
274 4.195648 13 H s 83 4.173193 3 C dxy
185 4.155666 7 C px 98 -4.124516 4 C px
69 -3.835974 3 C px 73 3.784397 3 C px
Vector 240 Occ=0.000000D+00 E= 4.581012D+00
MO Center= 4.7D-01, 7.6D-02, -5.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.040615 11 H s 112 -5.205413 4 C dxy
114 -5.148976 4 C dyy 264 -4.301750 12 H s
140 4.188247 5 C dxx 184 -3.975030 7 C s
244 -3.976422 10 H s 83 -3.771954 3 C dxy
85 3.276320 3 C dyy 159 -3.080685 6 C s
Vector 241 Occ=0.000000D+00 E= 4.729613D+00
MO Center= 3.2D-01, 2.4D-01, -4.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.511773 7 C s 39 7.441090 2 C s
56 -7.078524 2 C dyy 93 -6.196670 4 C s
122 6.205055 5 C s 199 -6.021393 7 C dxy
64 5.835619 3 C s 151 -5.559365 6 C s
126 -5.437448 5 C s 143 5.418743 5 C dyy
Vector 242 Occ=0.000000D+00 E= 4.839222D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.889447 4 C s 126 2.661496 5 C s
244 2.610376 10 H s 159 2.466991 6 C s
264 -2.358626 12 H s 83 2.150390 3 C dxy
188 -2.145563 7 C s 68 -2.036164 3 C s
160 -2.004158 6 C px 189 -1.921785 7 C px
Vector 243 Occ=0.000000D+00 E= 4.882456D+00
MO Center= 4.1D-01, 7.9D-01, -5.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.615769 3 C s 188 -4.731919 7 C s
155 -4.451246 6 C s 43 4.325860 2 C s
130 4.108491 5 C s 170 3.699025 6 C dxy
83 -3.315853 3 C dxy 40 -2.488520 2 C px
101 -2.473111 4 C s 274 2.231761 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068442D+00
MO Center= 9.3D-01, -2.0D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.949467 6 C dxy 39 -2.184364 2 C s
274 1.991268 13 H s 264 -1.952228 12 H s
35 1.733474 2 C s 199 1.728398 7 C dxy
254 -1.686179 11 H s 130 -1.673882 5 C s
101 -1.638611 4 C s 85 -1.554687 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187892D+00
MO Center= -2.1D+00, 9.4D-02, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.516562 1 O pz 5 -1.220966 1 O pz
13 -1.070583 1 O pz 46 -0.773326 2 C pz
17 0.547785 1 O pz 212 0.387431 8 O pz
75 0.367733 3 C pz 191 0.340820 7 C pz
208 -0.326299 8 O pz 42 0.304332 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231093D+00
MO Center= 4.8D-01, 5.7D-01, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.582305 2 C s 159 -4.998176 6 C s
189 2.065057 7 C px 37 -1.926455 2 C py
54 -1.848368 2 C dxy 66 -1.636466 3 C py
190 -1.392848 7 C py 131 -1.370696 5 C px
199 1.281883 7 C dxy 74 1.249561 3 C py
Vector 247 Occ=0.000000D+00 E= 5.256681D+00
MO Center= 9.9D-01, 9.7D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.134319 5 C s 73 -1.665467 3 C px
161 -1.649977 6 C py 65 1.462186 3 C px
131 -1.451550 5 C px 83 -1.396042 3 C dxy
94 1.391222 4 C px 112 -1.275326 4 C dxy
74 1.260437 3 C py 64 1.195276 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314738D+00
MO Center= -8.5D-01, -1.9D+00, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541219 8 O pz 191 -1.345456 7 C pz
208 -1.230962 8 O pz 46 1.084980 2 C pz
216 -1.058828 8 O pz 220 0.708291 8 O pz
162 0.687825 6 C pz 75 -0.554844 3 C pz
9 -0.430875 1 O pz 187 0.413182 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363490D+00
MO Center= 1.2D+00, 6.4D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.126241 2 C s 114 -3.859968 4 C dyy
159 -3.632726 6 C s 140 3.319456 5 C dxx
254 2.952238 11 H s 83 -2.604466 3 C dxy
85 2.490996 3 C dyy 170 2.499900 6 C dxy
264 -2.327063 12 H s 93 -2.256977 4 C s
Vector 250 Occ=0.000000D+00 E= 5.384087D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.000122 5 C dxx 112 3.811642 4 C dxy
264 3.246906 12 H s 254 -2.946538 11 H s
172 2.838959 6 C dyy 43 2.522746 2 C s
159 -2.446560 6 C s 122 -2.123784 5 C s
141 -2.058218 5 C dxy 114 2.026446 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641953D+00
MO Center= -5.0D-01, -1.5D+00, 3.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.857655 7 C s 43 4.052665 2 C s
185 -3.922574 7 C px 189 3.722451 7 C px
159 -3.641517 6 C s 41 3.582641 2 C py
160 3.467192 6 C px 72 -3.365731 3 C s
156 -3.288514 6 C px 155 2.368938 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904139D+00
MO Center= -1.9D+00, 3.1D-01, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.927728 7 C s 186 3.135014 7 C py
40 -2.995555 2 C px 155 -2.767818 6 C s
68 2.698469 3 C s 188 -2.637215 7 C s
39 -2.477328 2 C s 83 -2.396900 3 C dxy
43 2.342967 2 C s 69 2.114722 3 C px
Vector 253 Occ=0.000000D+00 E= 6.270911D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.116663 3 C dxy 72 2.026985 3 C s
188 -1.948582 7 C s 56 -1.875241 2 C dyy
68 -1.880874 3 C s 159 1.819376 6 C s
101 -1.606717 4 C s 7 -1.442349 1 O px
97 1.405992 4 C s 8 1.372123 1 O py
Vector 254 Occ=0.000000D+00 E= 6.537474D+00
MO Center= -7.7D-01, -1.6D+00, 6.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.593971 3 C s 199 -4.512039 7 C dxy
39 4.259997 2 C s 101 4.020831 4 C s
155 3.877628 6 C s 43 -3.721336 2 C s
184 -3.319791 7 C s 40 3.295823 2 C px
170 -2.987909 6 C dxy 126 -2.837161 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037849D+00
MO Center= -1.3D+00, -1.2D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.325650 8 O dxz 22 1.260188 1 O dyz
28 -0.747514 1 O dyz 225 -0.680256 8 O dyz
229 -0.676836 8 O dxz 231 0.343121 8 O dyz
200 0.301731 7 C dxz 242 0.177960 9 H pz
171 0.163001 6 C dxz 13 -0.137463 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069830D+00
MO Center= -1.6D+00, -6.9D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.480168 1 O dyz 223 -0.973687 8 O dxz
28 -0.914534 1 O dyz 225 0.756905 8 O dyz
57 0.562403 2 C dyz 229 0.518429 8 O dxz
20 0.411836 1 O dxz 231 -0.409181 8 O dyz
200 -0.392541 7 C dxz 84 0.307588 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094289D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.855671 1 O dxz 26 -1.187980 1 O dxz
55 -0.569209 2 C dxz 223 0.458308 8 O dxz
22 -0.384128 1 O dyz 225 0.312698 8 O dyz
28 0.254567 1 O dyz 229 -0.254922 8 O dxz
13 -0.240592 1 O pz 86 -0.236579 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143678D+00
MO Center= -7.5D-01, -2.1D+00, 6.6D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.340200 7 C dxy 170 1.883540 6 C dxy
130 1.452517 5 C s 56 1.438824 2 C dyy
68 -1.187859 3 C s 126 -1.168526 5 C s
83 -1.146299 3 C dxy 198 -1.085730 7 C dxx
112 -1.035712 4 C dxy 226 0.946636 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.296144D+00
MO Center= -8.6D-01, -1.9D+00, 7.5D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.689410 8 O dyz 231 -1.222763 8 O dyz
223 0.929261 8 O dxz 202 -0.849760 7 C dyz
229 -0.671611 8 O dxz 55 0.549643 2 C dxz
20 -0.540142 1 O dxz 200 -0.494621 7 C dxz
216 -0.477831 8 O pz 26 0.433083 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398330D+00
MO Center= -1.9D+00, -2.5D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.180477 1 O s 184 -1.733411 7 C s
54 1.646615 2 C dxy 12 1.586326 1 O py
188 1.494276 7 C s 234 -1.370687 9 H s
19 -1.346935 1 O dxy 39 -1.331342 2 C s
101 -1.310474 4 C s 25 1.193166 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507971D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.586079 1 O s 40 2.149666 2 C px
35 -2.047958 2 C s 68 -1.950679 3 C s
11 1.801183 1 O px 53 -1.781906 2 C dxx
244 -1.556991 10 H s 130 1.491415 5 C s
85 1.434127 3 C dyy 64 1.391218 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571427D+00
MO Center= -1.2D+00, -1.3D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.568120 6 C s 54 2.485712 2 C dxy
201 1.567567 7 C dyy 43 -1.380483 2 C s
101 -1.319116 4 C s 155 -1.216884 6 C s
198 -1.208599 7 C dxx 39 1.144987 2 C s
25 1.123664 1 O dxy 19 -1.106650 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634588D+00
MO Center= -1.7D+00, -6.4D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.728938 8 O s 184 3.851182 7 C s
155 -3.466859 6 C s 39 -3.273755 2 C s
10 -3.144970 1 O s 186 3.137937 7 C py
43 -2.481552 2 C s 101 2.429102 4 C s
126 2.169033 5 C s 234 2.041969 9 H s
Vector 264 Occ=0.000000D+00 E= 7.720922D+00
MO Center= -1.6D+00, -8.4D-01, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.812374 8 O s 68 6.077055 3 C s
155 -5.679954 6 C s 39 -5.562397 2 C s
184 4.834660 7 C s 40 -4.566270 2 C px
186 4.285392 7 C py 130 -3.985078 5 C s
10 -3.839388 1 O s 188 3.712560 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777739D+00
MO Center= 8.6D-01, 7.4D-01, -9.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.828643 4 C s 64 3.604068 3 C s
122 3.537151 5 C s 39 2.826624 2 C s
97 2.731103 4 C s 151 2.480403 6 C s
126 2.247281 5 C s 155 2.071534 6 C s
101 1.981818 4 C s 35 1.852407 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883262D+00
MO Center= 4.7D-01, 3.6D-01, -5.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.940810 3 C s 39 3.863247 2 C s
151 -3.468682 6 C s 122 -3.301645 5 C s
35 3.238951 2 C s 126 -2.853022 5 C s
68 2.101500 3 C s 155 -1.916330 6 C s
81 -1.704122 3 C dzz 76 -1.689848 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932427D+00
MO Center= 2.8D-01, -2.0D-01, -4.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.659121 7 C s 93 -3.224374 4 C s
39 3.086493 2 C s 184 2.851047 7 C s
151 2.813837 6 C s 35 2.674776 2 C s
155 2.611048 6 C s 101 2.393328 4 C s
188 2.319290 7 C s 195 -2.084864 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090323D+00
MO Center= 5.7D-01, 1.5D-01, -6.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.075283 7 C s 188 -5.440285 7 C s
97 5.150281 4 C s 101 -4.575011 4 C s
39 -3.623798 2 C s 180 3.466845 7 C s
93 3.274656 4 C s 43 3.181589 2 C s
155 -3.100899 6 C s 130 3.012254 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134254D+00
MO Center= 4.9D-01, 3.2D-01, -6.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.142740 6 C s 43 -6.022779 2 C s
68 -5.913376 3 C s 39 5.663426 2 C s
130 -5.687609 5 C s 155 -4.770249 6 C s
126 4.476259 5 C s 72 3.669346 3 C s
64 -2.869682 3 C s 45 2.846028 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231536D+00
MO Center= 6.8D-01, 3.3D-01, -7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.842824 4 C s 126 -6.806155 5 C s
68 -6.756471 3 C s 184 -6.730199 7 C s
155 6.439532 6 C s 39 6.361028 2 C s
130 3.068248 5 C s 101 -2.851113 4 C s
188 -2.762068 7 C s 43 2.595483 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791312D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.817755 1 O s 10 5.400379 1 O s
43 3.864168 2 C s 209 3.675778 8 O s
213 3.049810 8 O s 159 -3.029973 6 C s
18 -2.919153 1 O dxx 23 -2.927836 1 O dzz
21 -2.909528 1 O dyy 14 -2.804430 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808558D+01
MO Center= -1.1D+00, -1.6D+00, 9.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.612352 8 O s 209 6.489734 8 O s
39 -4.930761 2 C s 10 -4.439467 1 O s
184 4.294454 7 C s 155 -3.997427 6 C s
68 3.668887 3 C s 6 -3.440033 1 O s
186 3.425048 7 C py 126 3.080692 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478994D+01
MO Center= 7.7D-01, 3.5D-01, -8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.153606 2 C s 151 2.990692 6 C s
155 2.965507 6 C s 93 2.928306 4 C s
64 2.678004 3 C s 122 2.680160 5 C s
97 2.650640 4 C s 68 2.540876 3 C s
126 2.541674 5 C s 184 2.382227 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594800D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.556388 4 C s 155 -5.073786 6 C s
151 -4.211831 6 C s 93 3.804985 4 C s
101 -3.724071 4 C s 188 -3.457243 7 C s
147 3.124488 6 C s 89 -2.937506 4 C s
159 2.767193 6 C s 64 2.250966 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599967D+01
MO Center= 2.1D-01, 7.8D-01, -3.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.494457 6 C s 68 6.143835 3 C s
184 -5.585703 7 C s 155 4.548702 6 C s
64 4.361645 3 C s 72 -4.077161 3 C s
101 4.068873 4 C s 60 -3.444115 3 C s
97 -3.341185 4 C s 126 -3.329784 5 C s
Vector 276 Occ=0.000000D+00 E= 3.603623D+01
MO Center= 1.1D+00, -2.6D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.335215 5 C s 43 5.810515 2 C s
130 5.585556 5 C s 184 5.443358 7 C s
122 -4.379155 5 C s 188 -4.104612 7 C s
180 3.681613 7 C s 118 3.434004 5 C s
39 -3.066405 2 C s 176 -2.918080 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613772D+01
MO Center= -1.1D-01, 2.8D-01, -7.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.982005 2 C s 130 -6.055867 5 C s
188 5.422086 7 C s 43 -5.376758 2 C s
35 4.416670 2 C s 31 -3.603529 2 C s
155 -3.286671 6 C s 101 3.100436 4 C s
53 -2.870008 2 C dxx 97 -2.864928 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666216D+01
MO Center= 2.5D-01, 2.5D-01, -3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.160831 2 C s 184 -4.912857 7 C s
68 -4.296531 3 C s 64 -3.165346 3 C s
35 3.130734 2 C s 155 2.930726 6 C s
180 -2.835431 7 C s 151 2.766771 6 C s
97 2.741020 4 C s 93 2.710219 4 C s
Vector 279 Occ=0.000000D+00 E= 6.725371D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.473249 8 O s 209 3.857363 8 O s
6 3.601157 1 O s 10 3.532167 1 O s
205 -3.247301 8 O s 43 3.199800 2 C s
2 -2.869990 1 O s 159 -2.618710 6 C s
14 -2.312299 1 O s 188 2.155206 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813234D+01
MO Center= -1.6D+00, -8.0D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.297269 8 O s 10 6.229861 1 O s
39 5.609496 2 C s 184 -4.351756 7 C s
155 4.077595 6 C s 43 4.054738 2 C s
68 -4.072493 3 C s 6 3.850647 1 O s
186 -3.396943 7 C py 40 3.354081 2 C px
center of mass
--------------
x = -0.06276427 y = -0.07746919 z = -0.02418450
moments of inertia (a.u.)
------------------
602.913356292600 -100.788933389567 64.169794749222
-100.788933389567 728.834710521049 10.949284437120
64.169794749222 10.949284437120 1320.301047007312
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.303224 0.274583 0.274583 -0.245943
1 0 1 0 2.095183 1.021699 1.021699 0.051785
1 0 0 1 -0.024644 0.847912 0.847912 -1.720467
2 2 0 0 -42.724497 -222.173516 -222.173516 401.622535
2 1 1 0 -7.536096 -26.860443 -26.860443 46.184790
2 1 0 1 0.319194 17.960323 17.960323 -35.601451
2 0 2 0 -48.015930 -188.307419 -188.307419 328.598908
2 0 1 1 0.644617 2.877687 2.877687 -5.110757
2 0 0 2 -39.985403 -21.606079 -21.606079 3.226755
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.173353 0.461891 0.322226 -0.000381 0.000340 -0.000116
2 C -1.550036 0.522848 0.102138 0.000163 -0.000469 -0.000522
3 C -0.268943 2.793892 0.002453 0.000365 -0.000263 0.000402
4 C 2.372691 2.905065 -0.242295 -0.000009 0.000351 -0.000240
5 C 3.681697 0.624591 -0.367551 -0.000229 -0.000147 0.000216
6 C 2.415927 -1.674625 -0.248654 0.000042 0.000034 0.000198
7 C -0.278128 -1.902476 0.003841 -0.000787 -0.000521 0.000163
8 O -1.441062 -3.986822 0.126864 0.000595 0.000948 0.000147
9 H -4.743998 2.185268 0.322348 0.000035 -0.000251 -0.000057
10 H -1.350862 4.542602 0.114039 -0.000041 0.000033 0.000211
11 H 3.338497 4.704903 -0.329193 -0.000034 -0.000189 -0.000072
12 H 5.724890 0.636035 -0.565865 0.000163 -0.000055 -0.000132
13 H 3.461602 -3.433340 -0.354098 0.000117 0.000187 -0.000198
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.07 |
----------------------------------------
| WALL | 0.00 | 6.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -382.25275101 -1.6D-05 0.00111 0.00018 0.00710 0.03392 907.6
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39345 0.00033
2 Stretch 1 9 0.96067 -0.00025
3 Stretch 2 3 1.38082 0.00008
4 Stretch 2 7 1.45014 -0.00037
5 Stretch 3 4 1.40511 -0.00007
6 Stretch 3 10 1.08977 0.00006
7 Stretch 4 5 1.39303 -0.00008
8 Stretch 4 11 1.08187 -0.00018
9 Stretch 5 6 1.39031 -0.00023
10 Stretch 5 12 1.08631 0.00017
11 Stretch 6 7 1.43695 0.00015
12 Stretch 6 13 1.08418 -0.00009
13 Stretch 7 8 1.26473 -0.00111
14 Bend 1 2 3 120.82721 -0.00001
15 Bend 1 2 7 116.41689 0.00009
16 Bend 2 1 9 106.92873 0.00004
17 Bend 2 3 4 121.89734 0.00010
18 Bend 2 3 10 118.62333 -0.00007
19 Bend 2 7 6 112.92685 0.00001
20 Bend 2 7 8 122.96760 0.00002
21 Bend 3 2 7 122.75467 -0.00008
22 Bend 3 4 5 117.56920 -0.00008
23 Bend 3 4 11 120.71418 0.00008
24 Bend 4 3 10 119.47920 -0.00004
25 Bend 4 5 6 121.09086 -0.00001
26 Bend 4 5 12 119.64950 0.00004
27 Bend 5 4 11 121.71662 0.00001
28 Bend 5 6 7 123.75352 0.00005
29 Bend 5 6 13 120.19834 -0.00014
30 Bend 6 5 12 119.25948 -0.00003
31 Bend 6 7 8 124.10551 -0.00003
32 Bend 7 6 13 116.04771 0.00009
33 Torsion 1 2 3 4 -179.40998 0.00010
34 Torsion 1 2 3 10 0.46262 0.00005
35 Torsion 1 2 7 6 179.40856 -0.00007
36 Torsion 1 2 7 8 -0.52410 -0.00005
37 Torsion 2 3 4 5 -0.39231 -0.00008
38 Torsion 2 3 4 11 179.59436 -0.00008
39 Torsion 2 7 6 5 0.46572 0.00002
40 Torsion 2 7 6 13 -179.29678 0.00008
41 Torsion 3 2 1 9 1.76869 0.00004
42 Torsion 3 2 7 6 -0.99408 -0.00010
43 Torsion 3 2 7 8 179.07326 -0.00009
44 Torsion 3 4 5 6 -0.13812 -0.00001
45 Torsion 3 4 5 12 179.71587 -0.00003
46 Torsion 4 3 2 7 1.00995 0.00014
47 Torsion 4 5 6 7 0.07239 0.00003
48 Torsion 4 5 6 13 179.82551 -0.00003
49 Torsion 5 4 3 10 179.73615 -0.00003
50 Torsion 5 6 7 8 -179.60251 0.00001
51 Torsion 6 5 4 11 179.87535 -0.00001
52 Torsion 7 2 1 9 -178.62564 0.00001
53 Torsion 7 2 3 10 -179.11745 0.00009
54 Torsion 7 6 5 12 -179.78216 0.00006
55 Torsion 8 7 6 13 0.63499 0.00007
56 Torsion 10 3 4 11 -0.27719 -0.00003
57 Torsion 11 4 5 12 -0.27065 -0.00003
58 Torsion 12 5 6 13 -0.02904 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12255E-06
Largest S eigenvalue : 6.79769E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.80D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 233.3
Time prior to 1st pass: 233.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527402625 -7.19D+02 3.42D-04 1.15D-04 235.0
d= 0,ls=0.0,diis 2 -382.2527579408 -1.77D-05 3.15D-05 1.63D-06 236.6
d= 0,ls=0.0,diis 3 -382.2527579423 -1.52D-09 2.15D-05 2.40D-06 238.2
d= 0,ls=0.0,diis 4 -382.2527581591 -2.17D-07 1.11D-05 3.63D-07 239.9
d= 0,ls=0.0,diis 5 -382.2527581935 -3.44D-08 4.37D-06 8.44D-08 241.5
Total DFT energy = -382.252758193502
One electron energy = -1198.387836493783
Coulomb energy = 530.876282672741
Exchange-Corr. energy = -51.869979247110
Nuclear repulsion energy = 337.128774874650
Numeric. integr. density = 57.999996775691
Total iterative time = 8.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899658D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463274 1 O s
10 0.038656 1 O s 43 0.030221 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887399D+01
MO Center= -7.6D-01, -2.1D+00, 6.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463343 8 O s
213 0.045701 8 O s 39 -0.025837 2 C s
155 -0.025133 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005315D+01
MO Center= -8.2D-01, 2.8D-01, 5.3D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565169 2 C s 31 0.452667 2 C s
39 0.059349 2 C s 35 0.033838 2 C s
188 0.028791 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004257D+01
MO Center= -1.5D-01, -1.0D+00, 6.7D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565185 7 C s 176 0.452857 7 C s
184 0.050925 7 C s 180 0.034709 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001405D+01
MO Center= -1.4D-01, 1.5D+00, -1.8D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565037 3 C s 60 0.452624 3 C s
159 -0.045608 6 C s 68 0.042230 3 C s
64 0.038585 3 C s 155 0.027459 6 C s
101 0.026844 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000835D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564628 5 C s 118 0.452363 5 C s
126 0.046982 5 C s 130 -0.043902 5 C s
43 -0.042285 2 C s 122 0.036768 5 C s
188 0.030510 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000155D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564566 4 C s 89 0.452283 4 C s
97 0.044061 4 C s 93 0.037980 4 C s
188 -0.035057 7 C s 101 -0.033276 4 C s
Vector 8 Occ=2.000000D+00 E=-9.986995D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044495 6 C s 151 0.036790 6 C s
159 -0.025299 6 C s
Vector 9 Occ=2.000000D+00 E=-8.942970D-01
MO Center= -2.0D+00, 3.8D-01, 1.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508237 1 O s 10 0.349994 1 O s
2 -0.172156 1 O s 35 0.129434 2 C s
39 0.123361 2 C s 1 -0.111603 1 O s
233 0.093493 9 H s 40 0.069936 2 C px
68 -0.067493 3 C s 36 -0.066483 2 C px
Vector 10 Occ=2.000000D+00 E=-7.914169D-01
MO Center= -5.7D-01, -1.7D+00, 4.4D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459623 8 O s 213 0.358356 8 O s
180 0.208306 7 C s 184 0.168445 7 C s
205 -0.159297 8 O s 204 -0.103289 8 O s
176 -0.097318 7 C s 39 -0.092813 2 C s
211 0.090931 8 O py 151 0.084385 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677648D-01
MO Center= 6.9D-01, 6.0D-01, -7.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248509 4 C s 64 0.245048 3 C s
122 0.238576 5 C s 151 0.169059 6 C s
35 0.156997 2 C s 209 -0.107438 8 O s
97 0.097102 4 C s 213 -0.097296 8 O s
89 -0.093848 4 C s 60 -0.089910 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705688D-01
MO Center= 6.0D-01, 4.0D-01, -7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268673 3 C s 122 -0.263618 5 C s
151 -0.238517 6 C s 35 0.210546 2 C s
155 -0.108711 6 C s 68 0.107565 3 C s
6 -0.101673 1 O s 60 -0.101966 3 C s
118 0.097260 5 C s 126 -0.095969 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433381D-01
MO Center= 3.7D-01, 2.8D-01, -5.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272224 4 C s 35 -0.218979 2 C s
180 -0.219106 7 C s 151 -0.180250 6 C s
209 0.161245 8 O s 213 0.145201 8 O s
39 -0.110335 2 C s 155 -0.109950 6 C s
89 -0.100792 4 C s 182 -0.097128 7 C py
Vector 14 Occ=2.000000D+00 E=-4.536360D-01
MO Center= -3.1D-01, 3.1D-01, 6.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.209407 2 C s 151 0.194821 6 C s
64 0.188395 3 C s 68 0.157043 3 C s
35 -0.154910 2 C s 189 0.154859 7 C px
188 0.148955 7 C s 7 -0.138286 1 O px
159 -0.134832 6 C s 8 0.129982 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160088D-01
MO Center= 5.4D-01, 3.5D-01, -6.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226341 7 C s 93 0.201600 4 C s
122 -0.195403 5 C s 65 0.125078 3 C px
152 -0.124000 6 C px 37 -0.121559 2 C py
209 -0.121769 8 O s 213 -0.104533 8 O s
264 -0.104522 12 H s 35 -0.103214 2 C s
Vector 16 Occ=2.000000D+00 E=-3.714015D-01
MO Center= -2.3D-01, 4.8D-01, -1.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161127 1 O px 36 -0.149955 2 C px
151 0.146521 6 C s 8 -0.144982 1 O py
130 0.132943 5 C s 66 0.131850 3 C py
234 -0.125032 9 H s 11 0.118671 1 O px
95 0.115733 4 C py 274 0.113011 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204853D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157695 4 C px 123 0.149733 5 C px
180 0.138770 7 C s 65 -0.135064 3 C px
254 0.129353 11 H s 188 0.122829 7 C s
8 0.119027 1 O py 264 0.118675 12 H s
90 0.113118 4 C px 119 0.108061 5 C px
Vector 18 Occ=2.000000D+00 E=-3.005948D-01
MO Center= 6.5D-03, 3.5D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.161002 2 C py 66 -0.147043 3 C py
7 0.144528 1 O px 11 0.114933 1 O px
181 0.115335 7 C px 180 -0.113592 7 C s
33 0.111822 2 C py 93 0.112117 4 C s
244 -0.106595 10 H s 62 -0.104458 3 C py
Vector 19 Occ=2.000000D+00 E=-2.638695D-01
MO Center= 5.3D-01, 3.8D-01, -6.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.148756 6 C px 66 0.145400 3 C py
244 0.140653 10 H s 35 -0.131217 2 C s
95 -0.122582 4 C py 274 -0.115333 13 H s
130 0.113123 5 C s 243 0.110645 10 H s
36 -0.107311 2 C px 180 0.106979 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453970D-01
MO Center= -1.0D+00, 1.4D-01, 8.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.266064 1 O pz 13 0.229937 1 O pz
38 0.193631 2 C pz 5 0.181880 1 O pz
183 0.127906 7 C pz 34 0.125049 2 C pz
67 0.108328 3 C pz 42 0.106721 2 C pz
179 0.081657 7 C pz 212 0.080035 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.433825D-01
MO Center= 3.8D-01, 2.1D-01, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.165737 1 O py 153 0.164079 6 C py
10 -0.159886 1 O s 124 -0.136462 5 C py
123 -0.122196 5 C px 159 0.120368 6 C s
6 -0.118293 1 O s 12 0.118716 1 O py
4 0.116540 1 O py 95 0.115681 4 C py
Vector 22 Occ=2.000000D+00 E=-2.214206D-01
MO Center= -8.2D-01, -6.1D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271519 4 C s 188 -0.267411 7 C s
43 0.251669 2 C s 211 -0.206995 8 O py
213 0.195549 8 O s 8 -0.178813 1 O py
209 0.150846 8 O s 215 -0.150344 8 O py
10 0.145652 1 O s 207 -0.145618 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960734D-01
MO Center= 8.0D-01, -4.2D-02, -8.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152363 4 C px 181 0.148734 7 C px
123 0.145134 5 C px 65 0.140589 3 C px
152 -0.131992 6 C px 156 -0.122976 6 C px
264 0.120217 12 H s 7 0.118039 1 O px
211 -0.114216 8 O py 274 -0.112395 13 H s
Vector 24 Occ=2.000000D+00 E=-1.814229D-01
MO Center= -6.2D-02, -4.3D-01, -4.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167008 7 C py 211 -0.166008 8 O py
37 -0.150252 2 C py 213 0.142802 8 O s
210 -0.133389 8 O px 124 0.132247 5 C py
153 -0.130416 6 C py 207 -0.118578 8 O py
215 -0.118580 8 O py 178 0.116174 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793526D-01
MO Center= -3.6D-01, -1.3D-01, 8.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.269882 1 O pz 13 0.243883 1 O pz
5 0.185269 1 O pz 183 -0.142332 7 C pz
125 -0.141437 5 C pz 154 -0.139548 6 C pz
212 -0.127850 8 O pz 96 -0.112870 4 C pz
216 -0.108592 8 O pz 158 -0.102806 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.434803D-01
MO Center= 2.0D-01, -2.8D-01, -2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241974 8 O pz 216 0.213963 8 O pz
96 -0.184349 4 C pz 183 0.170804 7 C pz
208 0.166314 8 O pz 67 -0.144875 3 C pz
100 -0.138946 4 C pz 125 -0.127858 5 C pz
92 -0.121860 4 C pz 71 -0.114854 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.370346D-02
MO Center= 3.8D-01, 3.6D-01, -5.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219457 3 C pz 71 0.197151 3 C pz
125 -0.193564 5 C pz 154 -0.185664 6 C pz
129 -0.173483 5 C pz 9 -0.164559 1 O pz
13 -0.159156 1 O pz 158 -0.156381 6 C pz
63 0.146410 3 C pz 38 0.140018 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.384538D-02
MO Center= -5.7D-01, -1.8D+00, 4.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.994541 2 C s 159 -0.915528 6 C s
189 0.459031 7 C px 210 0.343728 8 O px
214 0.334421 8 O px 190 -0.278820 7 C py
160 0.256687 6 C px 72 -0.239950 3 C s
206 0.240500 8 O px 130 0.218134 5 C s
Vector 29 Occ=2.000000D+00 E=-6.408942D-03
MO Center= 8.3D-02, -3.8D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248326 8 O pz 216 0.237555 8 O pz
100 0.203626 4 C pz 42 -0.197556 2 C pz
96 0.192823 4 C pz 38 -0.177550 2 C pz
158 -0.174636 6 C pz 208 0.171190 8 O pz
154 -0.164379 6 C pz 162 -0.147049 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.474215D-02
MO Center= -7.9D-01, 3.3D+00, 4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.831663 2 C s 246 -3.573187 10 H s
130 3.245132 5 C s 256 -2.445429 11 H s
159 -2.384457 6 C s 74 2.046940 3 C py
101 1.896310 4 C s 73 -1.600649 3 C px
72 1.465547 3 C s 188 -1.389420 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050375D-01
MO Center= 1.8D+00, 1.8D+00, -2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.979064 7 C s 159 5.506455 6 C s
130 4.342019 5 C s 160 -3.984172 6 C px
266 -3.857073 12 H s 189 -3.671726 7 C px
256 -3.664032 11 H s 72 3.042931 3 C s
43 -2.919575 2 C s 131 2.930321 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189321D-01
MO Center= 2.0D+00, 9.7D-01, -2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.954843 7 C s 43 -7.630132 2 C s
256 5.877652 11 H s 101 5.748933 4 C s
102 -5.587937 4 C px 131 5.344700 5 C px
266 -5.361818 12 H s 130 -4.354201 5 C s
103 -4.202471 4 C py 72 -4.059959 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350636D-01
MO Center= 1.1D+00, -6.3D-02, -1.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.283923 2 C s 159 -10.379817 6 C s
130 9.832511 5 C s 276 -7.732180 13 H s
246 -7.213017 10 H s 161 -6.650226 6 C py
131 -6.130659 5 C px 44 6.003452 2 C px
45 -5.831945 2 C py 73 -5.540654 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493709D-01
MO Center= 9.8D-01, 7.4D-01, -1.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.219835 5 C s 72 7.632781 3 C s
266 -7.024095 12 H s 256 6.972814 11 H s
43 -6.739158 2 C s 103 -6.528013 4 C py
131 6.548385 5 C px 246 -6.095944 10 H s
276 5.779955 13 H s 160 -3.996802 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572263D-01
MO Center= 2.6D-01, 5.3D-01, -4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.307194 3 C pz 46 -0.759642 2 C pz
162 0.718994 6 C pz 133 -0.517226 5 C pz
104 -0.467114 4 C pz 42 -0.367467 2 C pz
158 0.253559 6 C pz 72 0.241327 3 C s
17 0.220373 1 O pz 38 -0.213917 2 C pz
Vector 36 Occ=0.000000D+00 E= 1.782384D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.001408 4 C pz 133 -1.582134 5 C pz
75 -0.951156 3 C pz 162 0.451743 6 C pz
187 0.302287 7 C pz 129 -0.246458 5 C pz
100 0.196273 4 C pz 183 0.193101 7 C pz
46 0.189041 2 C pz 125 -0.184020 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852434D-01
MO Center= -6.6D-01, -3.7D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.041920 6 C s 101 -8.130657 4 C s
130 -7.522087 5 C s 44 -5.601031 2 C px
73 5.505739 3 C px 188 4.366298 7 C s
45 3.970408 2 C py 161 3.834490 6 C py
246 3.519977 10 H s 72 3.246231 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888999D-01
MO Center= 1.4D+00, 1.2D+00, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -1.079823 7 C s 130 1.043802 5 C s
133 0.884431 5 C pz 75 0.632267 3 C pz
44 0.516414 2 C px 43 0.474884 2 C s
101 -0.383517 4 C s 46 -0.380202 2 C pz
100 -0.307710 4 C pz 161 -0.296638 6 C py
Vector 39 Occ=0.000000D+00 E= 2.005775D-01
MO Center= -1.6D+00, 5.6D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.186299 4 C s 188 28.735275 7 C s
43 -17.349744 2 C s 159 -15.169233 6 C s
73 -12.696881 3 C px 72 -10.518685 3 C s
130 -10.490950 5 C s 189 9.464805 7 C px
102 -9.115006 4 C px 44 -6.816562 2 C px
Vector 40 Occ=0.000000D+00 E= 2.117882D-01
MO Center= 4.5D-02, 4.3D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.944419 2 C s 130 15.760876 5 C s
188 -15.530388 7 C s 101 -10.998037 4 C s
131 -7.514565 5 C px 44 6.177980 2 C px
103 6.006402 4 C py 190 -5.457820 7 C py
102 5.026484 4 C px 256 -4.443958 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126976D-01
MO Center= 6.4D-01, 4.2D-01, -9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.670544 2 C s 75 1.549828 3 C pz
101 -1.201012 4 C s 188 -1.172387 7 C s
130 1.033087 5 C s 162 -0.942022 6 C pz
131 -0.909036 5 C px 104 -0.667153 4 C pz
190 -0.644839 7 C py 103 0.618439 4 C py
Vector 42 Occ=0.000000D+00 E= 2.193125D-01
MO Center= 2.3D+00, 1.7D+00, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.076291 7 C s 159 -11.364426 6 C s
72 -10.270714 3 C s 160 9.112507 6 C px
189 7.358848 7 C px 102 -7.245487 4 C px
130 -7.063607 5 C s 256 6.486540 11 H s
266 5.687840 12 H s 132 5.517621 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219825D-01
MO Center= 4.2D-01, 2.9D+00, -4.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.592506 5 C s 43 21.369393 2 C s
188 -21.068958 7 C s 159 -9.798009 6 C s
131 -8.672001 5 C px 103 7.421560 4 C py
246 -6.926736 10 H s 74 6.031213 3 C py
44 5.741441 2 C px 45 -5.454901 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295812D-01
MO Center= -4.0D-02, -6.9D-02, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.235713 2 C pz 104 -0.851009 4 C pz
43 -0.577628 2 C s 162 0.521603 6 C pz
191 0.507840 7 C pz 101 0.428780 4 C s
100 0.360667 4 C pz 75 -0.329260 3 C pz
159 0.288667 6 C s 220 -0.271724 8 O pz
Vector 45 Occ=0.000000D+00 E= 2.364609D-01
MO Center= 1.5D+00, 6.5D-03, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.679326 2 C s 159 -18.026808 6 C s
131 -12.430294 5 C px 130 11.548791 5 C s
101 -9.531296 4 C s 188 -9.085964 7 C s
266 8.417021 12 H s 189 7.274584 7 C px
44 6.806310 2 C px 72 -6.734864 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417158D-01
MO Center= 1.2D+00, -8.2D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.625176 5 C s 72 26.386948 3 C s
159 24.429100 6 C s 73 18.400740 3 C px
102 15.250980 4 C px 101 -15.039093 4 C s
160 -12.731000 6 C px 43 -11.516852 2 C s
45 11.374447 2 C py 44 -10.224312 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555107D-01
MO Center= 8.4D-01, -5.3D-02, -9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.886782 4 C pz 133 -2.699418 5 C pz
191 2.420864 7 C pz 46 -1.426689 2 C pz
75 -1.010460 3 C pz 74 -0.528383 3 C py
159 0.525935 6 C s 103 0.518484 4 C py
187 -0.445349 7 C pz 100 -0.427006 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.594749D-01
MO Center= 7.0D-01, 1.1D+00, -9.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.856457 3 C s 43 13.545719 2 C s
74 13.170562 3 C py 103 -13.069495 4 C py
101 -11.530412 4 C s 130 -10.910718 5 C s
246 -7.006592 10 H s 256 6.264972 11 H s
102 6.119836 4 C px 161 -5.790157 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603377D-01
MO Center= 5.6D-01, -3.7D-01, -4.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.028551 2 C s 72 -20.101607 3 C s
189 17.150122 7 C px 101 -16.268062 4 C s
130 15.759301 5 C s 132 15.275397 5 C py
102 -14.163974 4 C px 159 -12.751343 6 C s
160 10.281447 6 C px 190 -6.874371 7 C py
Vector 50 Occ=0.000000D+00 E= 2.636147D-01
MO Center= 9.5D-02, 2.6D-01, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.796274 3 C pz 46 3.646209 2 C pz
104 1.897947 4 C pz 162 -1.640528 6 C pz
43 1.136240 2 C s 72 -0.999157 3 C s
189 0.810690 7 C px 132 0.789320 5 C py
102 -0.666253 4 C px 130 0.622722 5 C s
Vector 51 Occ=0.000000D+00 E= 2.706038D-01
MO Center= 1.3D+00, 5.0D-02, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.144176 2 C s 160 9.957971 6 C px
131 -8.242564 5 C px 276 -7.966603 13 H s
266 7.158603 12 H s 159 -6.558662 6 C s
103 6.327443 4 C py 44 5.370565 2 C px
161 -5.166454 6 C py 256 -5.021169 11 H s
Vector 52 Occ=0.000000D+00 E= 2.751991D-01
MO Center= 4.7D-01, 4.1D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.158050 4 C s 159 -13.770916 6 C s
130 -12.143887 5 C s 103 -10.237475 4 C py
72 9.931480 3 C s 43 -9.040413 2 C s
132 -7.473120 5 C py 131 6.210641 5 C px
188 5.747414 7 C s 256 5.732101 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811538D-01
MO Center= 4.6D-01, -5.0D-01, 7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -7.979197 7 C pz 46 7.382441 2 C pz
162 6.757402 6 C pz 133 -5.712465 5 C pz
75 -5.679069 3 C pz 104 5.275935 4 C pz
130 3.118923 5 C s 72 -2.106258 3 C s
131 -1.783918 5 C px 161 -1.463982 6 C py
Vector 54 Occ=0.000000D+00 E= 2.845682D-01
MO Center= 2.8D-01, 2.0D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.683001 5 C s 72 -18.130918 3 C s
102 -9.185873 4 C px 188 -8.983212 7 C s
159 8.709519 6 C s 161 -8.636873 6 C py
103 7.937314 4 C py 131 -7.926896 5 C px
132 7.593734 5 C py 43 -7.456756 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055407D-01
MO Center= 6.1D-01, -2.7D-01, -6.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.037580 6 C s 43 62.233684 2 C s
72 36.246386 3 C s 130 -32.843859 5 C s
102 29.959215 4 C px 189 27.718519 7 C px
132 -25.081119 5 C py 73 16.089161 3 C px
190 -15.603839 7 C py 103 -14.878871 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154480D-01
MO Center= 1.2D+00, -6.6D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.863931 4 C s 188 -49.369546 7 C s
159 -45.373912 6 C s 132 -42.464366 5 C py
130 40.391002 5 C s 160 -37.486751 6 C px
43 -30.662451 2 C s 161 -27.436487 6 C py
73 -15.171196 3 C px 45 -13.769607 2 C py
Vector 57 Occ=0.000000D+00 E= 3.266793D-01
MO Center= 1.1D-01, 1.9D-01, -4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.878140 4 C s 130 -44.173018 5 C s
188 39.220292 7 C s 43 -26.172645 2 C s
159 -25.766918 6 C s 103 -14.970933 4 C py
72 12.239712 3 C s 132 -9.672347 5 C py
131 9.524974 5 C px 189 8.319311 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385086D-01
MO Center= 1.6D-01, 3.2D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.351418 7 C s 72 -49.933930 3 C s
160 35.213020 6 C px 132 29.811684 5 C py
159 -29.782385 6 C s 102 -28.278386 4 C px
189 27.231609 7 C px 101 18.755925 4 C s
73 -16.921604 3 C px 161 13.324546 6 C py
Vector 59 Occ=0.000000D+00 E= 3.457699D-01
MO Center= 1.1D-01, 4.1D-01, 2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.054632 5 C s 43 43.018484 2 C s
159 -32.920616 6 C s 72 -29.868194 3 C s
188 -27.625915 7 C s 73 -21.627946 3 C px
44 19.592204 2 C px 45 -17.469162 2 C py
131 -11.603890 5 C px 103 11.417287 4 C py
Vector 60 Occ=0.000000D+00 E= 3.498354D-01
MO Center= 4.6D-01, -8.6D-03, -8.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.613341 5 C s 188 -3.473239 7 C s
43 2.513686 2 C s 133 -2.259569 5 C pz
104 2.138377 4 C pz 162 1.934037 6 C pz
75 -1.714155 3 C pz 159 -1.638171 6 C s
44 1.491667 2 C px 161 -1.017710 6 C py
Vector 61 Occ=0.000000D+00 E= 3.625874D-01
MO Center= -4.1D-01, 8.6D-01, 5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.576525 7 C s 43 50.642618 2 C s
101 -38.871152 4 C s 72 21.501799 3 C s
130 18.649111 5 C s 102 17.512786 4 C px
73 15.203463 3 C px 44 14.311791 2 C px
159 -13.126431 6 C s 132 -11.290045 5 C py
Vector 62 Occ=0.000000D+00 E= 3.810646D-01
MO Center= -1.7D+00, -1.2D-01, 9.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.737701 2 C pz 17 -2.202261 1 O pz
75 -1.731365 3 C pz 72 1.270553 3 C s
191 -1.230081 7 C pz 188 -1.203103 7 C s
43 0.888846 2 C s 132 -0.875829 5 C py
160 -0.720916 6 C px 102 0.658523 4 C px
Vector 63 Occ=0.000000D+00 E= 3.946829D-01
MO Center= -7.8D-02, 5.3D-01, 2.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.461511 7 C s 72 34.760101 3 C s
73 21.976542 3 C px 102 18.877149 4 C px
132 -17.821655 5 C py 160 -17.008543 6 C px
101 -15.742701 4 C s 43 14.216987 2 C s
161 -9.805245 6 C py 189 -8.445744 7 C px
Vector 64 Occ=0.000000D+00 E= 4.130332D-01
MO Center= 3.4D-01, 9.8D-02, -5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.132760 7 C s 72 -28.411114 3 C s
43 -25.632607 2 C s 132 25.485621 5 C py
102 -22.704327 4 C px 159 20.147524 6 C s
160 19.146445 6 C px 130 -14.303383 5 C s
74 -11.037349 3 C py 44 -6.472656 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160367D-01
MO Center= 9.8D-01, 1.2D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.854953 4 C s 102 -13.744025 4 C px
159 -13.184282 6 C s 73 -12.766099 3 C px
43 -12.261849 2 C s 131 10.923548 5 C px
72 -10.757147 3 C s 130 9.776060 5 C s
188 9.516703 7 C s 256 8.450289 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225952D-01
MO Center= -3.1D-01, 1.4D+00, 2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.564656 5 C s 103 20.163289 4 C py
188 -18.295715 7 C s 74 -16.901219 3 C py
72 -15.062026 3 C s 159 14.220412 6 C s
189 -10.745002 7 C px 256 -9.129240 11 H s
160 -8.983837 6 C px 43 -8.659428 2 C s
Vector 67 Occ=0.000000D+00 E= 4.357721D-01
MO Center= 6.4D-01, 2.3D-01, -7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.527553 5 C s 43 25.894454 2 C s
72 -23.900833 3 C s 159 -21.393532 6 C s
73 -16.963603 3 C px 131 -15.602582 5 C px
45 -12.057409 2 C py 188 -11.958158 7 C s
102 -9.176078 4 C px 44 9.010461 2 C px
Vector 68 Occ=0.000000D+00 E= 4.439840D-01
MO Center= 9.8D-01, -4.4D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.452218 5 C s 188 -13.805405 7 C s
43 12.527097 2 C s 159 -11.744475 6 C s
161 -11.718396 6 C py 131 -11.377228 5 C px
276 -8.183124 13 H s 45 -6.325084 2 C py
44 6.061872 2 C px 266 5.759493 12 H s
Vector 69 Occ=0.000000D+00 E= 4.542775D-01
MO Center= -1.3D-01, -1.6D+00, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.782875 5 C s 72 -20.330020 3 C s
43 17.888229 2 C s 101 -15.864113 4 C s
132 13.146944 5 C py 102 -11.676634 4 C px
188 -11.545407 7 C s 44 10.376782 2 C px
131 -10.013161 5 C px 160 9.882424 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813131D-01
MO Center= -1.7D+00, -3.2D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.073690 1 O s 130 -6.483669 5 C s
43 -4.973643 2 C s 235 -4.723139 9 H s
72 3.530369 3 C s 132 -3.366458 5 C py
102 3.284818 4 C px 103 -3.124581 4 C py
190 -2.674622 7 C py 217 2.607242 8 O s
Vector 71 Occ=0.000000D+00 E= 4.815038D-01
MO Center= -1.0D+00, -1.7D+00, 1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.176590 7 C pz 46 -6.253922 2 C pz
162 -3.197588 6 C pz 220 -2.994689 8 O pz
75 2.919060 3 C pz 188 -1.908069 7 C s
133 1.781491 5 C pz 160 -1.731196 6 C px
104 -1.704971 4 C pz 17 1.675011 1 O pz
Vector 72 Occ=0.000000D+00 E= 4.909148D-01
MO Center= -1.3D+00, -5.5D-01, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.006885 2 C s 101 -28.715636 4 C s
160 25.573399 6 C px 132 20.174921 5 C py
189 17.702618 7 C px 72 -16.254996 3 C s
188 16.322516 7 C s 190 -12.834564 7 C py
159 -10.665390 6 C s 14 -9.104481 1 O s
Vector 73 Occ=0.000000D+00 E= 4.969904D-01
MO Center= 2.7D-03, -9.1D-01, -5.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.766380 4 C s 159 -39.678655 6 C s
103 -18.245420 4 C py 130 -15.759739 5 C s
189 14.284124 7 C px 188 14.151764 7 C s
45 -13.519236 2 C py 132 -13.049341 5 C py
161 -9.055605 6 C py 43 -7.583078 2 C s
Vector 74 Occ=0.000000D+00 E= 5.062084D-01
MO Center= 4.6D-01, 1.8D-01, -6.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.198181 2 C s 101 -28.001042 4 C s
188 -24.701848 7 C s 130 22.841280 5 C s
131 -13.290572 5 C px 103 9.620622 4 C py
190 -6.794521 7 C py 102 6.449569 4 C px
44 6.286855 2 C px 266 5.589221 12 H s
Vector 75 Occ=0.000000D+00 E= 5.235408D-01
MO Center= 2.0D-02, -6.3D-03, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.584404 5 C s 188 -13.560900 7 C s
161 -13.289077 6 C py 189 -9.741770 7 C px
44 9.538127 2 C px 73 -7.825635 3 C px
101 6.583865 4 C s 45 -5.380783 2 C py
190 5.085400 7 C py 276 -4.852383 13 H s
Vector 76 Occ=0.000000D+00 E= 5.450619D-01
MO Center= 2.8D-01, -2.1D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.631020 7 C s 159 -20.059439 6 C s
101 19.611118 4 C s 189 12.710981 7 C px
73 -10.034417 3 C px 72 -9.605941 3 C s
45 -7.935889 2 C py 160 7.614636 6 C px
217 -5.483266 8 O s 102 -4.910717 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595767D-01
MO Center= 3.9D-01, 2.0D-01, -4.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.047942 7 C s 43 -30.356616 2 C s
130 -29.533593 5 C s 159 13.712842 6 C s
101 11.316514 4 C s 132 10.953155 5 C py
161 10.825905 6 C py 44 -9.952920 2 C px
72 -9.588452 3 C s 102 -9.315779 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703081D-01
MO Center= -1.8D-01, -7.6D-01, 9.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.997558 2 C s 159 -34.388392 6 C s
188 -14.690163 7 C s 189 14.141130 7 C px
190 -10.178477 7 C py 130 8.924087 5 C s
45 -7.450673 2 C py 132 -6.557949 5 C py
102 5.948255 4 C px 126 5.641014 5 C s
Vector 79 Occ=0.000000D+00 E= 5.959362D-01
MO Center= -1.9D-01, -2.3D-01, -2.4D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.108625 3 C s 14 -5.892078 1 O s
131 4.877804 5 C px 217 4.757749 8 O s
103 -4.446872 4 C py 39 4.295503 2 C s
74 4.285221 3 C py 44 -4.172863 2 C px
43 3.872290 2 C s 73 3.230526 3 C px
Vector 80 Occ=0.000000D+00 E= 6.007980D-01
MO Center= 6.2D-01, 2.3D-01, -7.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.128803 4 C s 43 -12.801651 2 C s
155 7.602875 6 C s 188 7.549257 7 C s
130 -7.332092 5 C s 184 6.071412 7 C s
68 -6.017719 3 C s 159 -5.291015 6 C s
217 -4.983322 8 O s 72 3.745947 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141487D-01
MO Center= 3.4D-01, 3.0D-01, -4.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.286568 2 C s 72 -8.442732 3 C s
189 7.900271 7 C px 184 7.793732 7 C s
14 -7.753748 1 O s 68 7.382782 3 C s
159 -6.480095 6 C s 160 6.192877 6 C px
39 6.024903 2 C s 130 5.814985 5 C s
Vector 82 Occ=0.000000D+00 E= 6.342193D-01
MO Center= 8.1D-01, 6.8D-01, -8.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.519704 2 C s 159 -7.740221 6 C s
160 7.044184 6 C px 101 -6.577101 4 C s
130 -5.678941 5 C s 189 5.500221 7 C px
131 -4.737122 5 C px 72 4.580152 3 C s
190 -4.278244 7 C py 74 4.104389 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418263D-01
MO Center= 9.9D-01, 8.1D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.303556 5 C s 188 -1.081937 7 C s
46 -0.952710 2 C pz 43 0.814134 2 C s
39 -0.801923 2 C s 75 0.686412 3 C pz
101 -0.633932 4 C s 68 0.581290 3 C s
97 -0.576521 4 C s 126 0.507819 5 C s
Vector 84 Occ=0.000000D+00 E= 6.553361D-01
MO Center= -5.6D-02, 6.4D-01, -4.3D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.294797 3 C s 159 14.306312 6 C s
101 -14.106642 4 C s 188 -13.271555 7 C s
73 8.308098 3 C px 102 7.723789 4 C px
160 -7.622313 6 C px 97 7.274206 4 C s
189 -7.081750 7 C px 68 -6.654263 3 C s
Vector 85 Occ=0.000000D+00 E= 6.751268D-01
MO Center= 3.0D-01, 5.8D-01, -4.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.441115 6 C s 101 -11.382807 4 C s
126 11.001184 5 C s 97 -9.574675 4 C s
73 8.370732 3 C px 68 7.462218 3 C s
155 -6.606895 6 C s 103 5.790420 4 C py
130 -5.256479 5 C s 72 4.903205 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805745D-01
MO Center= 8.1D-02, 1.0D+00, -1.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.912993 3 C pz 43 0.737735 2 C s
75 -0.651799 3 C pz 42 0.582383 2 C pz
67 -0.584537 3 C pz 100 0.538174 4 C pz
68 0.523712 3 C s 130 0.525022 5 C s
39 -0.509354 2 C s 188 -0.434194 7 C s
Vector 87 Occ=0.000000D+00 E= 6.955371D-01
MO Center= 1.3D+00, 2.8D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.258712 2 C s 159 -1.660056 6 C s
75 1.155187 3 C pz 46 -1.082376 2 C pz
129 1.037024 5 C pz 189 1.012358 7 C px
101 -0.788732 4 C s 191 0.782771 7 C pz
162 -0.774149 6 C pz 71 -0.681501 3 C pz
Vector 88 Occ=0.000000D+00 E= 6.977689D-01
MO Center= -2.3D-01, 2.2D-01, 1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.353250 2 C s 159 -17.065547 6 C s
101 -14.591824 4 C s 189 13.042773 7 C px
130 -11.612868 5 C s 160 10.276355 6 C px
190 -8.332455 7 C py 73 8.003740 3 C px
161 7.734863 6 C py 126 -7.619336 5 C s
Vector 89 Occ=0.000000D+00 E= 7.223962D-01
MO Center= 6.7D-01, 2.1D-01, -7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.212685 4 C pz 101 -0.994057 4 C s
159 0.956446 6 C s 132 0.903780 5 C py
72 -0.884273 3 C s 162 0.879266 6 C pz
104 -0.757126 4 C pz 158 -0.715116 6 C pz
102 -0.662254 4 C px 160 0.643124 6 C px
Vector 90 Occ=0.000000D+00 E= 7.305883D-01
MO Center= 1.4D-01, 8.1D-01, -3.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.239163 3 C s 132 -17.112054 5 C py
102 14.261689 4 C px 188 -14.188966 7 C s
159 -13.880183 6 C s 160 -10.871996 6 C px
130 -8.442922 5 C s 103 -8.264401 4 C py
101 7.708381 4 C s 74 7.243478 3 C py
Vector 91 Occ=0.000000D+00 E= 7.336193D-01
MO Center= 2.3D-01, 3.6D-01, -6.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.636710 6 C s 101 -16.193364 4 C s
130 -15.904370 5 C s 43 -14.852366 2 C s
72 14.291924 3 C s 45 11.340032 2 C py
73 11.247060 3 C px 68 -10.756831 3 C s
155 -10.324614 6 C s 189 -9.211810 7 C px
Vector 92 Occ=0.000000D+00 E= 7.527931D-01
MO Center= 3.8D-01, 3.3D-01, -4.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.756243 7 C s 130 -29.958107 5 C s
43 -27.285988 2 C s 101 23.841867 4 C s
39 12.820258 2 C s 44 -10.726600 2 C px
103 -9.171283 4 C py 131 8.595671 5 C px
126 8.212088 5 C s 155 -7.157911 6 C s
Vector 93 Occ=0.000000D+00 E= 7.599038D-01
MO Center= -5.4D-01, 3.5D-01, 4.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.891016 7 C s 130 -7.349563 5 C s
43 -4.762783 2 C s 101 4.738793 4 C s
189 2.364757 7 C px 44 -2.328881 2 C px
103 -2.287244 4 C py 39 2.129014 2 C s
97 -2.050008 4 C s 126 2.058811 5 C s
Vector 94 Occ=0.000000D+00 E= 7.734185D-01
MO Center= 2.2D-01, 3.4D-01, -2.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.426843 2 C pz 188 1.355095 7 C s
158 -1.217050 6 C pz 162 1.160482 6 C pz
71 -1.118059 3 C pz 130 -1.121188 5 C s
133 -0.907224 5 C pz 43 -0.689119 2 C s
75 0.654254 3 C pz 129 0.633733 5 C pz
Vector 95 Occ=0.000000D+00 E= 7.771300D-01
MO Center= 1.1D+00, 4.2D-01, -1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.184273 5 C pz 104 2.098790 4 C pz
162 1.642114 6 C pz 129 1.625830 5 C pz
75 -1.525997 3 C pz 100 -1.457818 4 C pz
130 1.302983 5 C s 188 -1.126790 7 C s
71 0.966989 3 C pz 158 -0.885506 6 C pz
Vector 96 Occ=0.000000D+00 E= 7.836427D-01
MO Center= 1.2D+00, 2.9D-01, -1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.516704 5 C s 188 -20.528353 7 C s
159 14.548159 6 C s 97 12.857318 4 C s
189 -10.096268 7 C px 101 -9.820816 4 C s
160 -9.460704 6 C px 126 -8.349838 5 C s
103 7.317225 4 C py 39 6.077046 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006564D-01
MO Center= 7.6D-01, 1.0D+00, -9.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.576403 2 C s 188 -29.246189 7 C s
130 24.532600 5 C s 101 -21.318392 4 C s
97 14.201554 4 C s 131 -13.320374 5 C px
126 -11.172952 5 C s 74 10.189807 3 C py
39 -9.881410 2 C s 159 -9.608220 6 C s
Vector 98 Occ=0.000000D+00 E= 8.064276D-01
MO Center= 1.0D+00, 9.8D-01, -9.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.287474 2 C s 102 12.277004 4 C px
72 11.312949 3 C s 188 -10.754988 7 C s
132 -10.390094 5 C py 126 8.625895 5 C s
160 -7.370989 6 C px 255 -6.421006 11 H s
43 6.079783 2 C s 103 6.091897 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159322D-01
MO Center= 1.1D+00, 4.4D-01, 3.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.156895 6 C s 72 23.227439 3 C s
130 -21.937740 5 C s 73 16.738120 3 C px
43 -14.306979 2 C s 101 -13.023880 4 C s
131 13.082322 5 C px 160 -12.408515 6 C px
45 11.567092 2 C py 155 -11.420218 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161014D-01
MO Center= 3.5D-01, -7.6D-03, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.520207 5 C s 159 -9.972242 6 C s
72 -8.821072 3 C s 73 -6.691946 3 C px
43 5.911564 2 C s 131 -5.656382 5 C px
126 -5.441597 5 C s 68 4.745846 3 C s
155 4.492946 6 C s 45 -4.305218 2 C py
Vector 101 Occ=0.000000D+00 E= 8.265722D-01
MO Center= 9.3D-01, 1.6D-01, -1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.340155 2 C s 159 -15.855805 6 C s
160 15.019356 6 C px 101 -11.356136 4 C s
68 -10.653344 3 C s 184 -8.238381 7 C s
39 8.140514 2 C s 189 8.012072 7 C px
132 7.626182 5 C py 44 7.096668 2 C px
Vector 102 Occ=0.000000D+00 E= 8.326490D-01
MO Center= 1.7D-01, -4.5D-01, 4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.201893 7 C s 101 12.080173 4 C s
159 -8.890961 6 C s 126 7.615338 5 C s
39 -7.044118 2 C s 188 6.723866 7 C s
130 -6.483829 5 C s 103 -6.316517 4 C py
217 -5.786819 8 O s 161 -5.384551 6 C py
Vector 103 Occ=0.000000D+00 E= 8.587285D-01
MO Center= 6.8D-01, 3.4D-01, -7.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.819833 6 C pz 42 0.747556 2 C pz
71 -0.741529 3 C pz 187 -0.737577 7 C pz
46 0.532756 2 C pz 242 0.481809 9 H pz
173 0.466093 6 C dyz 262 0.458275 11 H pz
17 -0.430969 1 O pz 130 -0.417458 5 C s
Vector 104 Occ=0.000000D+00 E= 8.746844D-01
MO Center= 7.8D-01, 8.2D-01, -9.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.188467 7 C s 71 -0.959252 3 C pz
72 -0.952338 3 C s 43 -0.941798 2 C s
130 -0.910809 5 C s 132 0.876642 5 C py
102 -0.830800 4 C px 187 -0.694914 7 C pz
42 0.678929 2 C pz 75 0.634650 3 C pz
Vector 105 Occ=0.000000D+00 E= 8.795065D-01
MO Center= 4.9D-01, 1.6D-02, -6.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.329800 7 C s 72 -11.874616 3 C s
130 -11.221943 5 C s 43 -10.630074 2 C s
132 10.187904 5 C py 68 9.344390 3 C s
102 -8.787198 4 C px 160 8.269080 6 C px
101 7.276249 4 C s 184 -7.027270 7 C s
Vector 106 Occ=0.000000D+00 E= 9.041252D-01
MO Center= -1.0D-01, -1.5D-01, 3.2D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.126152 7 C s 155 12.581425 6 C s
39 -9.215270 2 C s 72 7.975276 3 C s
132 -7.185540 5 C py 160 -6.048300 6 C px
68 5.591949 3 C s 189 -5.556783 7 C px
130 5.466442 5 C s 102 5.274430 4 C px
Vector 107 Occ=0.000000D+00 E= 9.166885D-01
MO Center= -3.5D-01, 5.5D-01, -1.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.184824 2 C s 188 1.014084 7 C s
68 -0.913829 3 C s 158 -0.909802 6 C pz
187 0.858812 7 C pz 242 0.747927 9 H pz
130 -0.731987 5 C s 46 0.675136 2 C pz
100 0.666296 4 C pz 40 0.524080 2 C px
Vector 108 Occ=0.000000D+00 E= 9.369692D-01
MO Center= 9.3D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.205305 4 C s 155 10.080366 6 C s
159 -9.768146 6 C s 126 -9.562844 5 C s
39 8.675714 2 C s 72 8.508213 3 C s
68 -8.306880 3 C s 103 -8.246079 4 C py
132 -7.275594 5 C py 184 -7.164434 7 C s
Vector 109 Occ=0.000000D+00 E= 9.509655D-01
MO Center= 6.7D-01, 5.2D-01, -7.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.545749 2 C s 72 -8.883590 3 C s
159 8.612025 6 C s 184 -8.587524 7 C s
101 -8.394660 4 C s 68 -7.651768 3 C s
132 7.487815 5 C py 41 7.395260 2 C py
97 7.321190 4 C s 128 -6.934166 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602795D-01
MO Center= 2.1D-01, 3.8D-02, -2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.946462 2 C s 55 -0.709446 2 C dxz
202 -0.657188 7 C dyz 188 -0.642737 7 C s
282 -0.608102 13 H pz 130 0.554965 5 C s
252 -0.546328 10 H pz 41 -0.479525 2 C py
113 -0.459036 4 C dxz 97 0.446101 4 C s
Vector 111 Occ=0.000000D+00 E= 9.879074D-01
MO Center= 1.4D-01, 1.5D-01, -3.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.441524 4 C s 43 -7.514739 2 C s
159 -4.460111 6 C s 68 4.432838 3 C s
41 -3.969919 2 C py 184 -3.968019 7 C s
132 -3.368360 5 C py 161 -3.335139 6 C py
103 -3.117243 4 C py 155 3.056275 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010267D+00
MO Center= 4.2D-02, 3.1D-01, -2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.192820 4 C s 159 -16.067762 6 C s
39 10.319338 2 C s 184 10.272037 7 C s
73 -9.821372 3 C px 130 9.624462 5 C s
72 -9.026746 3 C s 45 -7.120063 2 C py
161 -6.152407 6 C py 102 -5.662194 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042253D+00
MO Center= 2.2D-01, 3.6D-01, -3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.528512 2 C pz 71 -1.477475 3 C pz
187 -1.470000 7 C pz 158 1.147655 6 C pz
159 0.979789 6 C s 101 -0.916101 4 C s
100 0.907481 4 C pz 86 0.846713 3 C dyz
129 -0.829276 5 C pz 130 -0.789269 5 C s
Vector 114 Occ=0.000000D+00 E= 1.067714D+00
MO Center= -3.9D-01, 5.4D-01, 8.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.673158 2 C s 39 8.194560 2 C s
189 8.119767 7 C px 188 7.399229 7 C s
160 6.750861 6 C px 159 -6.422131 6 C s
101 -6.327417 4 C s 41 -6.117632 2 C py
69 -5.913825 3 C px 14 -5.530670 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095170D+00
MO Center= -1.1D-01, -5.0D-01, -2.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.985147 5 C s 185 12.938682 7 C px
41 -12.601091 2 C py 188 -12.551369 7 C s
43 10.793625 2 C s 159 -9.508447 6 C s
68 8.440025 3 C s 155 -7.156469 6 C s
39 6.112071 2 C s 184 -5.720970 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111477D+00
MO Center= 6.4D-02, 1.6D-01, -1.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.337640 4 C s 43 -8.362256 2 C s
186 -7.142205 7 C py 130 -6.888656 5 C s
188 6.106228 7 C s 217 -5.982742 8 O s
157 4.612098 6 C py 99 4.476385 4 C py
155 3.682548 6 C s 185 -3.388083 7 C px
Vector 117 Occ=0.000000D+00 E= 1.125500D+00
MO Center= -2.5D-02, 2.2D-01, -2.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.782803 2 C s 101 -10.662273 4 C s
68 9.872284 3 C s 40 -9.248354 2 C px
14 -8.742907 1 O s 130 7.881016 5 C s
103 5.452523 4 C py 70 -5.396384 3 C py
157 5.352260 6 C py 72 -5.190282 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151112D+00
MO Center= 9.5D-01, 7.0D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.564508 2 C s 184 -1.484765 7 C s
186 -1.304693 7 C py 41 -1.092737 2 C py
97 -1.031110 4 C s 113 1.025283 4 C dxz
158 0.990833 6 C pz 142 0.937683 5 C dxz
71 0.874488 3 C pz 68 0.833253 3 C s
Vector 119 Occ=0.000000D+00 E= 1.165076D+00
MO Center= 2.1D-01, 2.5D-01, -2.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.833018 4 C s 39 7.883275 2 C s
97 -7.319989 4 C s 186 -7.031993 7 C py
159 -5.463322 6 C s 184 -5.325116 7 C s
41 -4.629217 2 C py 188 4.609750 7 C s
40 3.941754 2 C px 43 -3.928184 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184283D+00
MO Center= 1.1D+00, 5.8D-02, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.785267 5 C pz 158 -1.516890 6 C pz
200 1.165809 7 C dxz 272 -0.990477 12 H pz
55 0.927592 2 C dxz 100 -0.886031 4 C pz
68 0.792495 3 C s 43 0.771661 2 C s
42 0.732427 2 C pz 115 0.703610 4 C dyz
Vector 121 Occ=0.000000D+00 E= 1.202180D+00
MO Center= 8.5D-01, 1.1D+00, -9.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.194417 4 C pz 71 -1.735022 3 C pz
129 -1.456098 5 C pz 171 0.983498 6 C dxz
262 -0.910751 11 H pz 144 -0.813899 5 C dyz
57 0.785081 2 C dyz 104 -0.749771 4 C pz
42 0.725157 2 C pz 75 0.717344 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226279D+00
MO Center= -4.2D-01, 2.1D-01, 1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.471614 7 C s 184 8.380633 7 C s
130 -7.812230 5 C s 14 -6.526896 1 O s
126 5.955331 5 C s 44 -5.900553 2 C px
186 5.225262 7 C py 189 5.158715 7 C px
72 -4.912952 3 C s 10 4.880037 1 O s
Vector 123 Occ=0.000000D+00 E= 1.241227D+00
MO Center= -1.6D+00, -2.8D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.422278 4 C s 155 10.064787 6 C s
43 -9.701892 2 C s 72 -9.546382 3 C s
126 -7.810370 5 C s 68 -7.332422 3 C s
188 7.343562 7 C s 159 7.135260 6 C s
14 7.006661 1 O s 132 5.976931 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245759D+00
MO Center= 1.5D-01, -7.0D-02, -6.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.076902 4 C s 188 2.695399 7 C s
155 2.618019 6 C s 43 -2.501203 2 C s
72 -2.279879 3 C s 68 -1.995301 3 C s
159 1.955686 6 C s 126 -1.805064 5 C s
132 1.666711 5 C py 102 -1.461603 4 C px
Vector 125 Occ=0.000000D+00 E= 1.268615D+00
MO Center= 9.9D-01, 5.1D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.114054 3 C s 97 -9.173769 4 C s
43 7.780288 2 C s 130 7.158856 5 C s
188 -5.755537 7 C s 186 -4.240440 7 C py
98 4.061053 4 C px 41 -3.909287 2 C py
128 3.908112 5 C py 184 -3.725145 7 C s
Vector 126 Occ=0.000000D+00 E= 1.272901D+00
MO Center= -1.8D+00, -4.4D-02, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.888181 6 C s 126 -4.568352 5 C s
39 4.339517 2 C s 184 -4.111006 7 C s
68 -3.935231 3 C s 97 3.920111 4 C s
186 -2.166428 7 C py 40 2.046951 2 C px
13 1.973265 1 O pz 127 1.953712 5 C px
Vector 127 Occ=0.000000D+00 E= 1.279056D+00
MO Center= -1.4D-01, -8.2D-01, -5.9D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.685388 3 C s 126 28.791306 5 C s
155 -28.771860 6 C s 97 -28.516149 4 C s
39 -27.985443 2 C s 184 22.049265 7 C s
40 -13.656661 2 C px 127 -13.657657 5 C px
70 -12.470325 3 C py 99 12.087444 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295317D+00
MO Center= -7.5D-02, -8.2D-02, -1.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.816207 7 C s 39 14.562039 2 C s
43 -12.544439 2 C s 188 12.585331 7 C s
155 11.398829 6 C s 101 10.605811 4 C s
130 -10.282955 5 C s 97 10.175630 4 C s
126 -9.646759 5 C s 68 -9.238911 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310580D+00
MO Center= 5.2D-01, 1.7D-01, -5.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.376370 5 C s 184 21.319394 7 C s
97 -20.206306 4 C s 155 -20.298796 6 C s
68 16.791186 3 C s 39 -16.370523 2 C s
99 10.387141 4 C py 127 -10.272719 5 C px
157 -10.117719 6 C py 101 -8.048648 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346595D+00
MO Center= -6.1D-01, 3.1D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.831315 3 C s 188 10.412655 7 C s
39 -8.108467 2 C s 97 -6.982298 4 C s
160 6.754380 6 C px 132 6.352257 5 C py
72 -6.149731 3 C s 10 5.883003 1 O s
155 -5.854093 6 C s 70 -5.674564 3 C py
Vector 131 Occ=0.000000D+00 E= 1.349893D+00
MO Center= -3.8D-01, 5.2D-01, 1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.679374 3 C s 155 -9.705411 6 C s
40 -6.927221 2 C px 184 5.718368 7 C s
70 -5.678831 3 C py 185 5.144913 7 C px
44 -4.570423 2 C px 64 -4.502985 3 C s
14 -4.395111 1 O s 10 -4.219546 1 O s
Vector 132 Occ=0.000000D+00 E= 1.356923D+00
MO Center= -7.5D-01, -1.7D+00, 5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.055291 7 C pz 46 -2.401921 2 C pz
216 2.093560 8 O pz 220 -1.822549 8 O pz
162 -1.390262 6 C pz 202 1.198222 7 C dyz
75 1.041815 3 C pz 55 -0.971771 2 C dxz
68 0.908965 3 C s 17 0.809344 1 O pz
Vector 133 Occ=0.000000D+00 E= 1.378526D+00
MO Center= 6.6D-02, 4.7D-01, -2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.081886 4 C s 184 -11.073929 7 C s
43 9.948653 2 C s 101 -8.727866 4 C s
10 7.472913 1 O s 39 -7.334434 2 C s
69 -6.327427 3 C px 40 5.660652 2 C px
155 -4.973087 6 C s 132 4.280039 5 C py
Vector 134 Occ=0.000000D+00 E= 1.385721D+00
MO Center= 5.2D-01, 2.4D-01, -6.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.468321 2 C s 126 16.412598 5 C s
159 -12.892172 6 C s 39 -9.333563 2 C s
160 4.924898 6 C px 189 4.744857 7 C px
99 4.374741 4 C py 127 -4.385417 5 C px
130 -4.027687 5 C s 97 -3.914707 4 C s
Vector 135 Occ=0.000000D+00 E= 1.402849D+00
MO Center= 5.4D-01, 7.9D-02, -7.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.614739 4 C dxz 173 1.437409 6 C dyz
200 1.428686 7 C dxz 171 1.328292 6 C dxz
84 1.229189 3 C dxz 115 -0.935134 4 C dyz
71 0.809730 3 C pz 68 -0.686876 3 C s
187 0.655730 7 C pz 129 -0.583772 5 C pz
Vector 136 Occ=0.000000D+00 E= 1.415817D+00
MO Center= 2.1D-01, 1.7D-01, -6.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.889889 5 C dyz 57 1.776916 2 C dyz
84 1.686271 3 C dxz 130 -1.174695 5 C s
158 0.851179 6 C pz 173 0.797636 6 C dyz
115 0.777818 4 C dyz 43 -0.764256 2 C s
72 0.726723 3 C s 171 0.693523 6 C dxz
Vector 137 Occ=0.000000D+00 E= 1.427295D+00
MO Center= 3.0D-01, 7.5D-04, -8.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.833533 4 C s 130 8.467070 5 C s
159 -8.238604 6 C s 97 -7.066442 4 C s
126 -6.701147 5 C s 155 5.329385 6 C s
39 4.617533 2 C s 184 -4.531591 7 C s
40 4.394492 2 C px 73 -4.389841 3 C px
Vector 138 Occ=0.000000D+00 E= 1.434798D+00
MO Center= -5.7D-01, -1.6D+00, 4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.078634 6 C s 43 22.562225 2 C s
189 12.620203 7 C px 160 6.166706 6 C px
190 -5.725949 7 C py 45 -5.585547 2 C py
39 -5.535451 2 C s 97 -4.857437 4 C s
126 3.487390 5 C s 72 -3.344274 3 C s
Vector 139 Occ=0.000000D+00 E= 1.441041D+00
MO Center= 1.1D+00, -3.3D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.858198 5 C s 43 15.455780 2 C s
155 14.035995 6 C s 97 12.858890 4 C s
72 -10.794931 3 C s 159 -10.461399 6 C s
130 9.310859 5 C s 68 -6.963066 3 C s
156 -6.839031 6 C px 160 6.836525 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455914D+00
MO Center= 2.7D-01, 1.0D-01, -4.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.650863 5 C dxz 202 1.360951 7 C dyz
42 -1.288061 2 C pz 187 1.248269 7 C pz
191 -1.127421 7 C pz 55 -1.119478 2 C dxz
46 1.081046 2 C pz 57 1.024331 2 C dyz
86 -0.898457 3 C dyz 115 -0.838209 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478523D+00
MO Center= 7.7D-01, 7.9D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.975873 4 C s 68 -10.910483 3 C s
39 10.137791 2 C s 184 -8.986321 7 C s
43 6.113830 2 C s 40 6.082206 2 C px
186 -5.270432 7 C py 101 -4.587348 4 C s
69 -3.669156 3 C px 70 3.603605 3 C py
Vector 142 Occ=0.000000D+00 E= 1.498027D+00
MO Center= 9.0D-01, 3.7D-01, -9.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.124718 5 C s 68 17.535601 3 C s
155 -17.133807 6 C s 188 17.028377 7 C s
97 -16.902103 4 C s 98 13.401115 4 C px
72 -13.114360 3 C s 43 -12.602210 2 C s
128 -12.416216 5 C py 69 12.311670 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501325D+00
MO Center= 7.2D-01, 1.0D+00, -8.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.130673 7 C s 97 -13.752765 4 C s
69 9.322118 3 C px 41 9.085021 2 C py
155 -9.122631 6 C s 43 -8.480651 2 C s
186 7.358973 7 C py 72 -5.445676 3 C s
98 5.219666 4 C px 126 4.915904 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511822D+00
MO Center= 7.0D-01, 4.1D-01, -8.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.973599 7 C s 86 1.845602 3 C dyz
72 -1.628874 3 C s 171 1.558472 6 C dxz
68 1.535496 3 C s 98 1.467938 4 C px
97 -1.456132 4 C s 43 -1.363461 2 C s
115 -1.326317 4 C dyz 39 1.315752 2 C s
Vector 145 Occ=0.000000D+00 E= 1.518965D+00
MO Center= 8.5D-01, -3.3D-01, -8.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.885801 7 C s 155 -15.187408 6 C s
126 14.561214 5 C s 39 -11.918536 2 C s
186 10.757771 7 C py 159 9.097215 6 C s
188 -7.958333 7 C s 68 -7.250455 3 C s
157 -6.795897 6 C py 41 6.674843 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538601D+00
MO Center= 8.8D-01, 5.4D-01, -9.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.937356 3 C s 97 -19.613904 4 C s
126 17.402099 5 C s 39 -12.720558 2 C s
99 10.376697 4 C py 40 -8.881437 2 C px
70 -8.717932 3 C py 213 6.563070 8 O s
127 -6.168239 5 C px 128 6.166696 5 C py
Vector 147 Occ=0.000000D+00 E= 1.555339D+00
MO Center= 2.8D-01, 6.2D-01, -4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.497903 2 C s 155 -11.399252 6 C s
39 11.299482 2 C s 159 -9.683925 6 C s
101 -5.866054 4 C s 74 5.693137 3 C py
185 5.501390 7 C px 131 -5.325544 5 C px
189 5.325517 7 C px 102 5.125661 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578957D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.227450 7 C s 39 13.955785 2 C s
68 -10.335164 3 C s 160 9.575882 6 C px
130 -7.994524 5 C s 72 -7.252597 3 C s
10 6.638531 1 O s 40 6.405466 2 C px
132 6.313965 5 C py 126 6.220638 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604481D+00
MO Center= -8.5D-01, 7.2D-01, 5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.201424 6 C s 186 -9.278975 7 C py
41 -8.483861 2 C py 130 -8.064224 5 C s
184 -7.387341 7 C s 72 6.587687 3 C s
73 6.595442 3 C px 97 -6.096283 4 C s
128 5.712057 5 C py 213 -5.653859 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611968D+00
MO Center= 8.2D-01, 7.6D-03, -9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.459291 2 C s 186 -12.512250 7 C py
40 11.793226 2 C px 68 -9.765622 3 C s
213 -8.995795 8 O s 184 -8.273627 7 C s
126 7.659093 5 C s 10 7.027241 1 O s
43 -6.716211 2 C s 188 -5.117959 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637764D+00
MO Center= 4.2D-01, 2.7D-01, -5.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.302093 2 C s 68 -17.332982 3 C s
184 -16.525574 7 C s 43 -10.758051 2 C s
97 10.094134 4 C s 130 -9.954190 5 C s
155 9.837559 6 C s 188 9.213335 7 C s
131 6.983983 5 C px 41 -5.711238 2 C py
Vector 152 Occ=0.000000D+00 E= 1.646976D+00
MO Center= 3.7D-01, 8.2D-02, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.488415 2 C s 188 3.897390 7 C s
155 3.772331 6 C s 184 -3.714538 7 C s
185 -3.059345 7 C px 130 -2.959279 5 C s
144 -2.693870 5 C dyz 101 2.485629 4 C s
156 -2.436270 6 C px 113 2.170756 4 C dxz
Vector 153 Occ=0.000000D+00 E= 1.651787D+00
MO Center= 2.3D-02, 3.8D-01, -6.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.656738 2 C s 188 14.823474 7 C s
184 -14.532669 7 C s 155 13.771284 6 C s
185 -13.405226 7 C px 130 -12.588167 5 C s
156 -10.529676 6 C px 101 8.916091 4 C s
70 8.539566 3 C py 41 8.082881 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668274D+00
MO Center= 3.4D-01, 6.8D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.843405 6 C s 101 -12.415123 4 C s
155 -11.825237 6 C s 68 -10.878228 3 C s
97 10.702948 4 C s 72 9.918827 3 C s
73 8.702412 3 C px 184 7.131745 7 C s
45 7.051156 2 C py 102 6.591714 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700371D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.847708 5 C dxz 115 -2.400432 4 C dyz
173 2.035529 6 C dyz 86 1.481348 3 C dyz
113 -1.331748 4 C dxz 133 1.265064 5 C pz
104 -1.244247 4 C pz 191 1.210238 7 C pz
84 -1.196763 3 C dxz 129 -1.198607 5 C pz
Vector 156 Occ=0.000000D+00 E= 1.714855D+00
MO Center= 9.3D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.705305 2 C s 130 18.608469 5 C s
188 -12.740882 7 C s 97 9.626445 4 C s
159 -8.937536 6 C s 155 8.798481 6 C s
131 -7.902186 5 C px 101 -7.690282 4 C s
126 -7.583224 5 C s 72 -6.492226 3 C s
Vector 157 Occ=0.000000D+00 E= 1.733971D+00
MO Center= 2.2D-01, -1.7D-01, -3.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.070865 7 C s 155 29.672529 6 C s
68 -28.312938 3 C s 39 26.869559 2 C s
126 -26.069887 5 C s 97 21.609346 4 C s
185 -12.144065 7 C px 40 11.121438 2 C px
213 -10.681037 8 O s 101 -10.236007 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817305D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.735706 6 C s 72 6.027892 3 C s
160 -5.033530 6 C px 43 -4.913303 2 C s
73 4.751895 3 C px 45 4.347662 2 C py
131 4.316511 5 C px 130 -4.095645 5 C s
101 -3.414915 4 C s 126 3.266927 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848273D+00
MO Center= -8.7D-02, -1.8D-01, -6.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.263420 2 C s 184 -14.781976 7 C s
126 -10.790698 5 C s 97 10.734898 4 C s
68 -10.670233 3 C s 186 -10.394617 7 C py
188 -8.695977 7 C s 155 8.356829 6 C s
40 7.965518 2 C px 157 7.200043 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899772D+00
MO Center= -3.1D-02, -7.9D-01, -1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.865370 2 C s 68 -10.936468 3 C s
155 9.678930 6 C s 184 -6.400455 7 C s
186 -6.084937 7 C py 126 -5.919191 5 C s
213 -5.852631 8 O s 101 5.637752 4 C s
40 5.549930 2 C px 97 5.426957 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939140D+00
MO Center= -1.3D+00, -6.8D-01, 9.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.384473 1 O dyz 200 -1.169181 7 C dxz
159 -1.110597 6 C s 229 1.060757 8 O dxz
171 -0.986698 6 C dxz 155 0.813509 6 C s
68 -0.664953 3 C s 43 0.645494 2 C s
72 -0.611105 3 C s 242 -0.612531 9 H pz
Vector 162 Occ=0.000000D+00 E= 1.945133D+00
MO Center= 4.1D-01, -4.3D-01, -4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.248633 6 C s 155 -5.673804 6 C s
43 -4.452224 2 C s 68 4.308747 3 C s
126 3.775755 5 C s 39 -3.532396 2 C s
73 3.087881 3 C px 172 3.039707 6 C dyy
97 -2.609067 4 C s 157 -2.572468 6 C py
Vector 163 Occ=0.000000D+00 E= 2.031153D+00
MO Center= -7.8D-01, 1.5D-01, 4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.707696 7 C s 68 -4.800772 3 C s
132 3.907403 5 C py 160 3.884504 6 C px
72 -3.785331 3 C s 130 -3.802227 5 C s
56 3.682791 2 C dyy 97 3.475649 4 C s
82 -3.394393 3 C dxx 161 3.008012 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075924D+00
MO Center= -1.3D+00, -2.7D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.720764 2 C dxz 26 1.680244 1 O dxz
231 1.016714 8 O dyz 84 -0.786527 3 C dxz
13 0.748988 1 O pz 86 0.740217 3 C dyz
200 0.544248 7 C dxz 113 -0.445296 4 C dxz
83 0.434059 3 C dxy 112 0.421339 4 C dxy
Vector 165 Occ=0.000000D+00 E= 2.093389D+00
MO Center= 9.5D-01, 7.2D-01, -9.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.314371 6 C s 39 4.820566 2 C s
98 -4.743043 4 C px 186 -4.696168 7 C py
68 -4.601848 3 C s 128 4.594720 5 C py
184 -4.462683 7 C s 69 -4.317366 3 C px
141 4.104624 5 C dxy 112 -3.695628 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104599D+00
MO Center= -9.7D-01, -2.9D-01, 6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.390318 2 C dyz 200 -1.955280 7 C dxz
171 -1.434195 6 C dxz 28 -1.395286 1 O dyz
84 1.402134 3 C dxz 144 -1.396734 5 C dyz
86 1.221031 3 C dyz 113 1.109186 4 C dxz
202 1.111978 7 C dyz 173 -0.895826 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151153D+00
MO Center= 9.7D-01, 1.2D+00, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.154666 4 C s 68 -6.591033 3 C s
112 -5.780558 4 C dxy 83 -5.437929 3 C dxy
126 -4.259217 5 C s 141 -3.716562 5 C dxy
69 -3.536194 3 C px 39 3.143011 2 C s
159 -3.034816 6 C s 40 2.723362 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164918D+00
MO Center= 1.5D+00, 6.4D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.274673 5 C s 155 -8.598387 6 C s
97 -7.811006 4 C s 143 5.401169 5 C dyy
130 5.156183 5 C s 68 5.112536 3 C s
157 -5.030005 6 C py 39 -4.523061 2 C s
127 -4.303331 5 C px 99 4.134778 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257829D+00
MO Center= -1.5D-01, -3.9D-01, -4.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.969980 4 C s 43 -9.436115 2 C s
155 9.015132 6 C s 68 -8.590815 3 C s
126 -7.700279 5 C s 40 7.639987 2 C px
97 6.855712 4 C s 188 6.597687 7 C s
186 -5.635560 7 C py 39 5.304585 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366289D+00
MO Center= 2.4D-01, 4.7D-01, -8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.444550 11 H s 114 -8.275216 4 C dyy
112 -7.235883 4 C dxy 244 -7.175960 10 H s
93 -6.775769 4 C s 97 6.482219 4 C s
83 -6.252121 3 C dxy 85 5.571912 3 C dyy
68 -5.067088 3 C s 64 4.912723 3 C s
Vector 171 Occ=0.000000D+00 E= 2.375451D+00
MO Center= -5.7D-01, -9.3D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.148197 11 H s 114 2.868234 4 C dyy
140 -2.558163 5 C dxx 202 2.450646 7 C dyz
93 2.406310 4 C s 112 2.376996 4 C dxy
264 2.181457 12 H s 97 -2.102967 4 C s
55 -1.965615 2 C dxz 126 1.883104 5 C s
Vector 172 Occ=0.000000D+00 E= 2.388558D+00
MO Center= -4.1D-01, 1.0D-01, -4.6D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.651101 5 C dxx 264 -7.520050 12 H s
122 6.883415 5 C s 130 6.851924 5 C s
172 -5.915457 6 C dyy 126 -5.090857 5 C s
114 -4.974378 4 C dyy 274 4.971165 13 H s
151 -4.888424 6 C s 254 4.726703 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506534D+00
MO Center= -9.8D-01, 1.6D-01, 6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.194690 4 C s 140 9.621335 5 C dxx
10 9.567138 1 O s 43 9.142927 2 C s
264 -8.642366 12 H s 126 -7.866338 5 C s
97 7.534468 4 C s 155 7.203267 6 C s
234 -7.218643 9 H s 274 7.183013 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545970D+00
MO Center= -1.0D+00, -3.5D-02, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.316173 1 O s 130 4.068705 5 C s
126 3.784771 5 C s 72 -3.604935 3 C s
53 -3.307018 2 C dxx 11 3.251515 1 O px
39 -3.198115 2 C s 159 2.825653 6 C s
103 2.686259 4 C py 264 2.660367 12 H s
Vector 175 Occ=0.000000D+00 E= 2.634072D+00
MO Center= -7.7D-01, 4.3D-01, 4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.389802 3 C dxy 68 11.026551 3 C s
130 -10.587361 5 C s 97 -10.164881 4 C s
39 -10.021009 2 C s 126 9.854131 5 C s
244 9.752700 10 H s 112 9.055771 4 C dxy
254 -8.354743 11 H s 155 -8.096608 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701469D+00
MO Center= -6.0D-01, -8.6D-02, 3.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.065173 6 C dxy 10 -7.553599 1 O s
274 7.287902 13 H s 199 6.641410 7 C dxy
126 -6.077804 5 C s 264 -5.797864 12 H s
140 5.708533 5 C dxx 155 5.160293 6 C s
172 -4.085187 6 C dyy 188 3.901006 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797993D+00
MO Center= 5.4D-01, 3.9D-01, -6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.778626 6 C dxy 199 0.764142 7 C dxy
155 0.667507 6 C s 126 -0.635392 5 C s
67 0.628633 3 C pz 38 0.608367 2 C pz
125 0.593541 5 C pz 96 0.584410 4 C pz
63 -0.567492 3 C pz 183 0.568194 7 C pz
Vector 178 Occ=0.000000D+00 E= 2.813644D+00
MO Center= -9.1D-01, -1.1D+00, 6.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.564554 6 C s 43 7.502885 2 C s
188 -6.990495 7 C s 159 -5.737066 6 C s
199 5.126340 7 C dxy 213 -4.824965 8 O s
126 -4.744849 5 C s 68 -4.420736 3 C s
170 4.417798 6 C dxy 40 3.842314 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835872D+00
MO Center= -8.0D-01, -1.4D+00, 6.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.453269 8 O s 186 6.492374 7 C py
39 -5.311165 2 C s 10 -5.215215 1 O s
215 4.710776 8 O py 180 -4.370781 7 C s
201 -4.264097 7 C dyy 40 -4.194400 2 C px
185 3.915427 7 C px 72 3.597156 3 C s
Vector 180 Occ=0.000000D+00 E= 2.945966D+00
MO Center= -1.5D+00, 9.2D-02, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.343197 6 C s 101 6.261674 4 C s
188 6.041236 7 C s 189 4.480900 7 C px
68 3.262660 3 C s 54 -3.020347 2 C dxy
44 -2.747394 2 C px 201 -2.728653 7 C dyy
213 2.624231 8 O s 130 -2.608844 5 C s
Vector 181 Occ=0.000000D+00 E= 2.973997D+00
MO Center= 1.1D+00, 7.1D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.248432 5 C pz 67 -1.072569 3 C pz
121 -0.928188 5 C pz 63 0.792029 3 C pz
113 -0.550144 4 C dxz 68 0.503264 3 C s
188 0.495596 7 C s 101 0.441029 4 C s
57 0.419248 2 C dyz 154 0.420771 6 C pz
Vector 182 Occ=0.000000D+00 E= 2.990643D+00
MO Center= 1.2D+00, 7.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.317505 4 C pz 92 -0.974673 4 C pz
154 -0.919807 6 C pz 130 -0.742603 5 C s
144 -0.694081 5 C dyz 150 0.674113 6 C pz
213 0.611774 8 O s 254 -0.577599 11 H s
84 -0.546588 3 C dxz 188 0.520037 7 C s
Vector 183 Occ=0.000000D+00 E= 2.991498D+00
MO Center= 1.3D+00, 9.6D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.972247 5 C s 254 3.194180 11 H s
264 3.014490 12 H s 213 -2.806775 8 O s
101 2.789033 4 C s 184 2.779918 7 C s
244 2.534783 10 H s 40 -2.363599 2 C px
10 -2.283386 1 O s 69 1.895286 3 C px
Vector 184 Occ=0.000000D+00 E= 3.013939D+00
MO Center= 5.4D-02, 6.8D-03, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.261217 2 C pz 154 -0.970497 6 C pz
34 -0.896640 2 C pz 150 0.724579 6 C pz
67 -0.533377 3 C pz 200 0.450569 7 C dxz
84 0.446123 3 C dxz 183 0.419452 7 C pz
86 0.410142 3 C dyz 42 -0.391476 2 C pz
Vector 185 Occ=0.000000D+00 E= 3.066806D+00
MO Center= -1.2D-01, -4.3D-01, -4.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.478998 7 C pz 179 -1.011095 7 C pz
231 -0.653345 8 O dyz 67 -0.645919 3 C pz
57 0.641110 2 C dyz 187 -0.644042 7 C pz
200 -0.599469 7 C dxz 38 -0.587389 2 C pz
125 -0.486451 5 C pz 42 0.483122 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.136144D+00
MO Center= 1.1D+00, 4.8D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.926185 2 C s 186 -3.912944 7 C py
264 3.721782 12 H s 184 -3.482459 7 C s
244 -3.312483 10 H s 127 -3.122152 5 C px
130 2.890882 5 C s 274 2.892168 13 H s
254 -2.841799 11 H s 40 2.625287 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163845D+00
MO Center= 2.6D-01, 2.3D-01, -3.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.692985 2 C s 159 -6.756157 6 C s
189 4.307590 7 C px 160 3.567550 6 C px
155 2.901628 6 C s 190 -2.601970 7 C py
101 -2.259658 4 C s 186 -1.941884 7 C py
45 -1.891875 2 C py 274 1.820972 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201242D+00
MO Center= 1.1D+00, 5.1D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.903300 6 C s 68 5.653005 3 C s
70 -3.810304 3 C py 244 3.779428 10 H s
274 3.700911 13 H s 157 3.607494 6 C py
39 -3.109403 2 C s 127 2.921970 5 C px
126 -2.900932 5 C s 254 -2.724418 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254210D+00
MO Center= 5.4D-01, 4.0D-01, -6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.832449 5 C dyz 51 0.787466 2 C dyz
78 -0.696685 3 C dxz 107 0.679618 4 C dxz
165 -0.616756 6 C dxz 194 0.615481 7 C dxz
57 -0.514365 2 C dyz 80 -0.508082 3 C dyz
144 -0.468944 5 C dyz 109 -0.447393 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266828D+00
MO Center= 6.5D-01, 3.6D-01, -7.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.759275 5 C dxz 183 0.726488 7 C pz
109 0.659831 4 C dyz 49 -0.610198 2 C dxz
167 -0.609234 6 C dyz 80 0.582178 3 C dyz
84 0.496620 3 C dxz 142 -0.477578 5 C dxz
179 -0.466979 7 C pz 107 0.453308 4 C dxz
Vector 191 Occ=0.000000D+00 E= 3.298167D+00
MO Center= 6.6D-01, 3.5D-01, -7.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.927955 5 C pz 154 0.885035 6 C pz
38 0.872843 2 C pz 67 -0.877024 3 C pz
96 0.850128 4 C pz 115 -0.791893 4 C dyz
202 -0.763203 7 C dyz 173 0.740289 6 C dyz
55 0.708566 2 C dxz 142 0.704503 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328362D+00
MO Center= -4.2D-01, 5.3D-02, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.008191 1 O s 43 5.590682 2 C s
159 -4.856037 6 C s 213 4.098576 8 O s
14 -3.023374 1 O s 68 -2.559251 3 C s
189 1.926444 7 C px 27 -1.758506 1 O dyy
45 -1.737849 2 C py 29 -1.648740 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408030D+00
MO Center= 4.8D-01, 2.5D-01, -6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.468345 4 C s 10 2.383247 1 O s
159 -2.373278 6 C s 43 1.980228 2 C s
155 -1.670364 6 C s 184 -1.518971 7 C s
101 1.509749 4 C s 213 1.496922 8 O s
72 1.223485 3 C s 132 -1.111723 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424664D+00
MO Center= 2.3D-01, 1.3D-01, -3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.777029 8 O s 10 4.573437 1 O s
43 4.240406 2 C s 126 3.665450 5 C s
159 -2.497070 6 C s 157 -2.234945 6 C py
14 -2.177210 1 O s 186 2.141828 7 C py
39 -1.917961 2 C s 189 1.870331 7 C px
Vector 195 Occ=0.000000D+00 E= 3.478380D+00
MO Center= 7.1D-01, 2.3D-01, -7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.607494 2 C s 68 -4.563936 3 C s
184 3.492340 7 C s 213 2.403865 8 O s
70 2.267728 3 C py 160 2.097929 6 C px
101 -1.935069 4 C s 97 1.855133 4 C s
186 1.734027 7 C py 131 -1.686604 5 C px
Vector 196 Occ=0.000000D+00 E= 3.482646D+00
MO Center= 8.0D-01, 4.9D-01, -9.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.737550 3 C s 43 2.681849 2 C s
39 1.634416 2 C s 126 -1.527162 5 C s
188 -1.355964 7 C s 101 -1.217555 4 C s
155 1.181398 6 C s 97 1.174069 4 C s
70 1.154552 3 C py 40 1.005839 2 C px
Vector 197 Occ=0.000000D+00 E= 3.489677D+00
MO Center= 2.6D-03, -4.1D-01, -2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.894570 8 O s 155 10.375652 6 C s
39 8.495619 2 C s 68 -8.254443 3 C s
126 -7.885134 5 C s 188 -7.347117 7 C s
43 7.026154 2 C s 184 -6.681822 7 C s
186 -6.606254 7 C py 40 5.016741 2 C px
Vector 198 Occ=0.000000D+00 E= 3.492282D+00
MO Center= 5.5D-01, 4.0D-01, -6.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.910030 8 O s 155 4.749676 6 C s
68 -4.229506 3 C s 39 4.130992 2 C s
126 -3.832004 5 C s 43 3.794788 2 C s
188 -3.543791 7 C s 186 -2.919514 7 C py
184 -2.799809 7 C s 40 2.365305 2 C px
Vector 199 Occ=0.000000D+00 E= 3.504132D+00
MO Center= 3.4D-01, 2.7D-01, -4.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.436059 1 O s 43 7.239494 2 C s
97 6.804328 4 C s 184 -6.450435 7 C s
68 -5.397301 3 C s 40 4.954963 2 C px
213 -4.588554 8 O s 155 4.561418 6 C s
159 -4.312585 6 C s 69 -3.542311 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535206D+00
MO Center= 3.4D-01, -1.6D-01, -4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.952291 6 C dxz 196 -0.856120 7 C dyz
51 0.800512 2 C dyz 57 -0.791422 2 C dyz
171 -0.707694 6 C dxz 202 0.621756 7 C dyz
194 -0.604408 7 C dxz 187 -0.582391 7 C pz
80 -0.543873 3 C dyz 138 -0.518025 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562751D+00
MO Center= 6.2D-01, 6.5D-01, -7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.566114 2 C s 213 -5.373203 8 O s
186 -4.589682 7 C py 40 4.565522 2 C px
43 4.303339 2 C s 126 -4.279948 5 C s
184 -4.287343 7 C s 10 3.921682 1 O s
70 3.421526 3 C py 68 -2.955913 3 C s
Vector 202 Occ=0.000000D+00 E= 3.567191D+00
MO Center= 5.1D-01, 4.1D-01, -6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.636092 4 C s 39 5.128459 2 C s
97 4.513632 4 C s 126 -4.449882 5 C s
10 3.802096 1 O s 159 3.372259 6 C s
43 2.730949 2 C s 155 -2.590998 6 C s
14 -2.417254 1 O s 213 -2.224560 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575069D+00
MO Center= 3.8D-01, 4.0D-01, -4.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.783588 3 C s 103 2.889246 4 C py
130 2.684384 5 C s 39 -2.469478 2 C s
70 -2.268633 3 C py 159 2.145899 6 C s
99 2.049260 4 C py 101 -2.059003 4 C s
184 -1.965580 7 C s 41 -1.892956 2 C py
Vector 204 Occ=0.000000D+00 E= 3.576789D+00
MO Center= 4.8D-01, 4.8D-01, -6.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.379857 3 C s 103 3.189258 4 C py
130 2.818604 5 C s 159 2.472703 6 C s
70 -2.440162 3 C py 101 -2.386757 4 C s
184 -2.394411 7 C s 99 2.214974 4 C py
39 -2.180433 2 C s 41 -2.147606 2 C py
Vector 205 Occ=0.000000D+00 E= 3.589906D+00
MO Center= 1.1D+00, -8.9D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.594974 2 C s 155 -5.629203 6 C s
159 -5.439161 6 C s 160 4.485363 6 C px
130 4.423241 5 C s 72 -4.105699 3 C s
126 3.912675 5 C s 131 -3.775072 5 C px
213 3.676588 8 O s 157 -3.625401 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675675D+00
MO Center= 4.9D-01, 2.9D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.670141 3 C s 213 -4.385525 8 O s
186 -4.121016 7 C py 68 -4.096788 3 C s
40 3.837265 2 C px 188 -3.559467 7 C s
132 -3.407634 5 C py 39 3.269006 2 C s
126 -2.835290 5 C s 102 2.784166 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682695D+00
MO Center= 6.5D-01, 1.6D-01, -7.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.541031 6 C s 43 -4.996054 2 C s
40 -3.164363 2 C px 130 -2.771565 5 C s
45 2.594378 2 C py 101 -2.593794 4 C s
127 2.309365 5 C px 189 -1.987482 7 C px
186 1.935811 7 C py 44 -1.837082 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710656D+00
MO Center= 2.1D-01, 3.5D-01, -3.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.324331 7 C dyz 196 1.249933 7 C dyz
107 -0.942751 4 C dxz 113 0.933057 4 C dxz
57 -0.681704 2 C dyz 51 0.595314 2 C dyz
71 0.575130 3 C pz 100 -0.549557 4 C pz
115 0.530755 4 C dyz 97 0.513146 4 C s
Vector 209 Occ=0.000000D+00 E= 3.724555D+00
MO Center= 6.4D-01, -1.0D-01, -7.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.318727 7 C dxz 194 1.203537 7 C dxz
171 -0.788372 6 C dxz 138 -0.771128 5 C dyz
109 -0.721550 4 C dyz 115 0.724513 4 C dyz
158 0.680903 6 C pz 144 0.669405 5 C dyz
165 0.669801 6 C dxz 86 -0.626826 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740272D+00
MO Center= 8.0D-01, 3.6D-01, -9.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.214762 2 C dxz 49 -0.992229 2 C dxz
142 -0.970771 5 C dxz 173 -0.947498 6 C dyz
129 0.860934 5 C pz 136 0.845799 5 C dxz
167 0.848703 6 C dyz 115 0.693739 4 C dyz
97 -0.672238 4 C s 109 -0.638973 4 C dyz
Vector 211 Occ=0.000000D+00 E= 3.746062D+00
MO Center= -2.6D-01, -1.7D-01, 1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.761612 7 C s 97 8.201603 4 C s
126 -5.921012 5 C s 101 -5.783551 4 C s
155 5.800913 6 C s 68 -5.175418 3 C s
274 4.444958 13 H s 130 -4.415132 5 C s
72 4.374157 3 C s 159 4.231141 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757841D+00
MO Center= 5.5D-01, 2.4D-01, -7.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.114898 2 C s 68 -3.524740 3 C s
97 3.353587 4 C s 184 -2.689788 7 C s
186 -2.288350 7 C py 264 -2.092946 12 H s
244 -1.982207 10 H s 72 1.713090 3 C s
10 -1.627032 1 O s 64 1.596629 3 C s
Vector 213 Occ=0.000000D+00 E= 3.762249D+00
MO Center= 4.5D-01, 4.2D-01, -5.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.013910 2 C s 184 -1.003129 7 C s
171 0.956645 6 C dxz 57 0.900784 2 C dyz
84 0.900836 3 C dxz 165 -0.893548 6 C dxz
68 -0.884670 3 C s 51 -0.870002 2 C dyz
78 -0.855399 3 C dxz 138 -0.834557 5 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807592D+00
MO Center= 4.6D-01, 4.8D-01, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.007877 5 C s 97 14.744889 4 C s
155 10.204858 6 C s 68 -8.640319 3 C s
184 -6.454838 7 C s 99 -6.260131 4 C py
127 6.150976 5 C px 39 5.659755 2 C s
157 4.534499 6 C py 69 -4.306731 3 C px
Vector 215 Occ=0.000000D+00 E= 3.864063D+00
MO Center= 5.9D-01, -9.8D-02, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.266023 6 C s 184 -6.085254 7 C s
185 -4.231708 7 C px 39 3.627992 2 C s
254 3.416340 11 H s 130 -3.269423 5 C s
156 -3.021395 6 C px 244 -2.935948 10 H s
114 -2.750369 4 C dyy 43 -2.426234 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867827D+00
MO Center= 5.5D-01, 3.0D-01, -6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.744131 2 C dxz 202 -1.676698 7 C dyz
142 1.657045 5 C dxz 86 1.453756 3 C dyz
115 -1.459192 4 C dyz 173 1.448434 6 C dyz
71 -1.038115 3 C pz 129 -1.030428 5 C pz
100 0.986729 4 C pz 42 0.955706 2 C pz
Vector 217 Occ=0.000000D+00 E= 3.883869D+00
MO Center= 7.5D-01, 5.0D-01, -8.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.278237 3 C s 39 -5.318077 2 C s
97 -4.838301 4 C s 130 4.373419 5 C s
188 -4.115534 7 C s 122 -3.349015 5 C s
98 3.285963 4 C px 156 3.007267 6 C px
41 -2.926302 2 C py 143 -2.658977 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898613D+00
MO Center= -1.5D-01, 6.3D-01, -1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.271569 5 C dyz 113 -1.088747 4 C dxz
171 1.000912 6 C dxz 84 -0.955472 3 C dxz
200 0.891619 7 C dxz 39 -0.866906 2 C s
68 0.843614 3 C s 138 -0.839532 5 C dyz
97 -0.744384 4 C s 57 -0.710799 2 C dyz
Vector 219 Occ=0.000000D+00 E= 3.914050D+00
MO Center= 2.6D-01, 5.3D-01, -4.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.415971 2 C s 68 -10.230768 3 C s
126 -8.712030 5 C s 155 8.538755 6 C s
97 8.466912 4 C s 184 -8.360184 7 C s
70 5.541486 3 C py 40 5.440318 2 C px
127 4.750859 5 C px 264 -4.401899 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925430D+00
MO Center= 4.3D-01, 2.9D-01, -5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.119495 7 C s 39 4.776250 2 C s
186 -4.305968 7 C py 72 -4.131829 3 C s
132 3.779846 5 C py 160 3.759585 6 C px
54 -3.396292 2 C dxy 112 -3.194101 4 C dxy
102 -2.991203 4 C px 40 2.787380 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968634D+00
MO Center= -1.5D+00, 7.5D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.687152 2 C dyz 239 0.989879 9 H pz
200 -0.909373 7 C dxz 51 -0.895153 2 C dyz
144 -0.789297 5 C dyz 84 0.773420 3 C dxz
171 -0.657382 6 C dxz 202 0.641730 7 C dyz
86 0.637214 3 C dyz 242 -0.574250 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026529D+00
MO Center= 6.0D-01, 3.4D-01, -7.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.500150 7 C s 39 16.886408 2 C s
68 -13.113684 3 C s 97 13.049551 4 C s
155 12.912832 6 C s 126 -11.938463 5 C s
112 8.457179 4 C dxy 186 -7.615697 7 C py
40 7.493341 2 C px 170 -6.953902 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059595D+00
MO Center= 5.0D-01, 3.0D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.297722 7 C s 72 4.939875 3 C s
132 -4.314232 5 C py 159 -4.284876 6 C s
54 -3.819867 2 C dxy 102 3.428000 4 C px
141 -3.289509 5 C dxy 43 3.060291 2 C s
185 2.701747 7 C px 128 2.687572 5 C py
Vector 224 Occ=0.000000D+00 E= 4.097162D+00
MO Center= 1.2D+00, 1.3D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.675501 10 H pz 269 0.616646 12 H pz
259 0.597046 11 H pz 252 -0.552856 10 H pz
80 -0.476108 3 C dyz 272 -0.472417 12 H pz
86 0.451678 3 C dyz 262 -0.448156 11 H pz
136 -0.427288 5 C dxz 109 -0.397131 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138373D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.815201 10 H pz 252 -0.725806 10 H pz
269 -0.710171 12 H pz 142 -0.705739 5 C dxz
136 0.681577 5 C dxz 272 0.625672 12 H pz
86 0.614667 3 C dyz 80 -0.575758 3 C dyz
78 0.428746 3 C dxz 84 -0.409293 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163510D+00
MO Center= 1.5D+00, 9.7D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.858324 11 H pz 115 0.805980 4 C dyz
262 -0.797445 11 H pz 109 -0.717666 4 C dyz
279 -0.638583 13 H pz 173 0.582778 6 C dyz
167 -0.577122 6 C dyz 282 0.567391 13 H pz
86 -0.399406 3 C dyz 113 0.363504 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182060D+00
MO Center= -6.1D-01, 4.9D-01, 3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.407825 2 C s 68 6.549866 3 C s
130 6.112456 5 C s 155 -5.410098 6 C s
97 -4.966081 4 C s 126 4.760148 5 C s
39 -4.034235 2 C s 188 -3.654269 7 C s
101 -3.508008 4 C s 159 -3.115298 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189694D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.827177 13 H pz 282 -0.761064 13 H pz
43 0.684589 2 C s 68 0.662770 3 C s
142 -0.655213 5 C dxz 269 -0.642700 12 H pz
272 0.634476 12 H pz 130 0.623902 5 C s
173 -0.578096 6 C dyz 155 -0.562239 6 C s
Vector 229 Occ=0.000000D+00 E= 4.211922D+00
MO Center= 1.8D-01, 1.8D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.068774 2 C s 126 -11.606868 5 C s
68 -10.659140 3 C s 155 10.353414 6 C s
184 -9.324989 7 C s 97 9.226072 4 C s
159 -5.268804 6 C s 70 4.493135 3 C py
40 4.199255 2 C px 43 4.140722 2 C s
Vector 230 Occ=0.000000D+00 E= 4.250109D+00
MO Center= 3.1D-01, 7.7D-01, -4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.879456 4 C s 184 -5.117383 7 C s
254 5.065579 11 H s 68 -4.981467 3 C s
93 -4.166558 4 C s 112 -3.907087 4 C dxy
114 -3.838290 4 C dyy 39 3.530616 2 C s
43 3.492118 2 C s 101 -3.124180 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266528D+00
MO Center= 7.0D-01, 4.5D-01, -8.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.606029 4 C s 264 -3.597883 12 H s
126 -3.570475 5 C s 140 3.316645 5 C dxx
254 2.860194 11 H s 244 2.757487 10 H s
114 -2.726214 4 C dyy 274 -2.629173 13 H s
122 2.477254 5 C s 83 2.231267 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286788D+00
MO Center= 6.5D-01, 5.0D-01, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.871846 6 C s 126 8.658763 5 C s
184 7.528498 7 C s 39 -5.471769 2 C s
97 -5.284777 4 C s 274 -5.173370 13 H s
188 4.974734 7 C s 140 -4.583178 5 C dxx
264 4.426541 12 H s 151 4.389836 6 C s
Vector 233 Occ=0.000000D+00 E= 4.325708D+00
MO Center= 3.4D-01, 1.8D-01, -4.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.298793 4 C s 68 4.924215 3 C s
184 3.892008 7 C s 170 3.723424 6 C dxy
159 -3.456626 6 C s 101 3.082128 4 C s
126 2.924402 5 C s 39 -2.865569 2 C s
155 -2.855838 6 C s 199 2.561809 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373471D+00
MO Center= 9.0D-01, 7.1D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.015088 4 C s 68 -6.996031 3 C s
43 5.311239 2 C s 101 -5.086309 4 C s
64 4.146193 3 C s 93 -4.018096 4 C s
126 -3.962444 5 C s 155 3.888744 6 C s
184 -3.853293 7 C s 82 3.451039 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.407308D+00
MO Center= -2.3D-01, 6.3D-01, -4.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.366332 3 C s 126 7.771678 5 C s
39 -5.704212 2 C s 155 -5.561813 6 C s
97 -5.149350 4 C s 130 -3.559824 5 C s
93 3.101492 4 C s 41 -3.005426 2 C py
122 -2.796227 5 C s 70 -2.468060 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426616D+00
MO Center= 1.5D+00, 9.6D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.355111 4 C s 128 -4.565958 5 C py
126 -4.240277 5 C s 72 -4.045951 3 C s
99 -4.055091 4 C py 143 2.974096 5 C dyy
93 -2.708228 4 C s 111 -2.699033 4 C dxx
102 -2.601892 4 C px 132 2.515217 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433651D+00
MO Center= -7.6D-01, 1.1D+00, 4.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.488511 3 C s 101 -4.482634 4 C s
39 -3.369764 2 C s 40 -3.296770 2 C px
69 2.998207 3 C px 10 -2.688596 1 O s
98 2.588867 4 C px 43 2.513038 2 C s
170 -2.492290 6 C dxy 184 2.279168 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508919D+00
MO Center= 4.7D-01, 4.2D-01, -6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.461842 2 C s 159 -7.298992 6 C s
155 5.996013 6 C s 188 -5.714174 7 C s
39 -5.362055 2 C s 126 -5.015390 5 C s
130 5.035545 5 C s 128 4.442001 5 C py
41 -4.416853 2 C py 170 -4.389884 6 C dxy
Vector 239 Occ=0.000000D+00 E= 4.535244D+00
MO Center= 7.6D-01, 6.8D-02, -8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.528864 3 C s 41 -4.640757 2 C py
130 -4.602015 5 C s 128 4.434252 5 C py
274 4.218940 13 H s 83 4.165899 3 C dxy
185 4.137011 7 C px 98 -4.090492 4 C px
69 -3.791923 3 C px 73 3.790537 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580815D+00
MO Center= 4.7D-01, 7.7D-02, -5.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.044537 11 H s 112 -5.217659 4 C dxy
114 -5.151665 4 C dyy 264 -4.297460 12 H s
140 4.184754 5 C dxx 184 -3.985993 7 C s
244 -4.002270 10 H s 83 -3.796020 3 C dxy
85 3.286139 3 C dyy 159 -3.092403 6 C s
Vector 241 Occ=0.000000D+00 E= 4.729915D+00
MO Center= 3.2D-01, 2.4D-01, -4.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.514705 7 C s 39 7.442872 2 C s
56 -7.082311 2 C dyy 93 -6.188336 4 C s
122 6.209184 5 C s 199 -6.024450 7 C dxy
64 5.838372 3 C s 151 -5.555426 6 C s
126 -5.452984 5 C s 68 -5.402691 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839186D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.881621 4 C s 126 2.669449 5 C s
244 2.614661 10 H s 159 2.471374 6 C s
264 -2.356967 12 H s 83 2.157388 3 C dxy
188 -2.151095 7 C s 68 -2.031062 3 C s
160 -2.006148 6 C px 189 -1.923630 7 C px
Vector 243 Occ=0.000000D+00 E= 4.882220D+00
MO Center= 4.1D-01, 7.9D-01, -5.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.627949 3 C s 188 -4.732038 7 C s
155 -4.455139 6 C s 43 4.325430 2 C s
130 4.104932 5 C s 170 3.691690 6 C dxy
83 -3.312224 3 C dxy 40 -2.490317 2 C px
101 -2.464780 4 C s 274 2.225111 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068616D+00
MO Center= 9.3D-01, -2.0D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.960817 6 C dxy 39 -2.193198 2 C s
274 1.993331 13 H s 264 -1.953664 12 H s
35 1.738863 2 C s 199 1.740911 7 C dxy
130 -1.681933 5 C s 254 -1.684370 11 H s
101 -1.637394 4 C s 85 -1.553559 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187740D+00
MO Center= -2.1D+00, 9.3D-02, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517129 1 O pz 5 -1.221431 1 O pz
13 -1.071137 1 O pz 46 -0.771398 2 C pz
17 0.547720 1 O pz 212 0.387301 8 O pz
75 0.370798 3 C pz 191 0.338788 7 C pz
208 -0.326268 8 O pz 42 0.302822 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231087D+00
MO Center= 4.9D-01, 5.7D-01, -5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.579024 2 C s 159 -4.988880 6 C s
189 2.068349 7 C px 37 -1.929882 2 C py
54 -1.846778 2 C dxy 66 -1.635156 3 C py
190 -1.397836 7 C py 131 -1.357630 5 C px
199 1.288446 7 C dxy 74 1.237929 3 C py
Vector 247 Occ=0.000000D+00 E= 5.256596D+00
MO Center= 9.8D-01, 9.8D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.151610 5 C s 73 -1.671476 3 C px
161 -1.649769 6 C py 65 1.460353 3 C px
131 -1.463756 5 C px 83 -1.402399 3 C dxy
94 1.389363 4 C px 112 -1.286310 4 C dxy
74 1.271621 3 C py 64 1.202405 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314663D+00
MO Center= -8.5D-01, -1.9D+00, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541357 8 O pz 191 -1.345979 7 C pz
208 -1.231101 8 O pz 46 1.084817 2 C pz
216 -1.059113 8 O pz 220 0.708401 8 O pz
162 0.687395 6 C pz 75 -0.553617 3 C pz
9 -0.430701 1 O pz 187 0.413121 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363499D+00
MO Center= 1.2D+00, 6.4D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.130449 2 C s 114 -3.855258 4 C dyy
159 -3.633706 6 C s 140 3.317126 5 C dxx
254 2.945441 11 H s 83 -2.609214 3 C dxy
85 2.492734 3 C dyy 170 2.500565 6 C dxy
264 -2.324704 12 H s 93 -2.252761 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383869D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.009239 5 C dxx 112 3.812197 4 C dxy
264 3.253810 12 H s 254 -2.949619 11 H s
172 2.843961 6 C dyy 43 2.522263 2 C s
159 -2.449216 6 C s 122 -2.133209 5 C s
141 -2.059737 5 C dxy 114 2.033102 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641552D+00
MO Center= -5.0D-01, -1.5D+00, 3.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.858284 7 C s 43 4.063840 2 C s
185 -3.917466 7 C px 189 3.727597 7 C px
159 -3.645190 6 C s 41 3.582061 2 C py
160 3.475056 6 C px 72 -3.370125 3 C s
156 -3.284740 6 C px 155 2.359381 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904477D+00
MO Center= -1.9D+00, 3.1D-01, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.913686 7 C s 186 3.126103 7 C py
40 -2.985676 2 C px 155 -2.757674 6 C s
68 2.686115 3 C s 188 -2.644369 7 C s
39 -2.462102 2 C s 83 -2.391514 3 C dxy
43 2.343973 2 C s 69 2.111690 3 C px
Vector 253 Occ=0.000000D+00 E= 6.270823D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.111672 3 C dxy 72 2.026483 3 C s
188 -1.958272 7 C s 56 -1.868953 2 C dyy
68 -1.868355 3 C s 159 1.821968 6 C s
101 -1.611014 4 C s 7 -1.440282 1 O px
97 1.396128 4 C s 8 1.370709 1 O py
Vector 254 Occ=0.000000D+00 E= 6.536422D+00
MO Center= -7.7D-01, -1.6D+00, 5.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.601604 3 C s 199 -4.513866 7 C dxy
39 4.261118 2 C s 101 4.017866 4 C s
155 3.883513 6 C s 43 -3.720481 2 C s
184 -3.324804 7 C s 40 3.297838 2 C px
170 -2.989040 6 C dxy 126 -2.840452 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037743D+00
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.324005 8 O dxz 22 1.264129 1 O dyz
28 -0.749829 1 O dyz 225 -0.679397 8 O dyz
229 -0.675885 8 O dxz 231 0.342561 8 O dyz
200 0.300194 7 C dxz 242 0.178211 9 H pz
171 0.162884 6 C dxz 13 -0.137044 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069684D+00
MO Center= -1.6D+00, -7.0D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.479068 1 O dyz 223 -0.975732 8 O dxz
28 -0.913799 1 O dyz 225 0.757776 8 O dyz
57 0.562835 2 C dyz 229 0.519336 8 O dxz
20 0.408731 1 O dxz 231 -0.409564 8 O dyz
200 -0.393801 7 C dxz 84 0.305788 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094242D+00
MO Center= -2.1D+00, 5.2D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.855564 1 O dxz 26 -1.188010 1 O dxz
55 -0.568865 2 C dxz 223 0.457192 8 O dxz
22 -0.379380 1 O dyz 225 0.314069 8 O dyz
229 -0.254237 8 O dxz 28 0.251526 1 O dyz
13 -0.241314 1 O pz 86 -0.235617 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143582D+00
MO Center= -7.5D-01, -2.1D+00, 6.4D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.338638 7 C dxy 170 1.883538 6 C dxy
130 1.459030 5 C s 56 1.438295 2 C dyy
68 -1.189932 3 C s 126 -1.168527 5 C s
83 -1.146277 3 C dxy 198 -1.085266 7 C dxx
112 -1.035523 4 C dxy 226 0.946885 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295967D+00
MO Center= -8.6D-01, -1.9D+00, 7.2D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.689151 8 O dyz 231 -1.222074 8 O dyz
223 0.930539 8 O dxz 202 -0.849545 7 C dyz
229 -0.672255 8 O dxz 55 0.549888 2 C dxz
20 -0.540105 1 O dxz 200 -0.494576 7 C dxz
216 -0.477173 8 O pz 26 0.432993 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398508D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.179390 1 O s 184 -1.731904 7 C s
54 1.645141 2 C dxy 12 1.585602 1 O py
188 1.495397 7 C s 234 -1.369353 9 H s
19 -1.347640 1 O dxy 39 -1.332966 2 C s
101 -1.304698 4 C s 25 1.193721 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507805D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.594594 1 O s 40 2.151158 2 C px
35 -2.048066 2 C s 68 -1.946606 3 C s
11 1.802565 1 O px 53 -1.782308 2 C dxx
244 -1.557048 10 H s 130 1.497328 5 C s
85 1.433537 3 C dyy 64 1.392535 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571319D+00
MO Center= -1.2D+00, -1.3D+00, 9.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.566070 6 C s 54 2.489769 2 C dxy
201 1.560773 7 C dyy 43 -1.381892 2 C s
101 -1.316121 4 C s 155 -1.222156 6 C s
198 -1.214829 7 C dxx 39 1.137518 2 C s
25 1.127925 1 O dxy 19 -1.110773 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634672D+00
MO Center= -1.7D+00, -6.4D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.702837 8 O s 184 3.833655 7 C s
155 -3.447189 6 C s 39 -3.258028 2 C s
10 -3.119126 1 O s 186 3.121931 7 C py
43 -2.469244 2 C s 101 2.429241 4 C s
126 2.166464 5 C s 234 2.042615 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721154D+00
MO Center= -1.6D+00, -8.5D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.828489 8 O s 68 6.089636 3 C s
155 -5.697714 6 C s 39 -5.575616 2 C s
184 4.846048 7 C s 40 -4.572108 2 C px
186 4.296868 7 C py 130 -3.989482 5 C s
10 -3.853188 1 O s 188 3.715577 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777758D+00
MO Center= 8.6D-01, 7.4D-01, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.826716 4 C s 64 3.604657 3 C s
122 3.538874 5 C s 39 2.832121 2 C s
97 2.735388 4 C s 151 2.480863 6 C s
126 2.241142 5 C s 155 2.076676 6 C s
101 1.977640 4 C s 35 1.851544 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883175D+00
MO Center= 4.7D-01, 3.6D-01, -6.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.941503 3 C s 39 3.864482 2 C s
151 -3.467370 6 C s 122 -3.302658 5 C s
35 3.239283 2 C s 126 -2.852512 5 C s
68 2.101883 3 C s 155 -1.914672 6 C s
81 -1.704336 3 C dzz 76 -1.690028 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932365D+00
MO Center= 2.8D-01, -2.0D-01, -4.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.661297 7 C s 93 -3.222106 4 C s
39 3.074027 2 C s 184 2.864242 7 C s
151 2.812707 6 C s 35 2.672797 2 C s
155 2.599479 6 C s 101 2.387924 4 C s
188 2.311405 7 C s 195 -2.087056 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090113D+00
MO Center= 5.7D-01, 1.5D-01, -6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.074909 7 C s 188 -5.438730 7 C s
97 5.148862 4 C s 101 -4.576560 4 C s
39 -3.624455 2 C s 180 3.464225 7 C s
93 3.276494 4 C s 43 3.179276 2 C s
155 -3.112717 6 C s 130 3.000336 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134205D+00
MO Center= 4.9D-01, 3.2D-01, -6.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.142371 6 C s 43 -6.023187 2 C s
68 -5.911008 3 C s 130 -5.696280 5 C s
39 5.667915 2 C s 155 -4.768509 6 C s
126 4.479669 5 C s 72 3.664855 3 C s
64 -2.867914 3 C s 45 2.847129 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231445D+00
MO Center= 6.8D-01, 3.3D-01, -7.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.844888 4 C s 126 -6.809573 5 C s
68 -6.761093 3 C s 184 -6.724293 7 C s
155 6.440474 6 C s 39 6.361123 2 C s
130 3.074342 5 C s 101 -2.850525 4 C s
188 -2.766958 7 C s 43 2.596514 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791316D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.816840 1 O s 10 5.400299 1 O s
43 3.869602 2 C s 209 3.677397 8 O s
213 3.050182 8 O s 159 -3.031671 6 C s
18 -2.918823 1 O dxx 23 -2.927452 1 O dzz
21 -2.909181 1 O dyy 14 -2.805029 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808532D+01
MO Center= -1.1D+00, -1.6D+00, 8.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.607944 8 O s 209 6.489255 8 O s
39 -4.927591 2 C s 10 -4.440686 1 O s
184 4.290962 7 C s 155 -3.996851 6 C s
68 3.669054 3 C s 6 -3.441534 1 O s
186 3.420506 7 C py 126 3.081384 5 C s
Vector 273 Occ=0.000000D+00 E= 3.479039D+01
MO Center= 7.7D-01, 3.5D-01, -8.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.164710 2 C s 151 2.988775 6 C s
155 2.973698 6 C s 93 2.925991 4 C s
64 2.680111 3 C s 122 2.682323 5 C s
97 2.659334 4 C s 68 2.530661 3 C s
126 2.529779 5 C s 184 2.374148 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594814D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.577070 4 C s 155 -5.083673 6 C s
151 -4.210302 6 C s 93 3.812894 4 C s
101 -3.740161 4 C s 188 -3.459207 7 C s
147 3.125633 6 C s 89 -2.945968 4 C s
159 2.793508 6 C s 64 2.234120 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599932D+01
MO Center= 2.1D-01, 7.8D-01, -3.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.483547 6 C s 68 6.140323 3 C s
184 -5.593294 7 C s 155 4.534278 6 C s
64 4.370341 3 C s 72 -4.069329 3 C s
101 4.061426 4 C s 60 -3.448106 3 C s
126 -3.332163 5 C s 97 -3.315537 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603604D+01
MO Center= 1.1D+00, -2.6D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.328431 5 C s 43 5.804133 2 C s
130 5.579368 5 C s 184 5.442359 7 C s
122 -4.385572 5 C s 188 -4.101231 7 C s
180 3.682045 7 C s 118 3.435989 5 C s
39 -3.054478 2 C s 176 -2.918308 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613781D+01
MO Center= -1.1D-01, 2.8D-01, -8.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.986763 2 C s 130 -6.067716 5 C s
188 5.438958 7 C s 43 -5.384526 2 C s
35 4.413885 2 C s 31 -3.603281 2 C s
155 -3.295060 6 C s 101 3.102142 4 C s
53 -2.872276 2 C dxx 97 -2.873013 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666208D+01
MO Center= 2.4D-01, 2.5D-01, -3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.168400 2 C s 184 -4.907969 7 C s
68 -4.301050 3 C s 64 -3.170387 3 C s
35 3.132783 2 C s 155 2.929674 6 C s
180 -2.828776 7 C s 151 2.769801 6 C s
97 2.735302 4 C s 122 -2.727496 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725333D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.474470 8 O s 209 3.859797 8 O s
6 3.598504 1 O s 10 3.528975 1 O s
205 -3.249196 8 O s 43 3.200070 2 C s
2 -2.867788 1 O s 159 -2.617897 6 C s
14 -2.310873 1 O s 188 2.148393 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813115D+01
MO Center= -1.6D+00, -7.9D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.290056 8 O s 10 6.232446 1 O s
39 5.604138 2 C s 184 -4.345382 7 C s
43 4.067039 2 C s 68 -4.069827 3 C s
155 4.073871 6 C s 6 3.852897 1 O s
186 -3.390996 7 C py 40 3.350154 2 C px
center of mass
--------------
x = -0.06279470 y = -0.07752119 z = -0.02593696
moments of inertia (a.u.)
------------------
602.961392958864 -100.871706580846 63.994055202432
-100.871706580846 728.769687982088 10.832911510634
63.994055202432 10.832911510634 1320.361279842296
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304000 0.275762 0.275762 -0.247524
1 0 1 0 2.096581 1.023766 1.023766 0.049049
1 0 0 1 -0.016413 0.895904 0.895904 -1.808221
2 2 0 0 -42.726706 -222.165618 -222.165618 401.604530
2 1 1 0 -7.540808 -26.884195 -26.884195 46.227582
2 1 0 1 0.296971 17.905683 17.905683 -35.514394
2 0 2 0 -48.020597 -188.333594 -188.333594 328.646592
2 0 1 1 0.647765 2.848046 2.848046 -5.048327
2 0 0 2 -39.983713 -21.597704 -21.597704 3.211695
Line search:
step= 1.00 grad=-9.0D-06 hess= 1.8D-06 energy= -382.252758 mode=downhill
new step= 2.45 predicted energy= -382.252762
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.20713056 0.24391294 0.17005570
2 C 6.0000 -0.81975089 0.27701523 0.05098945
3 C 6.0000 -0.14357437 1.47932102 -0.00621729
4 C 6.0000 1.25524099 1.53693585 -0.12867846
5 C 6.0000 1.94902451 0.33056949 -0.19290661
6 C 6.0000 1.27901159 -0.88598889 -0.13314767
7 C 6.0000 -0.14710234 -1.00692448 -0.00136127
8 O 8.0000 -0.76441099 -2.11029138 0.06162109
9 H 1.0000 -2.50755408 1.15675983 0.19092407
10 H 1.0000 -0.71760584 2.40357830 0.04774334
11 H 1.0000 1.76707130 2.48965066 -0.17223374
12 H 1.0000 3.03060294 0.33809029 -0.29162684
13 H 1.0000 1.83039196 -1.81821272 -0.18453228
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.1164814272
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2500658774 0.0461246987 -1.9355373368
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12309E-06
Largest S eigenvalue : 6.77770E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 241.9
Time prior to 1st pass: 241.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527240957 -7.19D+02 4.94D-04 2.42D-04 243.5
d= 0,ls=0.0,diis 2 -382.2527612680 -3.72D-05 3.85D-05 2.99D-06 245.1
d= 0,ls=0.0,diis 3 -382.2527614596 -1.92D-07 1.94D-05 2.99D-06 246.7
d= 0,ls=0.0,diis 4 -382.2527616958 -2.36D-07 1.22D-05 6.85D-07 248.4
d= 0,ls=0.0,diis 5 -382.2527617580 -6.23D-08 5.59D-06 1.25D-07 250.0
Total DFT energy = -382.252761758049
One electron energy = -1198.363549327384
Coulomb energy = 530.863626845286
Exchange-Corr. energy = -51.869320703127
Nuclear repulsion energy = 337.116481427176
Numeric. integr. density = 57.999997679940
Total iterative time = 8.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899661D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463274 1 O s
10 0.038659 1 O s 43 0.030273 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887401D+01
MO Center= -7.6D-01, -2.1D+00, 6.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045660 8 O s 39 -0.025806 2 C s
155 -0.025130 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005316D+01
MO Center= -8.2D-01, 2.8D-01, 5.1D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565168 2 C s 31 0.452666 2 C s
39 0.059469 2 C s 35 0.033803 2 C s
188 0.028804 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004263D+01
MO Center= -1.5D-01, -1.0D+00, -1.3D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565185 7 C s 176 0.452859 7 C s
184 0.050931 7 C s 180 0.034696 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001406D+01
MO Center= -1.4D-01, 1.5D+00, -6.3D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565036 3 C s 60 0.452622 3 C s
159 -0.045645 6 C s 68 0.042133 3 C s
64 0.038632 3 C s 155 0.027546 6 C s
101 0.026875 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000840D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564621 5 C s 118 0.452356 5 C s
126 0.046851 5 C s 130 -0.043909 5 C s
43 -0.042238 2 C s 122 0.036815 5 C s
188 0.030546 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000165D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564558 4 C s 89 0.452277 4 C s
97 0.044157 4 C s 93 0.037927 4 C s
188 -0.035060 7 C s 101 -0.033293 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987071D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044506 6 C s 151 0.036791 6 C s
159 -0.025286 6 C s
Vector 9 Occ=2.000000D+00 E=-8.943614D-01
MO Center= -2.0D+00, 3.8D-01, 1.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508231 1 O s 10 0.349875 1 O s
2 -0.172145 1 O s 35 0.129617 2 C s
39 0.123018 2 C s 1 -0.111595 1 O s
233 0.093398 9 H s 40 0.069724 2 C px
68 -0.067126 3 C s 36 -0.066533 2 C px
Vector 10 Occ=2.000000D+00 E=-7.910574D-01
MO Center= -5.7D-01, -1.7D+00, 4.1D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459662 8 O s 213 0.358465 8 O s
180 0.208271 7 C s 184 0.168583 7 C s
205 -0.159305 8 O s 204 -0.103293 8 O s
176 -0.097279 7 C s 39 -0.092985 2 C s
211 0.090807 8 O py 151 0.084454 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677691D-01
MO Center= 6.9D-01, 6.0D-01, -8.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248563 4 C s 64 0.244972 3 C s
122 0.238570 5 C s 151 0.169076 6 C s
35 0.156981 2 C s 209 -0.107563 8 O s
97 0.097017 4 C s 213 -0.097342 8 O s
89 -0.093846 4 C s 60 -0.089899 3 C s
Vector 12 Occ=2.000000D+00 E=-5.706304D-01
MO Center= 6.0D-01, 4.0D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268889 3 C s 122 -0.263611 5 C s
151 -0.238523 6 C s 35 0.210286 2 C s
155 -0.108722 6 C s 68 0.107717 3 C s
6 -0.101767 1 O s 60 -0.102042 3 C s
118 0.097253 5 C s 126 -0.095905 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433016D-01
MO Center= 3.7D-01, 2.8D-01, -5.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272063 4 C s 35 -0.219050 2 C s
180 -0.219169 7 C s 151 -0.180183 6 C s
209 0.161345 8 O s 213 0.145267 8 O s
39 -0.110214 2 C s 155 -0.109893 6 C s
89 -0.100749 4 C s 97 0.096615 4 C s
Vector 14 Occ=2.000000D+00 E=-4.536866D-01
MO Center= -3.1D-01, 3.1D-01, 6.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.209398 2 C s 151 0.194942 6 C s
64 0.188296 3 C s 68 0.156847 3 C s
35 -0.155015 2 C s 189 0.154991 7 C px
188 0.149267 7 C s 7 -0.138178 1 O px
159 -0.134660 6 C s 8 0.129988 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160515D-01
MO Center= 5.4D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226096 7 C s 93 0.201790 4 C s
122 -0.195696 5 C s 65 0.125198 3 C px
152 -0.123891 6 C px 37 -0.121422 2 C py
209 -0.121648 8 O s 213 -0.104363 8 O s
264 -0.104559 12 H s 35 -0.103398 2 C s
Vector 16 Occ=2.000000D+00 E=-3.713623D-01
MO Center= -2.3D-01, 4.8D-01, -1.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161012 1 O px 36 -0.150012 2 C px
151 0.146399 6 C s 8 -0.144921 1 O py
130 0.133541 5 C s 66 0.131934 3 C py
234 -0.124990 9 H s 11 0.118618 1 O px
95 0.115682 4 C py 274 0.113075 13 H s
Vector 17 Occ=2.000000D+00 E=-3.205275D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157694 4 C px 123 0.149810 5 C px
180 0.139245 7 C s 65 -0.135014 3 C px
254 0.129142 11 H s 188 0.122857 7 C s
8 0.118944 1 O py 264 0.118702 12 H s
90 0.113106 4 C px 119 0.108118 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006294D-01
MO Center= 5.5D-03, 3.6D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160959 2 C py 66 -0.147287 3 C py
7 0.144391 1 O px 11 0.114825 1 O px
181 0.114975 7 C px 180 -0.113805 7 C s
33 0.111794 2 C py 93 0.112291 4 C s
244 -0.106834 10 H s 62 -0.104631 3 C py
Vector 19 Occ=2.000000D+00 E=-2.638854D-01
MO Center= 5.3D-01, 3.8D-01, -6.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.148380 6 C px 66 0.145479 3 C py
244 0.140737 10 H s 35 -0.130842 2 C s
95 -0.122432 4 C py 274 -0.115371 13 H s
130 0.113150 5 C s 243 0.110670 10 H s
36 -0.107778 2 C px 180 0.106299 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453755D-01
MO Center= -1.1D+00, 1.4D-01, 7.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267558 1 O pz 13 0.231299 1 O pz
38 0.197024 2 C pz 5 0.182871 1 O pz
183 0.130140 7 C pz 34 0.127236 2 C pz
67 0.110272 3 C pz 42 0.108089 2 C pz
179 0.083131 7 C pz 212 0.081879 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434726D-01
MO Center= 4.0D-01, 2.2D-01, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168188 1 O py 153 0.165590 6 C py
10 -0.163339 1 O s 124 -0.138431 5 C py
123 -0.123988 5 C px 159 0.123105 6 C s
6 -0.120449 1 O s 12 0.120281 1 O py
4 0.118264 1 O py 95 0.117357 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213521D-01
MO Center= -8.2D-01, -6.1D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271125 4 C s 188 -0.267553 7 C s
43 0.251057 2 C s 211 -0.206691 8 O py
213 0.195305 8 O s 8 -0.178775 1 O py
209 0.150828 8 O s 215 -0.150176 8 O py
10 0.145639 1 O s 207 -0.145396 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960799D-01
MO Center= 8.0D-01, -5.0D-02, -8.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.151965 4 C px 181 0.149321 7 C px
123 0.144928 5 C px 65 0.140079 3 C px
152 -0.132634 6 C px 156 -0.123410 6 C px
264 0.119934 12 H s 7 0.117849 1 O px
211 -0.114678 8 O py 274 -0.112675 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813843D-01
MO Center= -6.8D-02, -4.3D-01, -1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.166875 7 C py 211 -0.165891 8 O py
37 -0.150275 2 C py 213 0.142920 8 O s
210 -0.134893 8 O px 124 0.131818 5 C py
153 -0.130057 6 C py 207 -0.118472 8 O py
215 -0.118540 8 O py 178 0.116079 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793116D-01
MO Center= -3.5D-01, -1.3D-01, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.269963 1 O pz 13 0.244050 1 O pz
5 0.185331 1 O pz 125 -0.141644 5 C pz
183 -0.141812 7 C pz 154 -0.139682 6 C pz
212 -0.128745 8 O pz 96 -0.113810 4 C pz
216 -0.109186 8 O pz 158 -0.102629 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433802D-01
MO Center= 2.0D-01, -2.9D-01, -3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.242225 8 O pz 216 0.214217 8 O pz
96 -0.184134 4 C pz 183 0.171230 7 C pz
208 0.166493 8 O pz 67 -0.144759 3 C pz
100 -0.138744 4 C pz 125 -0.127503 5 C pz
92 -0.121719 4 C pz 179 0.115415 7 C pz
Vector 27 Occ=2.000000D+00 E=-7.374473D-02
MO Center= 3.8D-01, 3.6D-01, -5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219522 3 C pz 71 0.197294 3 C pz
125 -0.193621 5 C pz 154 -0.185615 6 C pz
129 -0.173481 5 C pz 9 -0.164617 1 O pz
13 -0.159220 1 O pz 158 -0.156368 6 C pz
63 0.146451 3 C pz 38 0.139899 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.383372D-02
MO Center= -5.7D-01, -1.8D+00, 4.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.995807 2 C s 159 -0.915232 6 C s
189 0.459645 7 C px 210 0.343617 8 O px
214 0.334308 8 O px 190 -0.279446 7 C py
160 0.257620 6 C px 72 -0.240037 3 C s
206 0.240433 8 O px 130 0.217456 5 C s
Vector 29 Occ=2.000000D+00 E=-6.405020D-03
MO Center= 8.3D-02, -3.8D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248444 8 O pz 216 0.237675 8 O pz
100 0.203591 4 C pz 42 -0.197393 2 C pz
96 0.192834 4 C pz 38 -0.177414 2 C pz
158 -0.174707 6 C pz 208 0.171281 8 O pz
154 -0.164350 6 C pz 162 -0.146386 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472202D-02
MO Center= -7.9D-01, 3.3D+00, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.835697 2 C s 246 -3.579331 10 H s
130 3.236251 5 C s 256 -2.439733 11 H s
159 -2.397090 6 C s 74 2.050062 3 C py
101 1.904901 4 C s 73 -1.607373 3 C px
72 1.465178 3 C s 188 -1.380543 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050242D-01
MO Center= 1.8D+00, 1.8D+00, -1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.986439 7 C s 159 5.510948 6 C s
130 4.348415 5 C s 160 -3.984629 6 C px
266 -3.855580 12 H s 189 -3.669844 7 C px
256 -3.665811 11 H s 72 3.039075 3 C s
131 2.927462 5 C px 43 -2.898818 2 C s
Vector 32 Occ=0.000000D+00 E= 1.189328D-01
MO Center= 2.0D+00, 9.7D-01, -2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.941655 7 C s 43 -7.620789 2 C s
256 5.878896 11 H s 101 5.732516 4 C s
102 -5.592417 4 C px 131 5.344245 5 C px
266 -5.365875 12 H s 130 -4.327284 5 C s
103 -4.201237 4 C py 72 -4.062607 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350646D-01
MO Center= 1.1D+00, -6.8D-02, -1.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.301108 2 C s 159 -10.393950 6 C s
130 9.884615 5 C s 276 -7.736984 13 H s
246 -7.213224 10 H s 161 -6.671302 6 C py
131 -6.138147 5 C px 44 6.011935 2 C px
45 -5.838925 2 C py 73 -5.548430 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493762D-01
MO Center= 9.7D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.242763 5 C s 72 7.633213 3 C s
266 -7.019197 12 H s 256 6.974295 11 H s
43 -6.755050 2 C s 103 -6.534720 4 C py
131 6.547779 5 C px 246 -6.105627 10 H s
276 5.771436 13 H s 160 -3.983985 6 C px
Vector 35 Occ=0.000000D+00 E= 1.571921D-01
MO Center= 2.6D-01, 5.3D-01, -4.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.311696 3 C pz 46 -0.764355 2 C pz
162 0.715584 6 C pz 133 -0.506823 5 C pz
104 -0.470674 4 C pz 42 -0.367067 2 C pz
158 0.253271 6 C pz 17 0.221064 1 O pz
38 -0.213983 2 C pz 71 0.202091 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.781679D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.999083 4 C pz 133 -1.583003 5 C pz
75 -0.949613 3 C pz 162 0.451809 6 C pz
187 0.302378 7 C pz 129 -0.246881 5 C pz
100 0.196966 4 C pz 183 0.193100 7 C pz
46 0.189814 2 C pz 125 -0.184275 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852600D-01
MO Center= -6.7D-01, -3.8D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.064013 6 C s 101 -8.133540 4 C s
130 -7.554942 5 C s 44 -5.613512 2 C px
73 5.517254 3 C px 188 4.385415 7 C s
45 3.976708 2 C py 161 3.844737 6 C py
246 3.527918 10 H s 72 3.263720 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888680D-01
MO Center= 1.4D+00, 1.2D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.327319 7 C s 101 1.010960 4 C s
133 -0.896365 5 C pz 130 -0.864969 5 C s
43 -0.736195 2 C s 75 -0.607824 3 C pz
44 -0.408503 2 C px 46 0.379891 2 C pz
189 0.352437 7 C px 102 -0.312239 4 C px
Vector 39 Occ=0.000000D+00 E= 2.005395D-01
MO Center= -1.6D+00, 5.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.142137 4 C s 188 28.700936 7 C s
43 -17.294368 2 C s 159 -15.194645 6 C s
73 -12.711680 3 C px 72 -10.527051 3 C s
130 -10.422205 5 C s 189 9.460458 7 C px
102 -9.113645 4 C px 44 -6.798113 2 C px
Vector 40 Occ=0.000000D+00 E= 2.117702D-01
MO Center= 3.6D-02, 4.1D-01, -7.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.000652 2 C s 130 15.745279 5 C s
188 -15.576889 7 C s 101 -11.123841 4 C s
131 -7.560018 5 C px 44 6.185429 2 C px
103 6.043415 4 C py 190 -5.503744 7 C py
102 5.057852 4 C px 256 -4.458804 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126735D-01
MO Center= 6.5D-01, 4.2D-01, -8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.542996 3 C pz 162 -0.973456 6 C pz
43 0.722672 2 C s 104 -0.644174 4 C pz
101 -0.528636 4 C s 188 -0.458201 7 C s
131 -0.402596 5 C px 130 0.386053 5 C s
129 0.359234 5 C pz 71 -0.327562 3 C pz
Vector 42 Occ=0.000000D+00 E= 2.192920D-01
MO Center= 2.3D+00, 1.7D+00, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.122845 7 C s 159 -11.359851 6 C s
72 -10.251636 3 C s 160 9.115905 6 C px
189 7.360033 7 C px 102 -7.253993 4 C px
130 -7.126509 5 C s 256 6.500624 11 H s
266 5.677919 12 H s 132 5.509963 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219715D-01
MO Center= 4.2D-01, 2.9D+00, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.608745 5 C s 43 21.457019 2 C s
188 -21.091954 7 C s 159 -9.897511 6 C s
131 -8.701117 5 C px 103 7.406817 4 C py
246 -6.948254 10 H s 74 6.051929 3 C py
44 5.765337 2 C px 45 -5.492447 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295734D-01
MO Center= -4.0D-02, -6.7D-02, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.230028 2 C pz 104 -0.840295 4 C pz
162 0.490147 6 C pz 191 0.479940 7 C pz
101 0.368998 4 C s 100 0.360585 4 C pz
75 -0.309978 3 C pz 220 -0.270256 8 O pz
158 -0.233917 6 C pz 159 -0.234791 6 C s
Vector 45 Occ=0.000000D+00 E= 2.364707D-01
MO Center= 1.5D+00, 4.9D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.627277 2 C s 159 -17.974435 6 C s
131 -12.420716 5 C px 130 11.467426 5 C s
101 -9.524998 4 C s 188 -9.085909 7 C s
266 8.417210 12 H s 189 7.251443 7 C px
44 6.787806 2 C px 72 -6.674789 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417124D-01
MO Center= 1.2D+00, -8.2D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.731165 5 C s 72 26.366728 3 C s
159 24.435766 6 C s 73 18.400663 3 C px
102 15.244710 4 C px 101 -15.005107 4 C s
160 -12.689616 6 C px 43 -11.562377 2 C s
45 11.385465 2 C py 44 -10.252503 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555034D-01
MO Center= 8.4D-01, -5.4D-02, -8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.888856 4 C pz 133 -2.689347 5 C pz
191 2.423360 7 C pz 46 -1.423535 2 C pz
75 -1.001197 3 C pz 43 -0.556770 2 C s
187 -0.445520 7 C pz 100 -0.427414 4 C pz
129 0.409811 5 C pz 74 -0.358031 3 C py
Vector 48 Occ=0.000000D+00 E= 2.594634D-01
MO Center= 7.1D-01, 1.1D+00, -9.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.692549 3 C s 43 13.712054 2 C s
74 13.157792 3 C py 103 -13.038893 4 C py
101 -11.567747 4 C s 130 -10.739731 5 C s
246 -7.015678 10 H s 256 6.274878 11 H s
102 6.010669 4 C px 161 -5.807110 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603394D-01
MO Center= 5.6D-01, -3.7D-01, -5.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.920027 2 C s 72 -20.278585 3 C s
189 17.161815 7 C px 101 -16.185560 4 C s
130 15.881363 5 C s 132 15.318941 5 C py
102 -14.271398 4 C px 159 -12.743958 6 C s
160 10.285878 6 C px 190 -6.896192 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635989D-01
MO Center= 9.3D-02, 2.6D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.805916 3 C pz 46 3.648384 2 C pz
104 1.866419 4 C pz 162 -1.627970 6 C pz
43 0.774615 2 C s 72 -0.648352 3 C s
133 0.622308 5 C pz 191 -0.579084 7 C pz
189 0.534355 7 C px 71 0.493560 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.705835D-01
MO Center= 1.3D+00, 4.9D-02, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.116926 2 C s 160 9.943841 6 C px
131 -8.272395 5 C px 276 -7.977767 13 H s
266 7.166784 12 H s 159 -6.546241 6 C s
103 6.362896 4 C py 44 5.389583 2 C px
161 -5.201208 6 C py 256 -5.030674 11 H s
Vector 52 Occ=0.000000D+00 E= 2.752032D-01
MO Center= 4.7D-01, 4.1D-01, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.187253 4 C s 159 -13.782031 6 C s
130 -12.133670 5 C s 103 -10.240212 4 C py
72 9.931521 3 C s 43 -9.042351 2 C s
132 -7.473692 5 C py 131 6.171650 5 C px
188 5.751123 7 C s 256 5.723637 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811750D-01
MO Center= 4.5D-01, -5.0D-01, 4.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.021813 7 C pz 46 7.419492 2 C pz
162 6.798881 6 C pz 75 -5.720495 3 C pz
133 -5.748865 5 C pz 104 5.270351 4 C pz
130 2.833366 5 C s 72 -1.868362 3 C s
131 -1.646130 5 C px 189 -1.327458 7 C px
Vector 54 Occ=0.000000D+00 E= 2.845416D-01
MO Center= 2.8D-01, 2.1D-02, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.788316 5 C s 72 -18.160816 3 C s
102 -9.205825 4 C px 188 -9.056560 7 C s
159 8.668412 6 C s 161 -8.697877 6 C py
103 7.940180 4 C py 131 -7.955272 5 C px
43 -7.525576 2 C s 132 7.561271 5 C py
Vector 55 Occ=0.000000D+00 E= 3.055381D-01
MO Center= 6.1D-01, -2.7D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -65.951895 6 C s 43 62.259838 2 C s
72 36.249116 3 C s 130 -32.981768 5 C s
102 29.964556 4 C px 189 27.750229 7 C px
132 -24.997813 5 C py 73 16.111605 3 C px
190 -15.619596 7 C py 103 -14.880350 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154574D-01
MO Center= 1.2D+00, -6.6D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.764067 4 C s 188 -49.436807 7 C s
159 -45.435152 6 C s 132 -42.497855 5 C py
130 40.343636 5 C s 160 -37.488181 6 C px
43 -30.454848 2 C s 161 -27.421549 6 C py
73 -15.093814 3 C px 45 -13.759399 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267068D-01
MO Center= 1.1D-01, 1.8D-01, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.992036 4 C s 130 -44.197538 5 C s
188 39.459591 7 C s 43 -26.248498 2 C s
159 -25.853710 6 C s 103 -14.960399 4 C py
72 12.062669 3 C s 131 9.532934 5 C px
132 -9.571032 5 C py 189 8.397095 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385563D-01
MO Center= 1.5D-01, 3.2D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.060325 7 C s 72 -50.023809 3 C s
160 35.232231 6 C px 132 29.880418 5 C py
159 -29.761559 6 C s 102 -28.339721 4 C px
189 27.206527 7 C px 101 18.430686 4 C s
73 -16.936871 3 C px 161 13.314021 6 C py
Vector 59 Occ=0.000000D+00 E= 3.457849D-01
MO Center= 1.1D-01, 4.2D-01, 4.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.116638 5 C s 43 42.928841 2 C s
159 -32.848132 6 C s 72 -29.755050 3 C s
188 -27.795512 7 C s 73 -21.640033 3 C px
44 19.602771 2 C px 45 -17.457211 2 C py
131 -11.575089 5 C px 103 11.419756 4 C py
Vector 60 Occ=0.000000D+00 E= 3.497610D-01
MO Center= 4.7D-01, -8.4D-03, -8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.932834 5 C s 188 -2.829092 7 C s
133 -2.275681 5 C pz 104 2.150978 4 C pz
43 1.963518 2 C s 162 1.927740 6 C pz
75 -1.729331 3 C pz 159 -1.248755 6 C s
44 1.189764 2 C px 161 -0.823021 6 C py
Vector 61 Occ=0.000000D+00 E= 3.625713D-01
MO Center= -4.2D-01, 8.6D-01, -2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.684237 7 C s 43 50.691397 2 C s
101 -38.895119 4 C s 72 21.552095 3 C s
130 18.663820 5 C s 102 17.558885 4 C px
73 15.209454 3 C px 44 14.347307 2 C px
159 -13.080749 6 C s 132 -11.315637 5 C py
Vector 62 Occ=0.000000D+00 E= 3.810888D-01
MO Center= -1.7D+00, -1.2D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.687053 2 C pz 17 -2.193837 1 O pz
75 -1.705017 3 C pz 43 1.558300 2 C s
188 -1.478116 7 C s 191 -1.210929 7 C pz
101 -1.200134 4 C s 130 0.818665 5 C s
44 0.623527 2 C px 13 0.560947 1 O pz
Vector 63 Occ=0.000000D+00 E= 3.946334D-01
MO Center= -7.9D-02, 5.3D-01, -4.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.444711 7 C s 72 34.747031 3 C s
73 22.014467 3 C px 102 18.886636 4 C px
132 -17.776385 5 C py 160 -17.026764 6 C px
101 -15.812545 4 C s 43 14.170568 2 C s
161 -9.779394 6 C py 189 -8.456441 7 C px
Vector 64 Occ=0.000000D+00 E= 4.130186D-01
MO Center= 3.3D-01, 9.4D-02, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.013205 7 C s 72 -28.531183 3 C s
43 -25.525961 2 C s 132 25.554844 5 C py
102 -22.712249 4 C px 159 20.239714 6 C s
160 19.151180 6 C px 130 -14.094616 5 C s
74 -11.073460 3 C py 44 -6.470207 2 C px
Vector 65 Occ=0.000000D+00 E= 4.159859D-01
MO Center= 1.0D+00, 1.2D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.819766 4 C s 102 -13.860910 4 C px
159 -12.959717 6 C s 73 -12.679095 3 C px
43 -12.494608 2 C s 131 11.030170 5 C px
72 -10.822924 3 C s 188 9.840394 7 C s
130 9.515134 5 C s 256 8.501313 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225868D-01
MO Center= -3.1D-01, 1.4D+00, 1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.726201 5 C s 103 20.199992 4 C py
188 -18.426006 7 C s 74 -16.844885 3 C py
72 -15.103577 3 C s 159 14.088608 6 C s
189 -10.712782 7 C px 256 -9.135543 11 H s
160 -8.958121 6 C px 43 -8.391430 2 C s
Vector 67 Occ=0.000000D+00 E= 4.357832D-01
MO Center= 6.5D-01, 2.4D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.672345 5 C s 43 26.054157 2 C s
72 -23.822570 3 C s 159 -21.620088 6 C s
73 -16.995619 3 C px 131 -15.639498 5 C px
45 -12.146274 2 C py 188 -12.169864 7 C s
102 -9.153253 4 C px 44 9.049031 2 C px
Vector 68 Occ=0.000000D+00 E= 4.439146D-01
MO Center= 9.8D-01, -4.4D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.181296 5 C s 188 -13.691275 7 C s
43 12.305246 2 C s 161 -11.708598 6 C py
159 -11.626712 6 C s 131 -11.264564 5 C px
276 -8.167312 13 H s 45 -6.272845 2 C py
44 5.968638 2 C px 266 5.707852 12 H s
Vector 69 Occ=0.000000D+00 E= 4.542411D-01
MO Center= -1.4D-01, -1.6D+00, 3.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.870534 5 C s 72 -20.359332 3 C s
43 17.970494 2 C s 101 -15.862395 4 C s
132 13.145988 5 C py 102 -11.698897 4 C px
188 -11.603509 7 C s 44 10.412237 2 C px
131 -10.052295 5 C px 160 9.908871 6 C px
Vector 70 Occ=0.000000D+00 E= 4.812349D-01
MO Center= -1.5D+00, -6.9D-01, 1.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.390445 1 O s 130 -5.890715 5 C s
43 -4.744163 2 C s 235 -4.088081 9 H s
191 -3.647232 7 C pz 72 3.049621 3 C s
46 3.028092 2 C pz 102 2.839346 4 C px
132 -2.852244 5 C py 103 -2.766865 4 C py
Vector 71 Occ=0.000000D+00 E= 4.816441D-01
MO Center= -1.2D+00, -1.4D+00, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.190888 1 O s 191 6.095547 7 C pz
46 -5.486081 2 C pz 162 -2.799886 6 C pz
130 -2.778002 5 C s 220 -2.543231 8 O pz
75 2.469391 3 C pz 235 -2.389729 9 H s
43 -1.904596 2 C s 132 -1.834143 5 C py
Vector 72 Occ=0.000000D+00 E= 4.909506D-01
MO Center= -1.3D+00, -5.4D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.863601 2 C s 101 -28.784574 4 C s
160 25.545859 6 C px 132 20.172336 5 C py
189 17.608138 7 C px 188 16.316709 7 C s
72 -16.156144 3 C s 190 -12.803856 7 C py
159 -10.472915 6 C s 14 -9.098464 1 O s
Vector 73 Occ=0.000000D+00 E= 4.970413D-01
MO Center= 2.0D-03, -9.0D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.432764 4 C s 159 -39.703664 6 C s
103 -18.159665 4 C py 130 -15.666201 5 C s
189 14.326496 7 C px 188 14.042111 7 C s
45 -13.503628 2 C py 132 -12.966718 5 C py
161 -8.997181 6 C py 43 -7.170499 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061344D-01
MO Center= 4.7D-01, 1.8D-01, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.336572 2 C s 101 -28.433354 4 C s
188 -24.771632 7 C s 130 22.907134 5 C s
131 -13.365730 5 C px 103 9.773238 4 C py
190 -6.851779 7 C py 102 6.432134 4 C px
44 6.342871 2 C px 266 5.620701 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236872D-01
MO Center= 2.0D-02, -7.4D-03, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.582057 5 C s 188 -13.526912 7 C s
161 -13.301446 6 C py 189 -9.761477 7 C px
44 9.515141 2 C px 73 -7.853665 3 C px
101 6.706274 4 C s 45 -5.376864 2 C py
190 5.132018 7 C py 276 -4.832140 13 H s
Vector 76 Occ=0.000000D+00 E= 5.450561D-01
MO Center= 2.8D-01, -2.1D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.573939 7 C s 159 -20.191673 6 C s
101 19.558566 4 C s 189 12.781697 7 C px
73 -10.019268 3 C px 72 -9.574448 3 C s
45 -7.970214 2 C py 160 7.637193 6 C px
217 -5.456086 8 O s 102 -4.898678 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595560D-01
MO Center= 3.8D-01, 2.0D-01, -5.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.174544 7 C s 43 -30.452023 2 C s
130 -29.647329 5 C s 159 13.752834 6 C s
101 11.325948 4 C s 132 10.958265 5 C py
161 10.873783 6 C py 44 -9.997899 2 C px
72 -9.554805 3 C s 102 -9.316621 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703218D-01
MO Center= -1.8D-01, -7.6D-01, 2.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.061759 2 C s 159 -34.355938 6 C s
188 -14.712047 7 C s 189 14.146610 7 C px
190 -10.205763 7 C py 130 8.929427 5 C s
45 -7.454273 2 C py 132 -6.522404 5 C py
102 5.942916 4 C px 126 5.655515 5 C s
Vector 79 Occ=0.000000D+00 E= 5.957754D-01
MO Center= -1.9D-01, -2.3D-01, -1.6D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.238566 3 C s 14 -5.856774 1 O s
131 4.905631 5 C px 217 4.753154 8 O s
103 -4.509074 4 C py 39 4.294676 2 C s
74 4.297979 3 C py 44 -4.177406 2 C px
43 3.734135 2 C s 73 3.266001 3 C px
Vector 80 Occ=0.000000D+00 E= 6.007798D-01
MO Center= 6.1D-01, 2.2D-01, -7.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.097669 4 C s 43 -12.870702 2 C s
155 7.596747 6 C s 188 7.576493 7 C s
130 -7.348477 5 C s 184 6.070881 7 C s
68 -6.039630 3 C s 159 -5.215162 6 C s
217 -5.009589 8 O s 72 3.725548 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141476D-01
MO Center= 3.4D-01, 3.0D-01, -4.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.427070 2 C s 72 -8.383878 3 C s
189 7.937455 7 C px 14 -7.795120 1 O s
184 7.768328 7 C s 68 7.370268 3 C s
159 -6.518253 6 C s 160 6.210765 6 C px
39 6.063800 2 C s 130 5.808880 5 C s
Vector 82 Occ=0.000000D+00 E= 6.340901D-01
MO Center= 8.1D-01, 6.8D-01, -8.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.452871 2 C s 159 -7.752341 6 C s
160 7.004297 6 C px 101 -6.510471 4 C s
130 -5.654100 5 C s 189 5.463167 7 C px
131 -4.724510 5 C px 72 4.615337 3 C s
190 -4.254779 7 C py 74 4.127015 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418337D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.957609 5 C s 46 0.949148 2 C pz
188 0.949174 7 C s 75 -0.682558 3 C pz
101 0.665853 4 C s 43 -0.590993 2 C s
142 0.492156 5 C dxz 115 0.455609 4 C dyz
39 0.441018 2 C s 17 -0.392011 1 O pz
Vector 84 Occ=0.000000D+00 E= 6.553005D-01
MO Center= -5.0D-02, 6.4D-01, -1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.352345 3 C s 159 14.344312 6 C s
101 -14.156778 4 C s 188 -13.288273 7 C s
73 8.328950 3 C px 102 7.752504 4 C px
160 -7.636526 6 C px 97 7.313610 4 C s
189 -7.093352 7 C px 68 -6.706088 3 C s
Vector 85 Occ=0.000000D+00 E= 6.750504D-01
MO Center= 2.9D-01, 5.8D-01, -5.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.505730 6 C s 101 -11.592376 4 C s
126 10.974227 5 C s 97 -9.538156 4 C s
73 8.477944 3 C px 68 7.425287 3 C s
155 -6.613647 6 C s 103 5.766746 4 C py
130 -5.315174 5 C s 72 5.049219 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805200D-01
MO Center= 7.8D-02, 1.0D+00, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.902717 3 C pz 75 -0.666827 3 C pz
101 -0.666344 4 C s 159 0.669519 6 C s
188 -0.647345 7 C s 42 0.583562 2 C pz
67 -0.585642 3 C pz 100 0.523445 4 C pz
126 0.495011 5 C s 155 -0.410632 6 C s
Vector 87 Occ=0.000000D+00 E= 6.955047D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.206209 3 C pz 46 -1.092632 2 C pz
129 1.047149 5 C pz 191 0.891037 7 C pz
162 -0.699617 6 C pz 71 -0.683220 3 C pz
158 0.632548 6 C pz 125 -0.575049 5 C pz
154 -0.431698 6 C pz 104 -0.386579 4 C pz
Vector 88 Occ=0.000000D+00 E= 6.978470D-01
MO Center= -2.3D-01, 2.2D-01, -3.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.466731 2 C s 159 -17.077529 6 C s
101 -14.695646 4 C s 189 13.050488 7 C px
130 -11.654667 5 C s 160 10.286325 6 C px
190 -8.363414 7 C py 73 8.054295 3 C px
161 7.745950 6 C py 126 -7.644612 5 C s
Vector 89 Occ=0.000000D+00 E= 7.223824D-01
MO Center= 6.7D-01, 2.1D-01, -7.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.225325 4 C pz 162 0.898946 6 C pz
104 -0.783010 4 C pz 158 -0.724119 6 C pz
101 -0.702668 4 C s 72 -0.626215 3 C s
191 -0.609996 7 C pz 42 -0.582692 2 C pz
187 -0.558721 7 C pz 96 -0.525801 4 C pz
Vector 90 Occ=0.000000D+00 E= 7.304323D-01
MO Center= 1.4D-01, 8.1D-01, -3.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.878438 3 C s 132 -17.129452 5 C py
159 -14.621329 6 C s 102 14.127895 4 C px
188 -14.144511 7 C s 160 -10.766559 6 C px
101 8.177762 4 C s 103 -8.208657 4 C py
130 -8.032030 5 C s 74 7.256554 3 C py
Vector 91 Occ=0.000000D+00 E= 7.337108D-01
MO Center= 2.3D-01, 3.6D-01, -5.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.208352 6 C s 130 -16.148434 5 C s
101 -15.758987 4 C s 43 -14.924276 2 C s
72 14.839558 3 C s 73 11.313679 3 C px
45 11.235530 2 C py 68 -10.615026 3 C s
155 -10.271858 6 C s 189 -9.234916 7 C px
Vector 92 Occ=0.000000D+00 E= 7.530435D-01
MO Center= 4.4D-01, 3.5D-01, -5.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.666109 7 C s 130 -30.692570 5 C s
43 -27.377872 2 C s 101 24.182483 4 C s
39 12.909013 2 C s 44 -10.902198 2 C px
103 -9.418180 4 C py 131 8.773417 5 C px
126 8.384631 5 C s 189 7.493997 7 C px
Vector 93 Occ=0.000000D+00 E= 7.594166D-01
MO Center= -6.0D-01, 3.4D-01, 3.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.584072 7 C s 130 -3.435062 5 C s
43 -2.913817 2 C s 101 2.405173 4 C s
46 1.435137 2 C pz 75 -1.373416 3 C pz
104 1.199272 4 C pz 44 -1.144505 2 C px
39 1.122293 2 C s 126 1.123046 5 C s
Vector 94 Occ=0.000000D+00 E= 7.734020D-01
MO Center= 2.2D-01, 3.4D-01, -3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.432486 2 C pz 158 -1.220483 6 C pz
162 1.166481 6 C pz 71 -1.135132 3 C pz
133 -0.869114 5 C pz 75 0.680477 3 C pz
129 0.633177 5 C pz 188 0.632476 7 C s
191 -0.541505 7 C pz 57 0.526047 2 C dyz
Vector 95 Occ=0.000000D+00 E= 7.770442D-01
MO Center= 1.1D+00, 4.1D-01, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.212125 5 C pz 104 2.096098 4 C pz
162 1.652081 6 C pz 129 1.627053 5 C pz
75 -1.540263 3 C pz 100 -1.465927 4 C pz
188 -0.968491 7 C s 71 0.959245 3 C pz
130 0.935455 5 C s 158 -0.886624 6 C pz
Vector 96 Occ=0.000000D+00 E= 7.836374D-01
MO Center= 1.2D+00, 2.8D-01, -1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.568017 5 C s 188 -20.556314 7 C s
159 14.564864 6 C s 97 12.919023 4 C s
189 -10.086726 7 C px 101 -9.942900 4 C s
160 -9.435574 6 C px 126 -8.384234 5 C s
103 7.316142 4 C py 39 6.034110 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006818D-01
MO Center= 7.6D-01, 1.0D+00, -9.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.609711 2 C s 188 -29.209459 7 C s
130 24.464007 5 C s 101 -21.208185 4 C s
97 14.174765 4 C s 131 -13.336450 5 C px
126 -11.188670 5 C s 74 10.210912 3 C py
39 -9.923502 2 C s 159 -9.726659 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063086D-01
MO Center= 1.0D+00, 9.8D-01, -1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.275244 2 C s 102 12.268953 4 C px
72 11.313139 3 C s 188 -10.799092 7 C s
132 -10.430716 5 C py 126 8.562019 5 C s
160 -7.474483 6 C px 255 -6.430173 11 H s
103 6.125880 4 C py 43 5.880803 2 C s
Vector 99 Occ=0.000000D+00 E= 8.158692D-01
MO Center= 1.2D+00, 5.0D-01, 2.8D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.706058 6 C s 72 23.744579 3 C s
130 -22.956827 5 C s 73 17.174000 3 C px
43 -14.583100 2 C s 131 13.462013 5 C px
101 -13.307114 4 C s 160 -12.385158 6 C px
45 11.822542 2 C py 155 -11.760401 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161780D-01
MO Center= 2.9D-01, -6.3D-02, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.231553 5 C s 159 -8.226759 6 C s
72 -7.165416 3 C s 73 -5.479203 3 C px
43 4.687472 2 C s 131 -4.553405 5 C px
126 -3.933018 5 C s 101 3.687729 4 C s
68 3.632964 3 C s 45 -3.503085 2 C py
Vector 101 Occ=0.000000D+00 E= 8.264979D-01
MO Center= 9.4D-01, 1.6D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.439901 2 C s 159 -15.970320 6 C s
160 15.019748 6 C px 101 -11.314796 4 C s
68 -10.685206 3 C s 184 -8.383961 7 C s
39 8.313331 2 C s 189 8.017955 7 C px
132 7.591476 5 C py 44 7.119902 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323243D-01
MO Center= 1.7D-01, -4.4D-01, 1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.170180 7 C s 101 11.983031 4 C s
159 -8.865851 6 C s 126 7.690880 5 C s
39 -7.038453 2 C s 188 6.765776 7 C s
130 -6.566276 5 C s 103 -6.368169 4 C py
217 -5.789969 8 O s 161 -5.399025 6 C py
Vector 103 Occ=0.000000D+00 E= 8.585899D-01
MO Center= 6.8D-01, 3.3D-01, -8.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.816416 6 C pz 42 0.759855 2 C pz
71 -0.753118 3 C pz 187 -0.754979 7 C pz
46 0.521019 2 C pz 242 0.479476 9 H pz
173 0.465274 6 C dyz 262 0.458054 11 H pz
17 -0.430696 1 O pz 202 0.396690 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.746745D-01
MO Center= 7.8D-01, 8.2D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.971245 3 C pz 188 -0.869839 7 C s
187 0.693020 7 C pz 42 -0.682783 2 C pz
75 -0.618006 3 C pz 272 0.600300 12 H pz
129 -0.594813 5 C pz 84 0.466723 3 C dxz
46 0.448545 2 C pz 43 0.417950 2 C s
Vector 105 Occ=0.000000D+00 E= 8.794568D-01
MO Center= 4.9D-01, 1.6D-02, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.474389 7 C s 72 -11.984885 3 C s
130 -11.218294 5 C s 43 -10.644124 2 C s
132 10.266907 5 C py 68 9.350632 3 C s
102 -8.869444 4 C px 160 8.342113 6 C px
101 7.296596 4 C s 184 -7.049557 7 C s
Vector 106 Occ=0.000000D+00 E= 9.041281D-01
MO Center= -1.0D-01, -1.5D-01, -8.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.109552 7 C s 155 12.603535 6 C s
39 -9.259400 2 C s 72 7.971024 3 C s
132 -7.184700 5 C py 160 -6.037970 6 C px
68 5.659835 3 C s 189 -5.526223 7 C px
130 5.458265 5 C s 102 5.277842 4 C px
Vector 107 Occ=0.000000D+00 E= 9.166610D-01
MO Center= -3.5D-01, 5.5D-01, 4.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.901824 6 C pz 187 -0.891174 7 C pz
242 -0.748237 9 H pz 100 -0.688968 4 C pz
46 -0.656825 2 C pz 55 0.508248 2 C dxz
262 0.490663 11 H pz 68 0.479731 3 C s
200 0.477741 7 C dxz 191 0.413313 7 C pz
Vector 108 Occ=0.000000D+00 E= 9.368499D-01
MO Center= 9.3D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.166286 4 C s 155 10.052355 6 C s
159 -9.760145 6 C s 126 -9.563784 5 C s
39 8.717029 2 C s 72 8.476455 3 C s
68 -8.351133 3 C s 103 -8.239046 4 C py
132 -7.239979 5 C py 97 7.123680 4 C s
Vector 109 Occ=0.000000D+00 E= 9.509500D-01
MO Center= 6.7D-01, 5.2D-01, -7.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.557192 2 C s 72 -8.896455 3 C s
159 8.638665 6 C s 184 -8.555674 7 C s
101 -8.414935 4 C s 68 -7.675307 3 C s
132 7.500467 5 C py 41 7.424889 2 C py
97 7.337745 4 C s 128 -6.947632 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602934D-01
MO Center= 2.1D-01, 3.4D-02, -3.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.711669 2 C dxz 202 0.655641 7 C dyz
282 0.609070 13 H pz 43 -0.598305 2 C s
188 0.567726 7 C s 252 0.547053 10 H pz
113 0.454549 4 C dxz 144 0.407082 5 C dyz
101 0.390073 4 C s 41 0.353071 2 C py
Vector 111 Occ=0.000000D+00 E= 9.877555D-01
MO Center= 1.4D-01, 1.5D-01, -3.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.493426 4 C s 43 -7.550429 2 C s
159 -4.486255 6 C s 68 4.372341 3 C s
184 -4.030665 7 C s 41 -3.964339 2 C py
132 -3.368785 5 C py 161 -3.333208 6 C py
103 -3.143752 4 C py 155 3.129808 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010242D+00
MO Center= 4.5D-02, 3.1D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.177647 4 C s 159 -16.092517 6 C s
39 10.279571 2 C s 184 10.292196 7 C s
73 -9.812842 3 C px 130 9.690096 5 C s
72 -9.001139 3 C s 45 -7.130390 2 C py
161 -6.182651 6 C py 102 -5.646698 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042216D+00
MO Center= 2.2D-01, 3.6D-01, -4.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.533749 2 C pz 187 -1.481282 7 C pz
71 -1.471629 3 C pz 158 1.136639 6 C pz
100 0.905720 4 C pz 86 0.851236 3 C dyz
129 -0.814973 5 C pz 171 -0.765045 6 C dxz
101 -0.745870 4 C s 159 0.611193 6 C s
Vector 114 Occ=0.000000D+00 E= 1.067618D+00
MO Center= -3.9D-01, 5.5D-01, 9.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.703374 2 C s 39 8.193036 2 C s
189 8.134761 7 C px 188 7.388106 7 C s
160 6.759273 6 C px 159 -6.475957 6 C s
101 -6.305535 4 C s 41 -6.142419 2 C py
69 -5.942189 3 C px 14 -5.519502 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095103D+00
MO Center= -1.2D-01, -4.9D-01, -7.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.015165 5 C s 185 12.934562 7 C px
41 -12.605845 2 C py 188 -12.569292 7 C s
43 10.740500 2 C s 159 -9.479305 6 C s
68 8.472185 3 C s 155 -7.159963 6 C s
39 6.070792 2 C s 184 -5.701940 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111518D+00
MO Center= 6.3D-02, 1.6D-01, -2.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.344739 4 C s 43 -8.369649 2 C s
186 -7.110626 7 C py 130 -6.892502 5 C s
188 6.104226 7 C s 217 -5.971548 8 O s
157 4.613995 6 C py 99 4.475041 4 C py
155 3.654413 6 C s 103 -3.372247 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125459D+00
MO Center= -2.8D-02, 2.2D-01, -1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.795111 2 C s 101 -10.601908 4 C s
68 9.920696 3 C s 40 -9.238765 2 C px
14 -8.747563 1 O s 130 7.874639 5 C s
103 5.450748 4 C py 70 -5.395722 3 C py
157 5.386173 6 C py 72 -5.224217 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151302D+00
MO Center= 9.7D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.033048 4 C dxz 158 1.005876 6 C pz
142 0.940253 5 C dxz 71 0.891607 3 C pz
184 -0.865350 7 C s 39 0.850082 2 C s
144 0.747922 5 C dyz 252 -0.738424 10 H pz
41 -0.682945 2 C py 186 -0.669765 7 C py
Vector 119 Occ=0.000000D+00 E= 1.164635D+00
MO Center= 2.0D-01, 2.4D-01, -3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.954514 4 C s 39 7.972365 2 C s
97 -7.357359 4 C s 186 -7.119025 7 C py
159 -5.525572 6 C s 184 -5.406245 7 C s
188 4.717486 7 C s 41 -4.633590 2 C py
40 4.014296 2 C px 43 -4.004191 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184222D+00
MO Center= 1.1D+00, 5.9D-02, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.786056 5 C pz 158 -1.516885 6 C pz
200 1.166700 7 C dxz 272 -0.991090 12 H pz
55 0.924978 2 C dxz 100 -0.889883 4 C pz
42 0.712216 2 C pz 115 0.704113 4 C dyz
86 0.689396 3 C dyz 84 0.680230 3 C dxz
Vector 121 Occ=0.000000D+00 E= 1.202092D+00
MO Center= 8.5D-01, 1.1D+00, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.192231 4 C pz 71 -1.737654 3 C pz
129 -1.459243 5 C pz 171 0.987355 6 C dxz
262 -0.909677 11 H pz 144 -0.815755 5 C dyz
57 0.781167 2 C dyz 104 -0.761521 4 C pz
42 0.733027 2 C pz 75 0.700538 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226492D+00
MO Center= -4.1D-01, 2.1D-01, 1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.520468 7 C s 184 8.349232 7 C s
130 -7.842584 5 C s 14 -6.513008 1 O s
44 -5.900675 2 C px 126 5.840273 5 C s
186 5.193462 7 C py 189 5.146961 7 C px
72 -4.924700 3 C s 10 4.890172 1 O s
Vector 123 Occ=0.000000D+00 E= 1.241427D+00
MO Center= -1.7D+00, -2.9D-01, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.732762 4 C s 155 10.302519 6 C s
43 -9.969252 2 C s 72 -9.744873 3 C s
126 -7.983860 5 C s 188 7.648754 7 C s
68 -7.531903 3 C s 159 7.344022 6 C s
14 7.064723 1 O s 132 6.138588 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245494D+00
MO Center= 1.9D-01, -5.7D-02, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.690221 4 C s 155 1.440269 6 C s
68 -1.324612 3 C s 46 1.281779 2 C pz
126 -1.188518 5 C s 57 -1.100708 2 C dyz
187 -1.100725 7 C pz 202 -1.059082 7 C dyz
158 1.032989 6 C pz 188 0.985304 7 C s
Vector 125 Occ=0.000000D+00 E= 1.268570D+00
MO Center= 1.0D+00, 5.0D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.935755 3 C s 97 -8.987104 4 C s
43 7.643996 2 C s 130 7.100175 5 C s
188 -5.583599 7 C s 186 -4.301928 7 C py
98 4.020500 4 C px 128 3.901032 5 C py
41 -3.877914 2 C py 184 -3.883219 7 C s
Vector 126 Occ=0.000000D+00 E= 1.272878D+00
MO Center= -1.8D+00, -3.1D-02, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.496935 6 C s 126 -4.191620 5 C s
39 4.090436 2 C s 184 -3.914244 7 C s
68 -3.652732 3 C s 97 3.539840 4 C s
186 -1.992820 7 C py 13 1.982890 1 O pz
40 1.871842 2 C px 127 1.835379 5 C px
Vector 127 Occ=0.000000D+00 E= 1.279037D+00
MO Center= -1.4D-01, -8.3D-01, -7.9D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.731403 3 C s 126 28.865114 5 C s
155 -28.792693 6 C s 97 -28.572494 4 C s
39 -27.968823 2 C s 184 22.008627 7 C s
40 -13.667893 2 C px 127 -13.677946 5 C px
70 -12.488725 3 C py 99 12.091578 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295303D+00
MO Center= -7.5D-02, -6.9D-02, -5.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.742997 7 C s 39 14.598656 2 C s
188 12.716479 7 C s 43 -12.559229 2 C s
155 11.411648 6 C s 101 10.632822 4 C s
130 -10.341258 5 C s 97 10.259215 4 C s
126 -9.654272 5 C s 68 -9.366667 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310459D+00
MO Center= 5.2D-01, 1.6D-01, -6.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.514566 5 C s 184 21.385231 7 C s
155 -20.389018 6 C s 97 -20.271485 4 C s
68 16.888947 3 C s 39 -16.494815 2 C s
99 10.420697 4 C py 127 -10.326224 5 C px
157 -10.165106 6 C py 101 -8.152379 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346949D+00
MO Center= -6.1D-01, 3.4D-01, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.044002 3 C s 188 10.498778 7 C s
39 -8.019478 2 C s 97 -6.885770 4 C s
160 6.771379 6 C px 132 6.394445 5 C py
72 -6.164547 3 C s 155 -5.982705 6 C s
10 5.832241 1 O s 70 -5.756097 3 C py
Vector 131 Occ=0.000000D+00 E= 1.349938D+00
MO Center= -3.8D-01, 5.0D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.408996 3 C s 155 -9.594441 6 C s
40 -6.901642 2 C px 184 5.673893 7 C s
70 -5.549561 3 C py 185 5.122234 7 C px
44 -4.541897 2 C px 64 -4.457777 3 C s
10 -4.339542 1 O s 14 -4.348210 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357030D+00
MO Center= -7.6D-01, -1.7D+00, 5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.078401 7 C pz 46 -2.420307 2 C pz
216 2.096995 8 O pz 220 -1.826068 8 O pz
162 -1.374503 6 C pz 202 1.197835 7 C dyz
75 1.049065 3 C pz 55 -0.964346 2 C dxz
17 0.807381 1 O pz 200 0.778573 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378439D+00
MO Center= 6.5D-02, 4.7D-01, -2.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.989508 4 C s 184 -11.075837 7 C s
43 9.954890 2 C s 101 -8.687757 4 C s
10 7.471247 1 O s 39 -7.379306 2 C s
69 -6.312710 3 C px 40 5.656380 2 C px
155 -4.977676 6 C s 132 4.257153 5 C py
Vector 134 Occ=0.000000D+00 E= 1.385734D+00
MO Center= 5.2D-01, 2.4D-01, -6.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.400454 2 C s 126 16.400887 5 C s
159 -12.909039 6 C s 39 -9.278395 2 C s
160 4.927024 6 C px 189 4.748735 7 C px
99 4.365746 4 C py 127 -4.371417 5 C px
130 -4.073129 5 C s 97 -3.945521 4 C s
Vector 135 Occ=0.000000D+00 E= 1.402961D+00
MO Center= 5.4D-01, 8.0D-02, -6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.618654 4 C dxz 173 1.443269 6 C dyz
200 1.423312 7 C dxz 171 1.338531 6 C dxz
84 1.235880 3 C dxz 115 -0.928176 4 C dyz
71 0.795636 3 C pz 187 0.649143 7 C pz
129 -0.588801 5 C pz 101 0.569574 4 C s
Vector 136 Occ=0.000000D+00 E= 1.415640D+00
MO Center= 2.1D-01, 1.7D-01, -6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.891471 5 C dyz 57 1.776885 2 C dyz
84 1.674560 3 C dxz 130 -1.112836 5 C s
159 0.950248 6 C s 43 -0.902010 2 C s
158 0.857914 6 C pz 115 0.787181 4 C dyz
173 0.785067 6 C dyz 171 0.681021 6 C dxz
Vector 137 Occ=0.000000D+00 E= 1.427402D+00
MO Center= 2.9D-01, -3.6D-03, -1.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.782743 4 C s 130 8.547588 5 C s
159 -8.082627 6 C s 97 -7.032987 4 C s
126 -6.792315 5 C s 155 5.318280 6 C s
39 4.618764 2 C s 184 -4.455506 7 C s
73 -4.408650 3 C px 40 4.382824 2 C px
Vector 138 Occ=0.000000D+00 E= 1.434904D+00
MO Center= -5.5D-01, -1.6D+00, 4.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.910002 6 C s 43 22.271243 2 C s
189 12.503175 7 C px 160 6.044886 6 C px
190 -5.643193 7 C py 39 -5.579377 2 C s
45 -5.544971 2 C py 97 -5.155526 4 C s
126 3.703272 5 C s 72 -3.209346 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440807D+00
MO Center= 1.0D+00, -5.4D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.933623 2 C s 126 -15.683039 5 C s
155 14.017236 6 C s 97 12.790687 4 C s
72 -10.808195 3 C s 159 -10.804560 6 C s
130 9.334002 5 C s 68 -6.949613 3 C s
160 6.968842 6 C px 156 -6.832718 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455826D+00
MO Center= 2.7D-01, 1.0D-01, -4.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.650228 5 C dxz 202 1.359620 7 C dyz
42 -1.285520 2 C pz 187 1.248885 7 C pz
191 -1.136552 7 C pz 55 -1.121147 2 C dxz
46 1.083804 2 C pz 57 1.031994 2 C dyz
86 -0.892167 3 C dyz 115 -0.840706 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478289D+00
MO Center= 7.6D-01, 7.9D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.060935 4 C s 68 -10.984808 3 C s
39 10.069060 2 C s 184 -8.998475 7 C s
43 6.291511 2 C s 40 6.104176 2 C px
186 -5.289439 7 C py 101 -4.628231 4 C s
69 -3.777525 3 C px 72 3.636020 3 C s
Vector 142 Occ=0.000000D+00 E= 1.498001D+00
MO Center= 9.1D-01, 3.7D-01, -9.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.958375 5 C s 68 17.507277 3 C s
188 17.114843 7 C s 155 -17.013098 6 C s
97 -16.696077 4 C s 98 13.422204 4 C px
72 -13.122747 3 C s 43 -12.614275 2 C s
128 -12.480137 5 C py 69 12.254147 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501394D+00
MO Center= 7.2D-01, 1.0D+00, -8.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.158555 7 C s 97 -13.829267 4 C s
69 9.400996 3 C px 155 -9.323800 6 C s
41 9.129712 2 C py 43 -8.557660 2 C s
186 7.418997 7 C py 72 -5.500229 3 C s
98 5.303948 4 C px 126 5.065284 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511703D+00
MO Center= 6.9D-01, 4.1D-01, -8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.861095 3 C dyz 171 1.553055 6 C dxz
115 -1.332335 4 C dyz 173 -1.326735 6 C dyz
113 -1.143369 4 C dxz 188 1.083523 7 C s
97 -1.037499 4 C s 68 1.012527 3 C s
72 -0.958755 3 C s 84 -0.884526 3 C dxz
Vector 145 Occ=0.000000D+00 E= 1.518882D+00
MO Center= 8.6D-01, -3.3D-01, -9.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.844580 7 C s 155 -15.300892 6 C s
126 14.677019 5 C s 39 -11.969498 2 C s
186 10.782537 7 C py 159 9.109971 6 C s
188 -7.987363 7 C s 68 -7.177510 3 C s
157 -6.849350 6 C py 41 6.611557 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538284D+00
MO Center= 8.8D-01, 5.4D-01, -9.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.010100 3 C s 97 -19.692450 4 C s
126 17.497105 5 C s 39 -12.754949 2 C s
99 10.403610 4 C py 40 -8.918636 2 C px
70 -8.736010 3 C py 213 6.587880 8 O s
127 -6.222384 5 C px 128 6.165532 5 C py
Vector 147 Occ=0.000000D+00 E= 1.555417D+00
MO Center= 2.9D-01, 6.3D-01, -4.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.511038 2 C s 39 11.352532 2 C s
155 -11.298997 6 C s 159 -9.706986 6 C s
101 -5.857330 4 C s 74 5.706409 3 C py
185 5.460670 7 C px 131 -5.331320 5 C px
189 5.348719 7 C px 102 5.119418 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578983D+00
MO Center= 1.1D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.187325 7 C s 39 13.951411 2 C s
68 -10.289399 3 C s 160 9.546169 6 C px
130 -7.902302 5 C s 72 -7.289414 3 C s
10 6.657403 1 O s 40 6.405059 2 C px
126 6.288406 5 C s 132 6.288859 5 C py
Vector 149 Occ=0.000000D+00 E= 1.604338D+00
MO Center= -8.4D-01, 7.3D-01, 5.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.267315 6 C s 186 -9.251911 7 C py
41 -8.458531 2 C py 130 -8.108368 5 C s
184 -7.426413 7 C s 72 6.560434 3 C s
73 6.592677 3 C px 97 -6.094250 4 C s
128 5.694229 5 C py 213 -5.626554 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611884D+00
MO Center= 8.2D-01, 6.1D-03, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.396422 2 C s 186 -12.535028 7 C py
40 11.809179 2 C px 68 -9.722744 3 C s
213 -9.047096 8 O s 184 -8.235971 7 C s
126 7.640042 5 C s 10 7.035996 1 O s
43 -6.593145 2 C s 188 -5.234388 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637739D+00
MO Center= 4.2D-01, 2.6D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.433018 2 C s 68 -17.412821 3 C s
184 -16.580041 7 C s 43 -10.806987 2 C s
97 10.129379 4 C s 130 -9.948223 5 C s
155 9.875024 6 C s 188 9.212780 7 C s
131 6.991145 5 C px 41 -5.712357 2 C py
Vector 152 Occ=0.000000D+00 E= 1.646914D+00
MO Center= 3.8D-01, 7.1D-02, -3.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.754638 5 C dyz 39 -2.284881 2 C s
113 -2.220956 4 C dxz 188 -1.825695 7 C s
84 -1.795670 3 C dxz 184 1.782380 7 C s
155 -1.696246 6 C s 171 1.685423 6 C dxz
57 -1.608584 2 C dyz 86 -1.595437 3 C dyz
Vector 153 Occ=0.000000D+00 E= 1.651714D+00
MO Center= 2.1D-02, 3.9D-01, -3.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.930256 2 C s 188 15.267615 7 C s
184 -14.819784 7 C s 155 14.098836 6 C s
185 -13.660132 7 C px 130 -12.834712 5 C s
156 -10.739313 6 C px 101 9.227588 4 C s
70 8.692534 3 C py 41 8.273873 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668240D+00
MO Center= 3.4D-01, 6.7D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.813185 6 C s 101 -12.410146 4 C s
155 -11.824303 6 C s 68 -10.864448 3 C s
97 10.659928 4 C s 72 9.917675 3 C s
73 8.715053 3 C px 184 7.133801 7 C s
45 7.044259 2 C py 130 -6.650182 5 C s
Vector 155 Occ=0.000000D+00 E= 1.700376D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.853708 5 C dxz 115 -2.399524 4 C dyz
173 2.036740 6 C dyz 86 1.482211 3 C dyz
113 -1.336495 4 C dxz 133 1.274621 5 C pz
104 -1.246460 4 C pz 84 -1.203330 3 C dxz
191 1.208021 7 C pz 129 -1.197400 5 C pz
Vector 156 Occ=0.000000D+00 E= 1.714869D+00
MO Center= 9.2D-01, 1.2D-01, -9.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.684457 2 C s 130 18.603964 5 C s
188 -12.751005 7 C s 97 9.554262 4 C s
159 -8.987719 6 C s 155 8.714188 6 C s
131 -7.881209 5 C px 101 -7.610582 4 C s
126 -7.494115 5 C s 72 -6.471082 3 C s
Vector 157 Occ=0.000000D+00 E= 1.733910D+00
MO Center= 2.3D-01, -1.7D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.019746 7 C s 155 29.663830 6 C s
68 -28.303634 3 C s 39 26.838130 2 C s
126 -26.072487 5 C s 97 21.657986 4 C s
185 -12.137422 7 C px 40 11.083296 2 C px
213 -10.644740 8 O s 101 -10.289183 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817420D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.736963 6 C s 72 6.030420 3 C s
160 -5.030097 6 C px 43 -4.909612 2 C s
73 4.750809 3 C px 45 4.346257 2 C py
131 4.313179 5 C px 130 -4.117799 5 C s
101 -3.423376 4 C s 102 3.227679 4 C px
Vector 159 Occ=0.000000D+00 E= 1.848166D+00
MO Center= -7.6D-02, -1.8D-01, -1.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.183404 2 C s 184 -14.741740 7 C s
126 -10.789214 5 C s 97 10.715747 4 C s
68 -10.590836 3 C s 186 -10.350482 7 C py
188 -8.676225 7 C s 155 8.314850 6 C s
40 7.929876 2 C px 157 7.181518 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899723D+00
MO Center= -4.2D-02, -8.0D-01, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.016863 2 C s 68 -11.064080 3 C s
155 9.799697 6 C s 184 -6.539941 7 C s
186 -6.162252 7 C py 126 -6.036506 5 C s
213 -5.902405 8 O s 40 5.619545 2 C px
101 5.620413 4 C s 97 5.546912 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939099D+00
MO Center= -1.3D+00, -6.8D-01, 9.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.394688 1 O dyz 200 -1.186930 7 C dxz
229 1.079741 8 O dxz 171 -0.995798 6 C dxz
159 -0.616884 6 C s 242 -0.617001 9 H pz
144 -0.596647 5 C dyz 202 0.543393 7 C dyz
155 0.531187 6 C s 13 0.511998 1 O pz
Vector 162 Occ=0.000000D+00 E= 1.944816D+00
MO Center= 4.4D-01, -4.2D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.320011 6 C s 155 -5.698161 6 C s
43 -4.506202 2 C s 68 4.335701 3 C s
126 3.797112 5 C s 39 -3.515560 2 C s
73 3.128651 3 C px 172 3.067659 6 C dyy
97 -2.630586 4 C s 157 -2.581323 6 C py
Vector 163 Occ=0.000000D+00 E= 2.031411D+00
MO Center= -7.7D-01, 1.5D-01, 5.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.700678 7 C s 68 -4.849842 3 C s
132 3.907416 5 C py 160 3.882829 6 C px
72 -3.780092 3 C s 130 -3.797654 5 C s
56 3.683202 2 C dyy 97 3.515052 4 C s
82 -3.391722 3 C dxx 161 3.012362 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075831D+00
MO Center= -1.3D+00, -2.7D-01, 9.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.726736 2 C dxz 26 1.679987 1 O dxz
231 1.020732 8 O dyz 84 -0.785457 3 C dxz
13 0.749698 1 O pz 86 0.747608 3 C dyz
200 0.551575 7 C dxz 113 -0.454893 4 C dxz
216 0.401754 8 O pz 171 0.370246 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.092753D+00
MO Center= 9.4D-01, 7.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.453335 6 C s 39 4.920281 2 C s
98 -4.771767 4 C px 186 -4.758531 7 C py
68 -4.731636 3 C s 128 4.596480 5 C py
184 -4.541484 7 C s 69 -4.355193 3 C px
141 4.103083 5 C dxy 112 -3.738456 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104249D+00
MO Center= -9.7D-01, -2.9D-01, 7.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.395595 2 C dyz 200 -1.947703 7 C dxz
171 -1.432144 6 C dxz 28 -1.392732 1 O dyz
84 1.390849 3 C dxz 144 -1.382592 5 C dyz
86 1.216144 3 C dyz 202 1.111476 7 C dyz
113 1.091330 4 C dxz 173 -0.905602 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151065D+00
MO Center= 9.8D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.926300 4 C s 68 -6.428075 3 C s
112 -5.706968 4 C dxy 83 -5.385367 3 C dxy
126 -3.955951 5 C s 141 -3.735162 5 C dxy
69 -3.471861 3 C px 159 -3.085822 6 C s
39 3.015252 2 C s 40 2.637144 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164508D+00
MO Center= 1.5D+00, 9.3D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.393666 5 C s 155 -8.646963 6 C s
97 -8.044409 4 C s 143 5.444897 5 C dyy
68 5.276597 3 C s 130 5.163089 5 C s
157 -5.037832 6 C py 39 -4.588976 2 C s
127 -4.378370 5 C px 99 4.220015 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257924D+00
MO Center= -1.5D-01, -3.9D-01, -4.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.964702 4 C s 43 -9.399262 2 C s
155 8.983204 6 C s 68 -8.568177 3 C s
126 -7.670556 5 C s 40 7.610224 2 C px
97 6.838741 4 C s 188 6.606683 7 C s
186 -5.613058 7 C py 39 5.281344 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366535D+00
MO Center= 2.5D-01, 4.8D-01, -8.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.544966 11 H s 114 -8.378907 4 C dyy
112 -7.315714 4 C dxy 244 -7.224730 10 H s
93 -6.873910 4 C s 97 6.562331 4 C s
83 -6.290014 3 C dxy 85 5.613151 3 C dyy
68 -5.118107 3 C s 64 4.976572 3 C s
Vector 171 Occ=0.000000D+00 E= 2.375220D+00
MO Center= -5.9D-01, -9.7D-01, 8.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.486035 7 C dyz 254 -2.479573 11 H s
114 2.222819 4 C dyy 55 -1.985326 2 C dxz
112 1.893260 4 C dxy 93 1.842178 4 C s
244 1.669254 10 H s 140 -1.621236 5 C dxx
97 -1.600743 4 C s 231 1.590240 8 O dyz
Vector 172 Occ=0.000000D+00 E= 2.388556D+00
MO Center= -4.0D-01, 1.3D-01, 7.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.803269 5 C dxx 264 -7.647104 12 H s
122 6.989982 5 C s 130 6.932849 5 C s
172 -5.989150 6 C dyy 126 -5.189904 5 C s
114 -5.101263 4 C dyy 274 5.031766 13 H s
151 -4.940142 6 C s 254 4.861927 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506992D+00
MO Center= -9.9D-01, 1.7D-01, 6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.199623 4 C s 10 9.618371 1 O s
140 9.634282 5 C dxx 43 9.137612 2 C s
264 -8.649590 12 H s 126 -7.873770 5 C s
97 7.559682 4 C s 155 7.212021 6 C s
234 -7.223037 9 H s 274 7.179521 13 H s
Vector 174 Occ=0.000000D+00 E= 2.546038D+00
MO Center= -1.0D+00, -3.8D-02, 7.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.276637 1 O s 130 4.094220 5 C s
126 3.845985 5 C s 72 -3.624447 3 C s
53 -3.304737 2 C dxx 11 3.253760 1 O px
39 -3.202017 2 C s 159 2.810889 6 C s
140 -2.709440 5 C dxx 264 2.715143 12 H s
Vector 175 Occ=0.000000D+00 E= 2.634244D+00
MO Center= -7.7D-01, 4.4D-01, 4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.415986 3 C dxy 68 11.021609 3 C s
130 -10.618429 5 C s 97 -10.169540 4 C s
39 -10.013785 2 C s 126 9.831234 5 C s
244 9.776768 10 H s 112 9.070173 4 C dxy
254 -8.351646 11 H s 155 -8.061687 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701437D+00
MO Center= -5.9D-01, -9.1D-02, 3.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.111620 6 C dxy 10 -7.518554 1 O s
274 7.308446 13 H s 199 6.691829 7 C dxy
126 -6.142637 5 C s 264 -5.842696 12 H s
140 5.751802 5 C dxx 155 5.218766 6 C s
172 -4.100936 6 C dyy 188 3.867452 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797811D+00
MO Center= 5.4D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628841 3 C pz 170 0.613466 6 C dxy
38 0.609111 2 C pz 125 0.596286 5 C pz
96 0.583510 4 C pz 199 0.574613 7 C dxy
63 -0.568715 3 C pz 183 0.568117 7 C pz
121 -0.552772 5 C pz 92 -0.535622 4 C pz
Vector 178 Occ=0.000000D+00 E= 2.813372D+00
MO Center= -9.0D-01, -1.1D+00, 6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.600613 6 C s 43 7.508715 2 C s
188 -7.001836 7 C s 159 -5.691689 6 C s
199 5.156049 7 C dxy 213 -4.994347 8 O s
126 -4.746375 5 C s 68 -4.475161 3 C s
170 4.408854 6 C dxy 40 3.918181 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835691D+00
MO Center= -8.2D-01, -1.4D+00, 6.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.380602 8 O s 186 6.450205 7 C py
39 -5.321642 2 C s 10 -5.234441 1 O s
215 4.665595 8 O py 180 -4.350818 7 C s
201 -4.271907 7 C dyy 40 -4.151916 2 C px
185 3.865549 7 C px 72 3.653387 3 C s
Vector 180 Occ=0.000000D+00 E= 2.945936D+00
MO Center= -1.5D+00, 8.9D-02, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.347515 6 C s 101 6.300375 4 C s
188 6.105094 7 C s 189 4.494251 7 C px
68 3.314167 3 C s 54 -3.023952 2 C dxy
44 -2.768406 2 C px 201 -2.739988 7 C dyy
130 -2.646235 5 C s 213 2.653950 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973982D+00
MO Center= 1.1D+00, 7.1D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.253730 5 C pz 67 -1.075321 3 C pz
121 -0.931863 5 C pz 63 0.793845 3 C pz
113 -0.556382 4 C dxz 154 0.419734 6 C pz
57 0.410257 2 C dyz 200 -0.371840 7 C dxz
173 -0.362657 6 C dyz 129 -0.345774 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990389D+00
MO Center= 1.1D+00, 7.8D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.344417 4 C pz 92 -0.988465 4 C pz
154 -0.916050 6 C pz 144 -0.708834 5 C dyz
150 0.676926 6 C pz 84 -0.544140 3 C dxz
38 -0.464022 2 C pz 68 0.410712 3 C s
184 0.390147 7 C s 100 -0.357200 4 C pz
Vector 183 Occ=0.000000D+00 E= 2.991496D+00
MO Center= 1.3D+00, 9.6D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.018595 5 C s 254 3.241182 11 H s
264 3.027067 12 H s 213 -2.839589 8 O s
184 2.795199 7 C s 101 2.762362 4 C s
244 2.525116 10 H s 40 -2.385010 2 C px
10 -2.314478 1 O s 274 1.938257 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013796D+00
MO Center= 5.5D-02, 6.3D-03, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.260428 2 C pz 154 -0.973400 6 C pz
34 -0.896004 2 C pz 150 0.726369 6 C pz
67 -0.535709 3 C pz 200 0.448034 7 C dxz
84 0.445089 3 C dxz 183 0.416768 7 C pz
86 0.408242 3 C dyz 63 0.391617 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066758D+00
MO Center= -1.2D-01, -4.3D-01, -6.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.480573 7 C pz 179 -1.012510 7 C pz
231 -0.652779 8 O dyz 67 -0.646335 3 C pz
57 0.640461 2 C dyz 187 -0.641301 7 C pz
200 -0.597199 7 C dxz 38 -0.585888 2 C pz
125 -0.485857 5 C pz 42 0.475234 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135666D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.917712 2 C s 186 -3.913555 7 C py
264 3.708274 12 H s 184 -3.479667 7 C s
244 -3.306564 10 H s 127 -3.106562 5 C px
130 2.906992 5 C s 274 2.911556 13 H s
254 -2.851683 11 H s 40 2.621525 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163921D+00
MO Center= 2.6D-01, 2.3D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.692878 2 C s 159 -6.751228 6 C s
189 4.306495 7 C px 160 3.573603 6 C px
155 2.874153 6 C s 190 -2.602226 7 C py
101 -2.260559 4 C s 186 -1.927076 7 C py
45 -1.895023 2 C py 274 1.804112 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201165D+00
MO Center= 1.1D+00, 5.1D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.915130 6 C s 68 5.651298 3 C s
70 -3.813735 3 C py 244 3.792230 10 H s
274 3.705867 13 H s 157 3.613927 6 C py
39 -3.123333 2 C s 126 -2.931969 5 C s
127 2.936784 5 C px 254 -2.715733 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254144D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.831985 5 C dyz 51 0.787786 2 C dyz
78 -0.696529 3 C dxz 107 0.681545 4 C dxz
165 -0.616502 6 C dxz 194 0.615689 7 C dxz
57 -0.514993 2 C dyz 80 -0.508498 3 C dyz
144 -0.467010 5 C dyz 109 -0.447868 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266718D+00
MO Center= 6.5D-01, 3.6D-01, -7.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.761090 5 C dxz 183 0.722932 7 C pz
109 0.661280 4 C dyz 49 -0.610690 2 C dxz
167 -0.609395 6 C dyz 80 0.583140 3 C dyz
84 0.491546 3 C dxz 142 -0.472107 5 C dxz
179 -0.464790 7 C pz 107 0.454802 4 C dxz
Vector 191 Occ=0.000000D+00 E= 3.298041D+00
MO Center= 6.6D-01, 3.5D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928568 5 C pz 154 0.886255 6 C pz
67 -0.877010 3 C pz 38 0.872421 2 C pz
96 0.852042 4 C pz 115 -0.791095 4 C dyz
202 -0.762040 7 C dyz 173 0.740427 6 C dyz
55 0.707829 2 C dxz 142 0.708337 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328351D+00
MO Center= -4.2D-01, 5.4D-02, 1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.034916 1 O s 43 5.624992 2 C s
159 -4.859916 6 C s 213 4.085623 8 O s
14 -3.031921 1 O s 68 -2.576126 3 C s
189 1.926222 7 C px 27 -1.763214 1 O dyy
45 -1.741786 2 C py 29 -1.654185 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.407768D+00
MO Center= 4.8D-01, 2.4D-01, -6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.492736 4 C s 10 2.350651 1 O s
159 -2.349487 6 C s 43 1.936510 2 C s
155 -1.683712 6 C s 101 1.516427 4 C s
184 -1.516860 7 C s 213 1.451965 8 O s
72 1.216104 3 C s 132 -1.113088 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424550D+00
MO Center= 2.3D-01, 1.3D-01, -3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.812759 8 O s 10 4.576465 1 O s
43 4.250677 2 C s 126 3.671477 5 C s
159 -2.514426 6 C s 157 -2.229222 6 C py
14 -2.175883 1 O s 186 2.133872 7 C py
39 -1.932450 2 C s 189 1.873016 7 C px
Vector 195 Occ=0.000000D+00 E= 3.478515D+00
MO Center= 7.2D-01, 2.7D-01, -7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.883787 2 C s 68 -4.890356 3 C s
184 3.242498 7 C s 70 2.381123 3 C py
101 -2.085977 4 C s 160 2.052392 6 C px
97 2.030281 4 C s 213 2.025739 8 O s
131 -1.747963 5 C px 159 -1.723780 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482484D+00
MO Center= 8.0D-01, 4.8D-01, -9.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.849997 3 C s 43 1.767464 2 C s
184 0.987723 7 C s 70 0.875433 3 C py
167 -0.849557 6 C dyz 126 -0.812884 5 C s
101 -0.788045 4 C s 39 0.767248 2 C s
78 0.749528 3 C dxz 136 0.710735 5 C dxz
Vector 197 Occ=0.000000D+00 E= 3.489563D+00
MO Center= -2.3D-02, -4.1D-01, -2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.942222 8 O s 155 10.392604 6 C s
39 8.554856 2 C s 68 -8.375836 3 C s
126 -7.905523 5 C s 188 -7.432419 7 C s
43 7.251481 2 C s 184 -6.719231 7 C s
186 -6.627115 7 C py 10 5.072894 1 O s
Vector 198 Occ=0.000000D+00 E= 3.492199D+00
MO Center= 5.6D-01, 3.7D-01, -6.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.012543 8 O s 155 4.836685 6 C s
39 4.191714 2 C s 68 -4.073311 3 C s
126 -3.940700 5 C s 43 3.533170 2 C s
188 -3.539727 7 C s 186 -2.994723 7 C py
184 -2.845576 7 C s 40 2.301515 2 C px
Vector 199 Occ=0.000000D+00 E= 3.504164D+00
MO Center= 3.4D-01, 2.7D-01, -4.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.453919 1 O s 43 7.300171 2 C s
97 6.825631 4 C s 184 -6.451943 7 C s
68 -5.439610 3 C s 40 4.979067 2 C px
213 -4.603080 8 O s 155 4.579075 6 C s
159 -4.306748 6 C s 69 -3.548213 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535060D+00
MO Center= 3.4D-01, -1.6D-01, -4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.952781 6 C dxz 196 -0.856520 7 C dyz
51 0.799726 2 C dyz 57 -0.792663 2 C dyz
171 -0.711164 6 C dxz 202 0.618812 7 C dyz
194 -0.606323 7 C dxz 187 -0.579927 7 C pz
80 -0.542915 3 C dyz 138 -0.518298 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562827D+00
MO Center= 5.9D-01, 6.4D-01, -7.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.736211 2 C s 213 -5.426490 8 O s
40 4.601644 2 C px 186 -4.609124 7 C py
126 -4.487121 5 C s 43 4.344656 2 C s
184 -4.354752 7 C s 10 4.040345 1 O s
70 3.462734 3 C py 97 3.023498 4 C s
Vector 202 Occ=0.000000D+00 E= 3.567082D+00
MO Center= 5.4D-01, 4.2D-01, -6.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.593264 4 C s 39 -4.748575 2 C s
97 -4.414810 4 C s 126 4.276416 5 C s
10 -3.624011 1 O s 159 -3.471340 6 C s
155 2.697845 6 C s 43 -2.583635 2 C s
14 2.365698 1 O s 132 -2.239875 5 C py
Vector 203 Occ=0.000000D+00 E= 3.575270D+00
MO Center= 4.1D-01, 4.5D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.229627 3 C s 103 3.147127 4 C py
130 2.953235 5 C s 39 -2.601313 2 C s
70 -2.427616 3 C py 159 2.360685 6 C s
101 -2.335175 4 C s 99 2.185628 4 C py
184 -2.111589 7 C s 41 -2.053635 2 C py
Vector 204 Occ=0.000000D+00 E= 3.576659D+00
MO Center= 4.5D-01, 4.3D-01, -6.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.952480 3 C s 103 2.930323 4 C py
130 2.527431 5 C s 70 -2.307759 3 C py
159 2.257920 6 C s 184 -2.225665 7 C s
99 2.099649 4 C py 39 -2.050890 2 C s
101 -2.060764 4 C s 41 -1.980974 2 C py
Vector 205 Occ=0.000000D+00 E= 3.589831D+00
MO Center= 1.1D+00, -8.6D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.607539 2 C s 155 -5.612841 6 C s
159 -5.463996 6 C s 130 4.443994 5 C s
160 4.463898 6 C px 72 -4.079301 3 C s
126 3.933056 5 C s 131 -3.785611 5 C px
213 3.649940 8 O s 157 -3.614358 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675710D+00
MO Center= 4.8D-01, 2.9D-01, -6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.690278 3 C s 213 -4.374337 8 O s
68 -4.140235 3 C s 186 -4.100517 7 C py
40 3.815048 2 C px 188 -3.503954 7 C s
132 -3.398355 5 C py 39 3.275831 2 C s
126 -2.865188 5 C s 185 -2.805279 7 C px
Vector 207 Occ=0.000000D+00 E= 3.682701D+00
MO Center= 6.5D-01, 1.6D-01, -7.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.551233 6 C s 43 -5.006847 2 C s
40 -3.193591 2 C px 130 -2.763086 5 C s
45 2.598746 2 C py 101 -2.597671 4 C s
127 2.319011 5 C px 189 -1.982230 7 C px
186 1.955459 7 C py 44 -1.836708 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710590D+00
MO Center= 2.1D-01, 3.5D-01, -3.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.325064 7 C dyz 196 1.251044 7 C dyz
107 -0.952267 4 C dxz 113 0.949767 4 C dxz
57 -0.684981 2 C dyz 51 0.596958 2 C dyz
71 0.566294 3 C pz 100 -0.552724 4 C pz
115 0.525025 4 C dyz 78 -0.502754 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724458D+00
MO Center= 6.4D-01, -1.0D-01, -7.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.317006 7 C dxz 194 1.203716 7 C dxz
171 -0.792074 6 C dxz 138 -0.768831 5 C dyz
115 0.728769 4 C dyz 109 -0.722597 4 C dyz
158 0.680813 6 C pz 165 0.671597 6 C dxz
144 0.668140 5 C dyz 86 -0.625223 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740239D+00
MO Center= 8.0D-01, 3.6D-01, -9.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.208068 2 C dxz 49 -0.994081 2 C dxz
142 -0.973999 5 C dxz 173 -0.948978 6 C dyz
129 0.851677 5 C pz 167 0.850122 6 C dyz
136 0.845680 5 C dxz 115 0.692585 4 C dyz
109 -0.640915 4 C dyz 84 -0.616540 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746314D+00
MO Center= -2.7D-01, -1.9D-01, 7.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.781065 7 C s 97 8.191279 4 C s
126 -5.914365 5 C s 101 -5.792080 4 C s
155 5.811624 6 C s 68 -5.171586 3 C s
130 -4.440611 5 C s 274 4.459804 13 H s
72 4.402982 3 C s 159 4.243060 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757876D+00
MO Center= 5.6D-01, 2.3D-01, -7.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.226410 2 C s 68 -3.614198 3 C s
97 3.417876 4 C s 184 -2.785878 7 C s
186 -2.351373 7 C py 264 -2.135288 12 H s
244 -2.004976 10 H s 72 1.767800 3 C s
10 -1.676924 1 O s 64 1.619211 3 C s
Vector 213 Occ=0.000000D+00 E= 3.762065D+00
MO Center= 4.5D-01, 4.3D-01, -5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.957242 6 C dxz 84 -0.913080 3 C dxz
57 -0.907231 2 C dyz 165 0.904332 6 C dxz
51 0.881609 2 C dyz 78 0.872465 3 C dxz
138 0.848574 5 C dyz 144 -0.846769 5 C dyz
80 0.638854 3 C dyz 86 -0.629671 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807337D+00
MO Center= 4.6D-01, 4.8D-01, -5.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.008225 5 C s 97 14.753161 4 C s
155 10.204069 6 C s 68 -8.649630 3 C s
184 -6.445264 7 C s 99 -6.257955 4 C py
127 6.164475 5 C px 39 5.618279 2 C s
157 4.533101 6 C py 69 -4.315420 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863729D+00
MO Center= 5.9D-01, -1.0D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.279642 6 C s 184 -6.087303 7 C s
185 -4.245420 7 C px 39 3.644038 2 C s
254 3.432892 11 H s 130 -3.278452 5 C s
156 -3.044038 6 C px 244 -2.953642 10 H s
114 -2.762493 4 C dyy 85 2.447013 3 C dyy
Vector 216 Occ=0.000000D+00 E= 3.867770D+00
MO Center= 5.5D-01, 3.0D-01, -6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.746060 2 C dxz 202 -1.680603 7 C dyz
142 1.661971 5 C dxz 115 -1.464461 4 C dyz
86 1.455018 3 C dyz 173 1.440059 6 C dyz
71 -1.034736 3 C pz 129 -1.037578 5 C pz
100 0.987898 4 C pz 158 0.972873 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.883865D+00
MO Center= 7.5D-01, 5.1D-01, -8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.241387 3 C s 39 -5.266520 2 C s
97 -4.808327 4 C s 130 4.342935 5 C s
188 -4.063780 7 C s 122 -3.343705 5 C s
98 3.278354 4 C px 156 2.979594 6 C px
41 -2.931736 2 C py 143 -2.649979 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898670D+00
MO Center= -1.5D-01, 6.3D-01, -7.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.269444 5 C dyz 113 -1.071718 4 C dxz
171 1.021544 6 C dxz 84 -0.979248 3 C dxz
200 0.883866 7 C dxz 138 -0.839951 5 C dyz
57 -0.712278 2 C dyz 107 0.703793 4 C dxz
239 0.679278 9 H pz 78 0.672718 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.914151D+00
MO Center= 2.7D-01, 5.3D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.346778 2 C s 68 -10.193784 3 C s
126 -8.697492 5 C s 155 8.504618 6 C s
97 8.434094 4 C s 184 -8.301154 7 C s
70 5.533770 3 C py 40 5.397280 2 C px
127 4.745944 5 C px 264 -4.418270 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925392D+00
MO Center= 4.3D-01, 2.9D-01, -5.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.126126 7 C s 39 4.851497 2 C s
186 -4.320937 7 C py 72 -4.150963 3 C s
132 3.787487 5 C py 160 3.764811 6 C px
54 -3.373016 2 C dxy 112 -3.246387 4 C dxy
102 -3.000460 4 C px 40 2.817028 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968339D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.687074 2 C dyz 239 0.989743 9 H pz
200 -0.909030 7 C dxz 51 -0.895668 2 C dyz
144 -0.785027 5 C dyz 84 0.772216 3 C dxz
171 -0.657626 6 C dxz 202 0.644909 7 C dyz
86 0.637607 3 C dyz 242 -0.574609 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026367D+00
MO Center= 6.0D-01, 3.4D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.522048 7 C s 39 16.904797 2 C s
68 -13.152846 3 C s 97 13.085228 4 C s
155 12.957663 6 C s 126 -11.986275 5 C s
112 8.438565 4 C dxy 186 -7.636414 7 C py
40 7.503275 2 C px 170 -6.929140 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059576D+00
MO Center= 5.0D-01, 3.0D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.299820 7 C s 72 4.931750 3 C s
132 -4.310787 5 C py 159 -4.283942 6 C s
54 -3.820259 2 C dxy 102 3.431414 4 C px
141 -3.286668 5 C dxy 43 3.069883 2 C s
185 2.706562 7 C px 128 2.684305 5 C py
Vector 224 Occ=0.000000D+00 E= 4.097172D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.673148 10 H pz 269 0.616410 12 H pz
259 0.600300 11 H pz 252 -0.551671 10 H pz
80 -0.475503 3 C dyz 272 -0.472523 12 H pz
86 0.451095 3 C dyz 262 -0.451110 11 H pz
136 -0.428766 5 C dxz 109 -0.398019 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138445D+00
MO Center= 9.4D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.816329 10 H pz 252 -0.727222 10 H pz
142 -0.706461 5 C dxz 269 -0.709600 12 H pz
136 0.681813 5 C dxz 272 0.625198 12 H pz
86 0.614877 3 C dyz 80 -0.576668 3 C dyz
78 0.429785 3 C dxz 84 -0.409126 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163323D+00
MO Center= 1.5D+00, 9.8D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.858198 11 H pz 115 0.806658 4 C dyz
262 -0.797196 11 H pz 109 -0.716715 4 C dyz
279 -0.636922 13 H pz 173 0.580385 6 C dyz
167 -0.576333 6 C dyz 282 0.566422 13 H pz
86 -0.401049 3 C dyz 113 0.366178 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.181864D+00
MO Center= -6.2D-01, 4.8D-01, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.401759 2 C s 68 6.621295 3 C s
130 6.122247 5 C s 155 -5.472131 6 C s
97 -5.002987 4 C s 126 4.803373 5 C s
39 -4.095284 2 C s 188 -3.678434 7 C s
101 -3.525632 4 C s 159 -3.085336 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189609D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.829146 13 H pz 282 -0.762109 13 H pz
142 -0.658281 5 C dxz 269 -0.646025 12 H pz
272 0.637827 12 H pz 173 -0.587128 6 C dyz
158 0.533439 6 C pz 129 -0.506264 5 C pz
167 0.505204 6 C dyz 136 0.477171 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.212042D+00
MO Center= 1.7D-01, 1.9D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.025184 2 C s 126 -11.582354 5 C s
68 -10.607162 3 C s 155 10.335965 6 C s
184 -9.293024 7 C s 97 9.175284 4 C s
159 -5.318445 6 C s 70 4.485954 3 C py
40 4.193464 2 C px 43 4.181621 2 C s
Vector 230 Occ=0.000000D+00 E= 4.250015D+00
MO Center= 3.2D-01, 7.7D-01, -4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.934961 4 C s 184 -5.150942 7 C s
254 5.077298 11 H s 68 -5.018534 3 C s
93 -4.183886 4 C s 112 -3.909951 4 C dxy
114 -3.856176 4 C dyy 39 3.563953 2 C s
43 3.504845 2 C s 101 -3.145710 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266415D+00
MO Center= 7.0D-01, 4.5D-01, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.606306 4 C s 264 -3.603434 12 H s
126 -3.584467 5 C s 140 3.318753 5 C dxx
254 2.832915 11 H s 244 2.768425 10 H s
114 -2.707933 4 C dyy 274 -2.616792 13 H s
122 2.489106 5 C s 83 2.247393 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286749D+00
MO Center= 6.5D-01, 5.0D-01, -7.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.866898 6 C s 126 8.673790 5 C s
184 7.465899 7 C s 39 -5.469538 2 C s
97 -5.242926 4 C s 274 -5.200588 13 H s
188 4.967798 7 C s 140 -4.611441 5 C dxx
264 4.453416 12 H s 151 4.392161 6 C s
Vector 233 Occ=0.000000D+00 E= 4.326184D+00
MO Center= 3.4D-01, 1.8D-01, -4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.373272 4 C s 68 4.971093 3 C s
184 3.967244 7 C s 170 3.691832 6 C dxy
159 -3.471306 6 C s 101 3.103062 4 C s
126 3.032786 5 C s 39 -2.951515 2 C s
155 -2.952091 6 C s 199 2.556718 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373274D+00
MO Center= 9.1D-01, 7.1D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.003801 4 C s 68 -6.991868 3 C s
43 5.338322 2 C s 101 -5.074120 4 C s
64 4.137910 3 C s 93 -3.995388 4 C s
126 -3.927662 5 C s 155 3.894269 6 C s
184 -3.898961 7 C s 82 3.438493 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.407025D+00
MO Center= -2.4D-01, 6.2D-01, -1.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.373701 3 C s 126 7.798131 5 C s
39 -5.637198 2 C s 155 -5.548252 6 C s
97 -5.208352 4 C s 130 -3.598637 5 C s
93 3.138732 4 C s 41 -2.997820 2 C py
122 -2.815571 5 C s 70 -2.467253 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426979D+00
MO Center= 1.5D+00, 9.5D-01, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.357852 4 C s 128 -4.557023 5 C py
126 -4.163190 5 C s 72 -4.042119 3 C s
99 -4.045021 4 C py 143 2.931272 5 C dyy
93 -2.695788 4 C s 111 -2.689577 4 C dxx
102 -2.601018 4 C px 132 2.499442 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433263D+00
MO Center= -7.3D-01, 1.1D+00, 4.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.523978 4 C s 68 4.471490 3 C s
39 -3.400802 2 C s 40 -3.304818 2 C px
69 2.997371 3 C px 10 -2.675616 1 O s
98 2.598781 4 C px 43 2.550828 2 C s
170 -2.515303 6 C dxy 184 2.285067 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508616D+00
MO Center= 4.7D-01, 4.3D-01, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.492547 2 C s 159 -7.308017 6 C s
155 5.954829 6 C s 188 -5.737965 7 C s
39 -5.374239 2 C s 126 -4.983810 5 C s
130 4.957991 5 C s 41 -4.489106 2 C py
128 4.506542 5 C py 69 -4.408142 3 C px
Vector 239 Occ=0.000000D+00 E= 4.534936D+00
MO Center= 7.6D-01, 6.6D-02, -8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.507368 3 C s 130 -4.703092 5 C s
41 -4.584380 2 C py 128 4.382893 5 C py
274 4.251702 13 H s 83 4.153584 3 C dxy
185 4.108508 7 C px 98 -4.040793 4 C px
73 3.796209 3 C px 69 -3.726963 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580487D+00
MO Center= 4.7D-01, 8.0D-02, -6.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.049290 11 H s 112 -5.235331 4 C dxy
114 -5.154832 4 C dyy 264 -4.290136 12 H s
140 4.178765 5 C dxx 244 -4.039256 10 H s
184 -4.000367 7 C s 83 -3.831402 3 C dxy
85 3.299893 3 C dyy 159 -3.108362 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730266D+00
MO Center= 3.1D-01, 2.4D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.516617 7 C s 39 7.441459 2 C s
56 -7.086459 2 C dyy 122 6.214006 5 C s
93 -6.175165 4 C s 199 -6.028643 7 C dxy
64 5.841222 3 C s 151 -5.548901 6 C s
126 -5.470728 5 C s 68 -5.421007 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839107D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.866885 4 C s 126 2.682882 5 C s
244 2.621653 10 H s 159 2.478094 6 C s
264 -2.354518 12 H s 83 2.167727 3 C dxy
188 -2.157404 7 C s 68 -2.021194 3 C s
160 -2.008189 6 C px 39 -1.916249 2 C s
Vector 243 Occ=0.000000D+00 E= 4.881856D+00
MO Center= 4.1D-01, 7.9D-01, -5.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.641733 3 C s 188 -4.730053 7 C s
155 -4.457952 6 C s 43 4.321683 2 C s
130 4.100726 5 C s 170 3.680179 6 C dxy
83 -3.305409 3 C dxy 40 -2.491068 2 C px
101 -2.450817 4 C s 274 2.216047 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068850D+00
MO Center= 9.3D-01, -2.0D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.976396 6 C dxy 39 -2.204800 2 C s
274 1.996029 13 H s 264 -1.955638 12 H s
199 1.758409 7 C dxy 35 1.746175 2 C s
130 -1.693099 5 C s 254 -1.681493 11 H s
101 -1.636012 4 C s 85 -1.551594 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187591D+00
MO Center= -2.1D+00, 9.3D-02, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517412 1 O pz 5 -1.221626 1 O pz
13 -1.071527 1 O pz 46 -0.768003 2 C pz
17 0.547664 1 O pz 212 0.387102 8 O pz
75 0.375210 3 C pz 191 0.335314 7 C pz
208 -0.326198 8 O pz 42 0.300413 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231074D+00
MO Center= 5.0D-01, 5.5D-01, -6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.569428 2 C s 159 -4.975005 6 C s
189 2.073412 7 C px 37 -1.933914 2 C py
54 -1.844304 2 C dxy 66 -1.632731 3 C py
190 -1.404060 7 C py 131 -1.337824 5 C px
199 1.296776 7 C dxy 95 -1.244493 4 C py
Vector 247 Occ=0.000000D+00 E= 5.256469D+00
MO Center= 9.7D-01, 9.9D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.174778 5 C s 73 -1.679828 3 C px
161 -1.648563 6 C py 131 -1.480967 5 C px
65 1.457406 3 C px 83 -1.411381 3 C dxy
94 1.386417 4 C px 112 -1.302001 4 C dxy
74 1.287278 3 C py 159 -1.229051 6 C s
Vector 248 Occ=0.000000D+00 E= 5.314554D+00
MO Center= -8.5D-01, -1.9D+00, 6.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541456 8 O pz 191 -1.346744 7 C pz
208 -1.231217 8 O pz 46 1.084653 2 C pz
216 -1.059465 8 O pz 220 0.708551 8 O pz
162 0.686836 6 C pz 75 -0.551938 3 C pz
9 -0.430599 1 O pz 187 0.413034 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363493D+00
MO Center= 1.2D+00, 6.4D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.136173 2 C s 114 -3.848310 4 C dyy
159 -3.634930 6 C s 140 3.313898 5 C dxx
254 2.935455 11 H s 83 -2.615734 3 C dxy
85 2.495056 3 C dyy 170 2.501187 6 C dxy
264 -2.321387 12 H s 93 -2.246820 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383544D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.021851 5 C dxx 112 3.812348 4 C dxy
264 3.263361 12 H s 254 -2.953646 11 H s
172 2.851004 6 C dyy 43 2.523524 2 C s
159 -2.453798 6 C s 122 -2.146668 5 C s
141 -2.062105 5 C dxy 114 2.042281 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.640949D+00
MO Center= -5.0D-01, -1.5D+00, 3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.857222 7 C s 43 4.080142 2 C s
185 -3.909654 7 C px 189 3.733764 7 C px
159 -3.650266 6 C s 41 3.580899 2 C py
160 3.485169 6 C px 72 -3.376196 3 C s
156 -3.278950 6 C px 155 2.345558 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904915D+00
MO Center= -1.9D+00, 3.1D-01, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.892893 7 C s 186 3.112601 7 C py
40 -2.970764 2 C px 155 -2.741878 6 C s
68 2.666742 3 C s 188 -2.653498 7 C s
39 -2.439208 2 C s 83 -2.383441 3 C dxy
43 2.340458 2 C s 69 2.107213 3 C px
Vector 253 Occ=0.000000D+00 E= 6.270575D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.103319 3 C dxy 72 2.023603 3 C s
188 -1.969153 7 C s 56 -1.858598 2 C dyy
68 -1.850119 3 C s 159 1.824601 6 C s
101 -1.614705 4 C s 7 -1.437336 1 O px
97 1.380654 4 C s 8 1.368486 1 O py
Vector 254 Occ=0.000000D+00 E= 6.534856D+00
MO Center= -7.7D-01, -1.5D+00, 5.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.610670 3 C s 199 -4.515958 7 C dxy
39 4.261103 2 C s 101 4.013562 4 C s
155 3.890672 6 C s 43 -3.719239 2 C s
184 -3.330390 7 C s 40 3.299998 2 C px
170 -2.990095 6 C dxy 126 -2.843618 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037648D+00
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.323604 8 O dxz 22 1.266277 1 O dyz
28 -0.751023 1 O dyz 225 -0.679605 8 O dyz
229 -0.675581 8 O dxz 231 0.342535 8 O dyz
200 0.298829 7 C dxz 242 0.178055 9 H pz
171 0.163152 6 C dxz 13 -0.136126 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069536D+00
MO Center= -1.6D+00, -7.0D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.479148 1 O dyz 223 -0.975928 8 O dxz
28 -0.913735 1 O dyz 225 0.757803 8 O dyz
57 0.563437 2 C dyz 229 0.519222 8 O dxz
231 -0.409505 8 O dyz 20 0.404930 1 O dxz
200 -0.394911 7 C dxz 84 0.303066 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094217D+00
MO Center= -2.1D+00, 5.2D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.855151 1 O dxz 26 -1.187926 1 O dxz
55 -0.568232 2 C dxz 223 0.455745 8 O dxz
22 -0.372699 1 O dyz 225 0.315934 8 O dyz
229 -0.253355 8 O dxz 28 0.247177 1 O dyz
13 -0.242259 1 O pz 86 -0.234174 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143433D+00
MO Center= -7.6D-01, -2.1D+00, 6.1D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.336449 7 C dxy 170 1.883511 6 C dxy
130 1.465664 5 C s 56 1.437904 2 C dyy
68 -1.192976 3 C s 126 -1.167997 5 C s
83 -1.146767 3 C dxy 198 -1.084768 7 C dxx
112 -1.035519 4 C dxy 226 0.947184 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295713D+00
MO Center= -8.7D-01, -1.9D+00, 6.9D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.688720 8 O dyz 231 -1.221053 8 O dyz
223 0.932392 8 O dxz 202 -0.849239 7 C dyz
229 -0.673195 8 O dxz 55 0.550289 2 C dxz
20 -0.540085 1 O dxz 200 -0.494510 7 C dxz
216 -0.476232 8 O pz 26 0.432889 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398648D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.177922 1 O s 184 -1.729011 7 C s
54 1.643240 2 C dxy 12 1.584538 1 O py
188 1.496672 7 C s 234 -1.367512 9 H s
19 -1.348710 1 O dxy 39 -1.334703 2 C s
101 -1.298272 4 C s 25 1.194566 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507522D+00
MO Center= -1.8D+00, -3.8D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.605292 1 O s 40 2.152285 2 C px
35 -2.048024 2 C s 68 -1.940161 3 C s
11 1.803947 1 O px 53 -1.782697 2 C dxx
244 -1.556826 10 H s 130 1.502877 5 C s
85 1.432542 3 C dyy 64 1.394184 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571114D+00
MO Center= -1.2D+00, -1.3D+00, 9.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.562161 6 C s 54 2.494717 2 C dxy
201 1.551430 7 C dyy 43 -1.385447 2 C s
101 -1.309569 4 C s 155 -1.229205 6 C s
198 -1.223282 7 C dxx 25 1.133424 1 O dxy
39 1.127460 2 C s 19 -1.116032 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634755D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.664805 8 O s 184 3.805783 7 C s
155 -3.417931 6 C s 39 -3.234333 2 C s
186 3.097971 7 C py 10 -3.079598 1 O s
43 -2.450819 2 C s 101 2.427076 4 C s
126 2.161441 5 C s 234 2.042696 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721461D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.850677 8 O s 68 6.104571 3 C s
155 -5.720770 6 C s 39 -5.592225 2 C s
184 4.860544 7 C s 40 -4.578802 2 C px
186 4.312141 7 C py 130 -3.993426 5 C s
10 -3.871927 1 O s 188 3.719625 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777779D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.823735 4 C s 64 3.605698 3 C s
122 3.541162 5 C s 39 2.839831 2 C s
97 2.741782 4 C s 151 2.481464 6 C s
126 2.232119 5 C s 155 2.084075 6 C s
101 1.970495 4 C s 35 1.850668 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883043D+00
MO Center= 4.7D-01, 3.6D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.942157 3 C s 39 3.866210 2 C s
151 -3.465407 6 C s 122 -3.304334 5 C s
35 3.240087 2 C s 126 -2.851892 5 C s
68 2.102014 3 C s 155 -1.912410 6 C s
81 -1.704462 3 C dzz 76 -1.690109 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932267D+00
MO Center= 2.8D-01, -2.0D-01, -4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.664350 7 C s 93 -3.218838 4 C s
39 3.055076 2 C s 184 2.883733 7 C s
151 2.811367 6 C s 35 2.669678 2 C s
155 2.582515 6 C s 101 2.379021 4 C s
188 2.298110 7 C s 192 -2.079985 7 C dxx
Vector 268 Occ=0.000000D+00 E= 9.089804D+00
MO Center= 5.7D-01, 1.5D-01, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.074458 7 C s 188 -5.434608 7 C s
97 5.146735 4 C s 101 -4.578252 4 C s
39 -3.625257 2 C s 180 3.460478 7 C s
93 3.279122 4 C s 43 3.175310 2 C s
155 -3.129867 6 C s 130 2.983457 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134129D+00
MO Center= 4.9D-01, 3.2D-01, -6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.140784 6 C s 43 -6.023977 2 C s
68 -5.907182 3 C s 130 -5.707057 5 C s
39 5.673702 2 C s 155 -4.765991 6 C s
126 4.484952 5 C s 72 3.657788 3 C s
64 -2.865499 3 C s 45 2.848479 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231298D+00
MO Center= 6.8D-01, 3.3D-01, -7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.846599 4 C s 126 -6.813280 5 C s
68 -6.766126 3 C s 184 -6.714352 7 C s
155 6.440215 6 C s 39 6.359684 2 C s
130 3.081562 5 C s 101 -2.850578 4 C s
188 -2.774038 7 C s 43 2.598673 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791319D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.815776 1 O s 10 5.400407 1 O s
43 3.873963 2 C s 209 3.679288 8 O s
213 3.050266 8 O s 159 -3.033425 6 C s
18 -2.918456 1 O dxx 23 -2.926999 1 O dzz
21 -2.908785 1 O dyy 14 -2.805299 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808491D+01
MO Center= -1.1D+00, -1.6D+00, 8.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.601191 8 O s 209 6.488890 8 O s
39 -4.921108 2 C s 10 -4.441367 1 O s
184 4.284542 7 C s 155 -3.994842 6 C s
68 3.667426 3 C s 6 -3.443342 1 O s
186 3.413124 7 C py 126 3.081136 5 C s
Vector 273 Occ=0.000000D+00 E= 3.479096D+01
MO Center= 7.7D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.180368 2 C s 151 2.985898 6 C s
155 2.985909 6 C s 93 2.922454 4 C s
64 2.683278 3 C s 97 2.672712 4 C s
122 2.685403 5 C s 68 2.515370 3 C s
126 2.512165 5 C s 184 2.362155 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594830D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.606684 4 C s 155 -5.098524 6 C s
151 -4.208439 6 C s 93 3.824010 4 C s
101 -3.764032 4 C s 188 -3.460330 7 C s
147 3.127590 6 C s 89 -2.957963 4 C s
159 2.832118 6 C s 64 2.209388 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599878D+01
MO Center= 2.0D-01, 7.8D-01, -3.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.467060 6 C s 68 6.135274 3 C s
184 -5.601674 7 C s 155 4.512987 6 C s
64 4.382785 3 C s 72 -4.056164 3 C s
101 4.047392 4 C s 60 -3.453765 3 C s
126 -3.338152 5 C s 97 -3.277376 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603572D+01
MO Center= 1.1D+00, -2.6D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.317405 5 C s 43 5.793643 2 C s
130 5.567965 5 C s 184 5.443272 7 C s
122 -4.394371 5 C s 188 -4.096893 7 C s
180 3.683679 7 C s 118 3.438334 5 C s
39 -3.035809 2 C s 176 -2.919609 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613783D+01
MO Center= -1.1D-01, 2.8D-01, -1.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.992797 2 C s 130 -6.084195 5 C s
188 5.462130 7 C s 43 -5.396944 2 C s
35 4.409576 2 C s 31 -3.602648 2 C s
155 -3.307455 6 C s 101 3.105139 4 C s
53 -2.875376 2 C dxx 97 -2.885566 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666192D+01
MO Center= 2.4D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.179949 2 C s 184 -4.901201 7 C s
68 -4.308189 3 C s 64 -3.177671 3 C s
35 3.135824 2 C s 155 2.928177 6 C s
180 -2.818854 7 C s 151 2.773953 6 C s
97 2.727337 4 C s 122 -2.732780 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725271D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.475946 8 O s 209 3.863254 8 O s
6 3.594734 1 O s 10 3.524672 1 O s
205 -3.251867 8 O s 43 3.197460 2 C s
2 -2.864671 1 O s 159 -2.616013 6 C s
14 -2.308269 1 O s 188 2.139308 7 C s
Vector 280 Occ=0.000000D+00 E= 6.812919D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.279106 8 O s 10 6.235336 1 O s
39 5.594260 2 C s 184 -4.334691 7 C s
43 4.080803 2 C s 68 -4.063933 3 C s
155 4.067253 6 C s 6 3.856146 1 O s
186 -3.381478 7 C py 40 3.343462 2 C px
center of mass
--------------
x = -0.06284378 y = -0.07757590 z = -0.02847953
moments of inertia (a.u.)
------------------
603.030670022784 -100.991576953097 63.738034133240
-100.991576953097 728.675935421694 10.664597409582
63.738034133240 10.664597409582 1320.442274581331
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.305274 0.277670 0.277670 -0.250066
1 0 1 0 2.098570 1.026222 1.026222 0.046125
1 0 0 1 -0.004465 0.965536 0.965536 -1.935537
2 2 0 0 -42.730322 -222.153357 -222.153357 401.576393
2 1 1 0 -7.546973 -26.918573 -26.918573 46.290172
2 1 0 1 0.264870 17.826127 17.826127 -35.387383
2 0 2 0 -48.027473 -188.370413 -188.370413 328.713352
2 0 1 1 0.652288 2.805163 2.805163 -4.958039
2 0 0 2 -39.980696 -21.586725 -21.586725 3.192753
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170872 0.460929 0.321359 0.000168 -0.000287 -0.000077
2 C -1.549105 0.523483 0.096356 0.000286 0.000023 -0.000327
3 C -0.271316 2.795511 -0.011749 -0.000287 0.000331 -0.000028
4 C 2.372062 2.904388 -0.243167 -0.000162 -0.000281 0.000078
5 C 3.683122 0.624686 -0.364541 0.000094 -0.000368 0.000035
6 C 2.416981 -1.674276 -0.251613 0.000612 0.000754 -0.000108
7 C -0.277983 -1.902811 -0.002572 -0.000404 -0.000123 0.000288
8 O -1.444527 -3.987872 0.116447 -0.000263 -0.000202 0.000129
9 H -4.738590 2.185959 0.360794 -0.000039 0.000301 0.000005
10 H -1.356078 4.542104 0.090222 -0.000078 -0.000236 0.000129
11 H 3.339281 4.704758 -0.325475 0.000114 0.000066 0.000009
12 H 5.727009 0.638898 -0.551095 0.000070 0.000030 -0.000056
13 H 3.458939 -3.435924 -0.348715 -0.000110 -0.000008 -0.000079
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.15 |
----------------------------------------
| WALL | 0.00 | 6.91 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -382.25276176 -1.1D-05 0.00049 0.00012 0.00852 0.03844 1003.2
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 1.39287 -0.00014
2 Stretch 1 9 0.96124 0.00030
3 Stretch 2 3 1.38059 -0.00017
4 Stretch 2 7 1.45041 -0.00014
5 Stretch 3 4 1.40535 0.00015
6 Stretch 3 10 1.08935 -0.00015
7 Stretch 4 5 1.39312 0.00007
8 Stretch 4 11 1.08237 0.00011
9 Stretch 5 6 1.39014 -0.00036
10 Stretch 5 12 1.08610 0.00007
11 Stretch 6 7 1.43729 0.00049
12 Stretch 6 13 1.08430 -0.00005
13 Stretch 7 8 1.26588 0.00031
14 Bend 1 2 3 120.80254 -0.00010
15 Bend 1 2 7 116.35823 -0.00002
16 Bend 2 1 9 106.89341 -0.00006
17 Bend 2 3 4 121.79024 -0.00005
18 Bend 2 3 10 118.60359 -0.00009
19 Bend 2 7 6 112.89127 -0.00015
20 Bend 2 7 8 122.93092 -0.00002
21 Bend 3 2 7 122.83862 0.00013
22 Bend 3 4 5 117.65905 0.00008
23 Bend 3 4 11 120.68196 -0.00000
24 Bend 4 3 10 119.60606 0.00013
25 Bend 4 5 6 121.05148 -0.00009
26 Bend 4 5 12 119.61227 0.00003
27 Bend 5 4 11 121.65894 -0.00008
28 Bend 5 6 7 123.76605 0.00007
29 Bend 5 6 13 120.34896 0.00002
30 Bend 6 5 12 119.33624 0.00006
31 Bend 6 7 8 124.17773 0.00016
32 Bend 7 6 13 115.88494 -0.00009
33 Torsion 1 2 3 4 -179.88386 0.00001
34 Torsion 1 2 3 10 0.24148 0.00003
35 Torsion 1 2 7 6 179.61040 -0.00004
36 Torsion 1 2 7 8 -0.29561 -0.00001
37 Torsion 2 3 4 5 0.06464 0.00002
38 Torsion 2 3 4 11 179.98007 0.00000
39 Torsion 2 7 6 5 0.52527 0.00006
40 Torsion 2 7 6 13 -179.55594 0.00006
41 Torsion 3 2 1 9 0.34465 0.00002
42 Torsion 3 2 7 6 -0.67155 -0.00008
43 Torsion 3 2 7 8 179.42244 -0.00005
44 Torsion 3 4 5 6 -0.21383 -0.00004
45 Torsion 3 4 5 12 179.76260 -0.00004
46 Torsion 4 3 2 7 0.41028 0.00004
47 Torsion 4 5 6 7 -0.10692 -0.00000
48 Torsion 4 5 6 13 179.97775 -0.00000
49 Torsion 5 4 3 10 179.93808 -0.00000
50 Torsion 5 6 7 8 -179.57008 0.00003
51 Torsion 6 5 4 11 179.87161 -0.00002
52 Torsion 7 2 1 9 -179.93116 -0.00002
53 Torsion 7 2 3 10 -179.46439 0.00007
54 Torsion 7 6 5 12 179.91658 -0.00000
55 Torsion 8 7 6 13 0.34871 0.00003
56 Torsion 10 3 4 11 -0.14649 -0.00002
57 Torsion 11 4 5 12 -0.15195 -0.00002
58 Torsion 12 5 6 13 0.00125 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12113E-06
Largest S eigenvalue : 6.78450E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 257.8
Time prior to 1st pass: 257.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527612175 -7.19D+02 2.25D-04 2.53D-05 259.5
d= 0,ls=0.0,diis 2 -382.2527649611 -3.74D-06 1.44D-05 5.95D-07 261.1
d= 0,ls=0.0,diis 3 -382.2527649539 7.22D-09 1.57D-05 8.99D-07 262.8
d= 0,ls=0.0,diis 4 -382.2527650270 -7.32D-08 5.71D-06 9.88D-08 264.4
Total DFT energy = -382.252765027041
One electron energy = -1198.358742598917
Coulomb energy = 530.861362937656
Exchange-Corr. energy = -51.869354507864
Nuclear repulsion energy = 337.113969142084
Numeric. integr. density = 57.999997296839
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899663D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463274 1 O s
10 0.038662 1 O s 43 0.030279 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887396D+01
MO Center= -7.6D-01, -2.1D+00, 6.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045651 8 O s 39 -0.025795 2 C s
155 -0.025086 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005321D+01
MO Center= -8.2D-01, 2.8D-01, 5.2D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565171 2 C s 31 0.452669 2 C s
39 0.059377 2 C s 35 0.033824 2 C s
188 0.028759 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004257D+01
MO Center= -1.5D-01, -1.0D+00, -2.2D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565186 7 C s 176 0.452859 7 C s
184 0.050995 7 C s 180 0.034678 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001407D+01
MO Center= -1.4D-01, 1.5D+00, -7.1D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565037 3 C s 60 0.452624 3 C s
159 -0.045684 6 C s 68 0.042154 3 C s
64 0.038608 3 C s 155 0.027522 6 C s
101 0.026848 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000837D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564622 5 C s 118 0.452358 5 C s
126 0.046908 5 C s 130 -0.043961 5 C s
43 -0.042246 2 C s 122 0.036807 5 C s
188 0.030489 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000161D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564559 4 C s 89 0.452278 4 C s
97 0.044145 4 C s 93 0.037931 4 C s
188 -0.035101 7 C s 101 -0.033335 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987042D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044452 6 C s 151 0.036801 6 C s
159 -0.025344 6 C s
Vector 9 Occ=2.000000D+00 E=-8.943700D-01
MO Center= -2.0D+00, 3.8D-01, 1.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508265 1 O s 10 0.349994 1 O s
2 -0.172163 1 O s 35 0.129460 2 C s
39 0.123295 2 C s 1 -0.111607 1 O s
233 0.093467 9 H s 40 0.069881 2 C px
68 -0.067450 3 C s 36 -0.066507 2 C px
Vector 10 Occ=2.000000D+00 E=-7.911039D-01
MO Center= -5.7D-01, -1.7D+00, 4.0D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459617 8 O s 213 0.358364 8 O s
180 0.208350 7 C s 184 0.168513 7 C s
205 -0.159289 8 O s 204 -0.103282 8 O s
176 -0.097303 7 C s 39 -0.092885 2 C s
211 0.090845 8 O py 151 0.084546 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677391D-01
MO Center= 6.9D-01, 6.0D-01, -8.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248591 4 C s 64 0.245054 3 C s
122 0.238551 5 C s 151 0.168906 6 C s
35 0.156966 2 C s 209 -0.107629 8 O s
97 0.097130 4 C s 213 -0.097457 8 O s
89 -0.093873 4 C s 60 -0.089920 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705785D-01
MO Center= 6.0D-01, 4.0D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268794 3 C s 122 -0.263548 5 C s
151 -0.238679 6 C s 35 0.210276 2 C s
155 -0.108782 6 C s 68 0.107645 3 C s
6 -0.101591 1 O s 60 -0.102010 3 C s
118 0.097228 5 C s 126 -0.095917 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433157D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272083 4 C s 35 -0.219167 2 C s
180 -0.219105 7 C s 151 -0.180103 6 C s
209 0.161385 8 O s 213 0.145277 8 O s
39 -0.110355 2 C s 155 -0.109901 6 C s
89 -0.100748 4 C s 182 -0.097076 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537053D-01
MO Center= -3.1D-01, 3.1D-01, 6.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.209966 2 C s 151 0.194853 6 C s
64 0.188247 3 C s 68 0.156942 3 C s
35 -0.155150 2 C s 189 0.154985 7 C px
188 0.149058 7 C s 7 -0.138460 1 O px
159 -0.135401 6 C s 8 0.129941 1 O py
Vector 15 Occ=2.000000D+00 E=-4.159981D-01
MO Center= 5.4D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226225 7 C s 93 0.201920 4 C s
122 -0.195462 5 C s 65 0.125207 3 C px
152 -0.123913 6 C px 37 -0.121673 2 C py
209 -0.121771 8 O s 213 -0.104533 8 O s
264 -0.104528 12 H s 35 -0.103043 2 C s
Vector 16 Occ=2.000000D+00 E=-3.714263D-01
MO Center= -2.3D-01, 4.8D-01, -8.5D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161152 1 O px 36 -0.150042 2 C px
151 0.146502 6 C s 8 -0.144839 1 O py
130 0.133430 5 C s 66 0.131898 3 C py
234 -0.125018 9 H s 11 0.118686 1 O px
95 0.115628 4 C py 274 0.113000 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204729D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157756 4 C px 123 0.149764 5 C px
180 0.139047 7 C s 65 -0.135049 3 C px
254 0.129242 11 H s 188 0.122870 7 C s
8 0.119001 1 O py 264 0.118600 12 H s
90 0.113159 4 C px 119 0.108083 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006339D-01
MO Center= 5.9D-03, 3.6D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160948 2 C py 66 -0.147260 3 C py
7 0.144350 1 O px 11 0.114795 1 O px
181 0.115020 7 C px 180 -0.113835 7 C s
33 0.111774 2 C py 93 0.112271 4 C s
244 -0.106797 10 H s 62 -0.104605 3 C py
Vector 19 Occ=2.000000D+00 E=-2.638842D-01
MO Center= 5.3D-01, 3.8D-01, -6.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.148684 6 C px 66 0.145378 3 C py
244 0.140679 10 H s 35 -0.130957 2 C s
95 -0.122493 4 C py 274 -0.115559 13 H s
130 0.112816 5 C s 243 0.110612 10 H s
36 -0.107638 2 C px 180 0.106472 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453548D-01
MO Center= -1.1D+00, 1.4D-01, 7.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267801 1 O pz 13 0.231520 1 O pz
38 0.196703 2 C pz 5 0.183043 1 O pz
183 0.129932 7 C pz 34 0.127028 2 C pz
67 0.110050 3 C pz 42 0.108067 2 C pz
179 0.082985 7 C pz 212 0.081624 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434583D-01
MO Center= 4.0D-01, 2.2D-01, -5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168105 1 O py 153 0.165788 6 C py
10 -0.163092 1 O s 124 -0.138304 5 C py
123 -0.123902 5 C px 159 0.122869 6 C s
6 -0.120284 1 O s 12 0.120236 1 O py
4 0.118210 1 O py 95 0.117118 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213492D-01
MO Center= -8.2D-01, -6.0D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271010 4 C s 188 -0.267429 7 C s
43 0.251092 2 C s 211 -0.206621 8 O py
213 0.195297 8 O s 8 -0.178970 1 O py
209 0.150700 8 O s 215 -0.150093 8 O py
10 0.145757 1 O s 207 -0.145344 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960885D-01
MO Center= 8.0D-01, -4.7D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152085 4 C px 181 0.149139 7 C px
123 0.145154 5 C px 65 0.140182 3 C px
152 -0.132505 6 C px 156 -0.123335 6 C px
264 0.120074 12 H s 7 0.117511 1 O px
211 -0.114279 8 O py 274 -0.112672 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813483D-01
MO Center= -6.8D-02, -4.3D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167323 7 C py 211 -0.166622 8 O py
37 -0.150494 2 C py 213 0.143213 8 O s
210 -0.134537 8 O px 124 0.131933 5 C py
153 -0.130117 6 C py 207 -0.118993 8 O py
215 -0.119110 8 O py 178 0.116378 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793404D-01
MO Center= -3.6D-01, -1.3D-01, 1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270225 1 O pz 13 0.244242 1 O pz
5 0.185508 1 O pz 125 -0.141755 5 C pz
183 -0.142247 7 C pz 154 -0.139888 6 C pz
212 -0.128669 8 O pz 96 -0.113755 4 C pz
216 -0.109162 8 O pz 158 -0.102828 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433803D-01
MO Center= 2.0D-01, -2.8D-01, -3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.242027 8 O pz 216 0.214050 8 O pz
96 -0.184287 4 C pz 183 0.171100 7 C pz
208 0.166356 8 O pz 67 -0.144923 3 C pz
100 -0.138855 4 C pz 125 -0.127570 5 C pz
92 -0.121817 4 C pz 71 -0.114866 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.370471D-02
MO Center= 3.8D-01, 3.6D-01, -5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219438 3 C pz 71 0.197225 3 C pz
125 -0.193709 5 C pz 154 -0.185625 6 C pz
129 -0.173559 5 C pz 9 -0.164494 1 O pz
13 -0.159101 1 O pz 158 -0.156407 6 C pz
63 0.146397 3 C pz 38 0.139954 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.379361D-02
MO Center= -5.7D-01, -1.8D+00, 4.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.996998 2 C s 159 -0.917391 6 C s
189 0.459192 7 C px 210 0.343781 8 O px
214 0.334454 8 O px 190 -0.278985 7 C py
160 0.256462 6 C px 72 -0.241557 3 C s
206 0.240546 8 O px 130 0.218686 5 C s
Vector 29 Occ=2.000000D+00 E=-6.393030D-03
MO Center= 8.3D-02, -3.8D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248514 8 O pz 216 0.237722 8 O pz
100 0.203544 4 C pz 42 -0.197366 2 C pz
96 0.192797 4 C pz 38 -0.177418 2 C pz
158 -0.174745 6 C pz 208 0.171327 8 O pz
154 -0.164389 6 C pz 162 -0.145928 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472402D-02
MO Center= -7.9D-01, 3.3D+00, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.844604 2 C s 246 -3.579494 10 H s
130 3.237438 5 C s 256 -2.438416 11 H s
159 -2.403578 6 C s 74 2.054613 3 C py
101 1.900020 4 C s 73 -1.603662 3 C px
72 1.456771 3 C s 188 -1.372612 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050270D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.993230 7 C s 159 5.521759 6 C s
130 4.349885 5 C s 160 -3.984103 6 C px
266 -3.852374 12 H s 189 -3.672525 7 C px
256 -3.670473 11 H s 72 3.049750 3 C s
43 -2.916681 2 C s 131 2.924351 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189313D-01
MO Center= 2.0D+00, 9.7D-01, -2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.930279 7 C s 43 -7.623735 2 C s
256 5.872501 11 H s 101 5.736838 4 C s
102 -5.590639 4 C px 131 5.352159 5 C px
266 -5.371455 12 H s 130 -4.333528 5 C s
103 -4.195791 4 C py 72 -4.055357 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350560D-01
MO Center= 1.1D+00, -6.6D-02, -1.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.304142 2 C s 159 -10.405410 6 C s
130 9.886913 5 C s 276 -7.733377 13 H s
246 -7.213753 10 H s 161 -6.676243 6 C py
131 -6.133528 5 C px 44 6.008186 2 C px
45 -5.814254 2 C py 73 -5.533992 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493704D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.275316 5 C s 72 7.650049 3 C s
266 -7.027427 12 H s 256 6.977228 11 H s
43 -6.773124 2 C s 103 -6.533302 4 C py
131 6.559737 5 C px 246 -6.095651 10 H s
276 5.777555 13 H s 160 -3.974551 6 C px
Vector 35 Occ=0.000000D+00 E= 1.571803D-01
MO Center= 2.6D-01, 5.3D-01, -4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.308278 3 C pz 46 -0.761336 2 C pz
162 0.716672 6 C pz 133 -0.510208 5 C pz
104 -0.466808 4 C pz 42 -0.367202 2 C pz
158 0.253366 6 C pz 17 0.220899 1 O pz
38 -0.214166 2 C pz 71 0.201975 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.781974D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.001272 4 C pz 133 -1.582183 5 C pz
75 -0.953039 3 C pz 162 0.449162 6 C pz
187 0.302629 7 C pz 129 -0.246608 5 C pz
100 0.197056 4 C pz 183 0.193196 7 C pz
46 0.191799 2 C pz 125 -0.184107 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852623D-01
MO Center= -6.7D-01, -3.7D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.040115 6 C s 101 -8.116092 4 C s
130 -7.560386 5 C s 44 -5.615654 2 C px
73 5.511663 3 C px 188 4.374339 7 C s
45 3.964230 2 C py 161 3.845893 6 C py
246 3.521672 10 H s 72 3.281021 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888806D-01
MO Center= 1.4D+00, 1.2D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.089742 7 C s 133 -0.884757 5 C pz
101 0.799785 4 C s 130 -0.642114 5 C s
75 -0.605930 3 C pz 43 -0.495106 2 C s
46 0.368459 2 C pz 44 -0.327578 2 C px
189 0.313732 7 C px 100 0.308478 4 C pz
Vector 39 Occ=0.000000D+00 E= 2.005575D-01
MO Center= -1.6D+00, 5.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.158257 4 C s 188 28.719803 7 C s
43 -17.263156 2 C s 159 -15.216069 6 C s
73 -12.711055 3 C px 72 -10.548796 3 C s
130 -10.451289 5 C s 189 9.482018 7 C px
102 -9.123443 4 C px 44 -6.800129 2 C px
Vector 40 Occ=0.000000D+00 E= 2.118003D-01
MO Center= 3.9D-02, 4.2D-01, 1.3D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.975987 2 C s 130 15.734106 5 C s
188 -15.547150 7 C s 101 -11.104658 4 C s
131 -7.550814 5 C px 44 6.174847 2 C px
103 6.028380 4 C py 190 -5.482367 7 C py
102 5.080785 4 C px 256 -4.460759 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126789D-01
MO Center= 6.5D-01, 4.2D-01, -9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.547325 3 C pz 43 1.044122 2 C s
162 -0.968980 6 C pz 188 -0.753749 7 C s
101 -0.711399 4 C s 130 0.695594 5 C s
104 -0.652257 4 C pz 131 -0.512324 5 C px
190 -0.361952 7 C py 103 0.359344 4 C py
Vector 42 Occ=0.000000D+00 E= 2.192978D-01
MO Center= 2.3D+00, 1.7D+00, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.160321 7 C s 159 -11.356620 6 C s
72 -10.272625 3 C s 160 9.116627 6 C px
189 7.361869 7 C px 102 -7.246056 4 C px
130 -7.159051 5 C s 256 6.506457 11 H s
266 5.668919 12 H s 132 5.516483 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219532D-01
MO Center= 4.2D-01, 2.9D+00, -5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.615989 5 C s 43 21.507847 2 C s
188 -21.001720 7 C s 159 -9.950541 6 C s
131 -8.730020 5 C px 103 7.395731 4 C py
246 -6.953436 10 H s 74 6.079631 3 C py
44 5.762862 2 C px 45 -5.474487 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295804D-01
MO Center= -4.0D-02, -6.8D-02, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.238730 2 C pz 104 -0.840377 4 C pz
162 0.501902 6 C pz 191 0.481832 7 C pz
100 0.360564 4 C pz 75 -0.322783 3 C pz
101 0.280661 4 C s 220 -0.270503 8 O pz
43 -0.235375 2 C s 158 -0.233657 6 C pz
Vector 45 Occ=0.000000D+00 E= 2.364954D-01
MO Center= 1.5D+00, 6.1D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.660730 2 C s 159 -18.039365 6 C s
131 -12.432955 5 C px 130 11.515855 5 C s
101 -9.515562 4 C s 188 -9.048184 7 C s
266 8.420790 12 H s 189 7.241894 7 C px
44 6.801972 2 C px 72 -6.744948 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417181D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.724727 5 C s 72 26.437420 3 C s
159 24.433455 6 C s 73 18.367091 3 C px
102 15.231161 4 C px 101 -15.005155 4 C s
160 -12.673559 6 C px 43 -11.557127 2 C s
45 11.318826 2 C py 44 -10.241786 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555171D-01
MO Center= 8.4D-01, -5.5D-02, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.879861 4 C pz 133 -2.687849 5 C pz
191 2.428776 7 C pz 46 -1.437640 2 C pz
75 -0.989450 3 C pz 43 -0.518462 2 C s
187 -0.445143 7 C pz 100 -0.426989 4 C pz
129 0.410569 5 C pz 220 -0.322690 8 O pz
Vector 48 Occ=0.000000D+00 E= 2.594484D-01
MO Center= 7.0D-01, 1.1D+00, -8.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.974658 3 C s 43 13.305495 2 C s
74 13.159586 3 C py 103 -13.117016 4 C py
101 -11.333139 4 C s 130 -10.968578 5 C s
246 -7.016753 10 H s 256 6.260282 11 H s
102 6.198818 4 C px 161 -5.846568 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603510D-01
MO Center= 5.7D-01, -3.7D-01, -5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.150552 2 C s 72 -20.129562 3 C s
189 17.152066 7 C px 101 -16.358220 4 C s
130 15.791279 5 C s 132 15.299085 5 C py
102 -14.154005 4 C px 159 -12.784947 6 C s
160 10.292298 6 C px 190 -6.853318 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635977D-01
MO Center= 9.3D-02, 2.6D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.804444 3 C pz 46 3.640093 2 C pz
104 1.871401 4 C pz 162 -1.625078 6 C pz
72 -0.655456 3 C s 43 0.651788 2 C s
133 0.619596 5 C pz 191 -0.565308 7 C pz
71 0.493665 3 C pz 189 0.456228 7 C px
Vector 51 Occ=0.000000D+00 E= 2.705925D-01
MO Center= 1.3D+00, 4.8D-02, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.141616 2 C s 160 9.926120 6 C px
131 -8.284594 5 C px 276 -7.978332 13 H s
266 7.171705 12 H s 159 -6.556495 6 C s
103 6.368738 4 C py 44 5.394129 2 C px
161 -5.219453 6 C py 256 -5.036581 11 H s
Vector 52 Occ=0.000000D+00 E= 2.752006D-01
MO Center= 4.7D-01, 4.1D-01, -6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.193308 4 C s 159 -13.785425 6 C s
130 -12.156794 5 C s 103 -10.230385 4 C py
72 9.921437 3 C s 43 -9.036762 2 C s
132 -7.458878 5 C py 131 6.182950 5 C px
188 5.771805 7 C s 256 5.724120 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811819D-01
MO Center= 4.4D-01, -5.0D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.052483 7 C pz 46 7.439335 2 C pz
162 6.822745 6 C pz 133 -5.780675 5 C pz
75 -5.743090 3 C pz 104 5.273310 4 C pz
130 2.412959 5 C s 72 -1.615396 3 C s
131 -1.458323 5 C px 189 -1.206557 7 C px
Vector 54 Occ=0.000000D+00 E= 2.845143D-01
MO Center= 2.9D-01, 2.1D-02, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.815672 5 C s 72 -18.164483 3 C s
102 -9.182289 4 C px 188 -9.067414 7 C s
161 -8.725587 6 C py 159 8.678192 6 C s
131 -7.989118 5 C px 103 7.936300 4 C py
43 -7.545624 2 C s 132 7.553281 5 C py
Vector 55 Occ=0.000000D+00 E= 3.055492D-01
MO Center= 6.1D-01, -2.7D-01, -6.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.048286 6 C s 43 62.332781 2 C s
72 36.196611 3 C s 130 -32.974577 5 C s
102 29.986239 4 C px 189 27.751477 7 C px
132 -25.033471 5 C py 73 16.138712 3 C px
190 -15.623827 7 C py 103 -14.901500 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154431D-01
MO Center= 1.2D+00, -6.6D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.809875 4 C s 188 -49.359860 7 C s
159 -45.363063 6 C s 132 -42.514865 5 C py
130 40.238624 5 C s 160 -37.484551 6 C px
43 -30.583066 2 C s 161 -27.406379 6 C py
73 -15.091603 3 C px 45 -13.743675 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267087D-01
MO Center= 1.1D-01, 1.9D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.999363 4 C s 130 -44.146093 5 C s
188 39.301459 7 C s 43 -26.247258 2 C s
159 -25.806076 6 C s 103 -14.948338 4 C py
72 12.123866 3 C s 132 -9.604342 5 C py
131 9.536336 5 C px 189 8.361696 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385294D-01
MO Center= 1.5D-01, 3.2D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.141843 7 C s 72 -50.096026 3 C s
160 35.189700 6 C px 159 -29.950326 6 C s
132 29.798638 5 C py 102 -28.305883 4 C px
189 27.214291 7 C px 101 18.615955 4 C s
73 -16.932155 3 C px 161 13.262287 6 C py
Vector 59 Occ=0.000000D+00 E= 3.457834D-01
MO Center= 1.0D-01, 4.2D-01, -1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.244093 5 C s 43 43.075636 2 C s
159 -32.889261 6 C s 72 -29.804181 3 C s
188 -27.860514 7 C s 73 -21.549856 3 C px
44 19.645561 2 C px 45 -17.360639 2 C py
131 -11.618800 5 C px 103 11.411027 4 C py
Vector 60 Occ=0.000000D+00 E= 3.497707D-01
MO Center= 4.7D-01, -1.0D-02, -7.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.301670 5 C pz 104 2.156671 4 C pz
162 1.920778 6 C pz 75 -1.759286 3 C pz
188 -1.649294 7 C s 130 1.489664 5 C s
43 0.883811 2 C s 46 0.799632 2 C pz
158 -0.692843 6 C pz 191 -0.677408 7 C pz
Vector 61 Occ=0.000000D+00 E= 3.625958D-01
MO Center= -4.1D-01, 8.6D-01, -8.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.592538 7 C s 43 50.539242 2 C s
101 -38.822518 4 C s 72 21.524446 3 C s
130 18.654362 5 C s 102 17.559946 4 C px
73 15.209962 3 C px 44 14.320963 2 C px
159 -13.077356 6 C s 132 -11.354087 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811022D-01
MO Center= -1.7D+00, -1.2D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.707040 2 C pz 17 -2.195218 1 O pz
75 -1.724909 3 C pz 188 -1.222491 7 C s
191 -1.210591 7 C pz 43 1.079033 2 C s
101 -1.011018 4 C s 72 0.753515 3 C s
13 0.560893 1 O pz 220 -0.557866 8 O pz
Vector 63 Occ=0.000000D+00 E= 3.946778D-01
MO Center= -8.3D-02, 5.3D-01, -4.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.633474 7 C s 72 34.836582 3 C s
73 21.974886 3 C px 102 18.927448 4 C px
132 -17.848608 5 C py 160 -17.068934 6 C px
101 -15.787334 4 C s 43 14.219607 2 C s
161 -9.830501 6 C py 189 -8.479563 7 C px
Vector 64 Occ=0.000000D+00 E= 4.130035D-01
MO Center= 3.3D-01, 9.7D-02, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.910013 7 C s 72 -28.507807 3 C s
43 -25.558749 2 C s 132 25.514641 5 C py
102 -22.726504 4 C px 159 20.235689 6 C s
160 19.096303 6 C px 130 -14.020188 5 C s
74 -11.118039 3 C py 44 -6.444199 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160322D-01
MO Center= 9.9D-01, 1.2D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.807533 4 C s 102 -13.801646 4 C px
159 -13.071182 6 C s 73 -12.706943 3 C px
43 -12.335871 2 C s 131 10.986711 5 C px
72 -10.787937 3 C s 188 9.741606 7 C s
130 9.589345 5 C s 256 8.489314 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225569D-01
MO Center= -3.1D-01, 1.4D+00, 9.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.780432 5 C s 103 20.185293 4 C py
188 -18.506860 7 C s 74 -16.832654 3 C py
72 -15.047679 3 C s 159 14.062934 6 C s
189 -10.750598 7 C px 256 -9.135404 11 H s
160 -9.016721 6 C px 43 -8.422391 2 C s
Vector 67 Occ=0.000000D+00 E= 4.357074D-01
MO Center= 6.5D-01, 2.4D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.737372 5 C s 43 26.047722 2 C s
72 -23.980137 3 C s 159 -21.580860 6 C s
73 -16.972622 3 C px 131 -15.668331 5 C px
45 -12.062609 2 C py 188 -12.075781 7 C s
102 -9.169269 4 C px 44 9.055415 2 C px
Vector 68 Occ=0.000000D+00 E= 4.439899D-01
MO Center= 9.7D-01, -4.4D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.364646 5 C s 188 -13.811235 7 C s
43 12.464250 2 C s 159 -11.738192 6 C s
161 -11.741210 6 C py 131 -11.348571 5 C px
276 -8.174014 13 H s 45 -6.288237 2 C py
44 6.017038 2 C px 266 5.745053 12 H s
Vector 69 Occ=0.000000D+00 E= 4.542581D-01
MO Center= -1.4D-01, -1.6D+00, 3.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.803920 5 C s 72 -20.360813 3 C s
43 17.882399 2 C s 101 -15.857453 4 C s
132 13.112371 5 C py 102 -11.674697 4 C px
188 -11.517758 7 C s 44 10.372968 2 C px
131 -9.993168 5 C px 160 9.844954 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813062D-01
MO Center= -1.6D+00, -5.4D-01, 3.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.091186 1 O s 130 -6.084395 5 C s
43 -4.701636 2 C s 235 -4.343446 9 H s
72 3.110756 3 C s 102 2.959342 4 C px
132 -2.950373 5 C py 103 -2.877257 4 C py
191 -2.812757 7 C pz 190 -2.457644 7 C py
Vector 71 Occ=0.000000D+00 E= 4.815593D-01
MO Center= -1.1D+00, -1.5D+00, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 6.539011 7 C pz 46 -5.832101 2 C pz
14 4.811041 1 O s 162 -2.995335 6 C pz
220 -2.732957 8 O pz 75 2.647398 3 C pz
130 -2.198601 5 C s 235 -1.871077 9 H s
43 -1.678755 2 C s 133 1.686623 5 C pz
Vector 72 Occ=0.000000D+00 E= 4.910352D-01
MO Center= -1.3D+00, -5.4D-01, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.082769 2 C s 101 -28.608315 4 C s
160 25.523222 6 C px 132 20.071205 5 C py
189 17.703840 7 C px 188 16.326004 7 C s
72 -16.207287 3 C s 190 -12.812182 7 C py
159 -10.863223 6 C s 14 -9.128733 1 O s
Vector 73 Occ=0.000000D+00 E= 4.970449D-01
MO Center= -1.6D-03, -9.0D-01, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.829179 4 C s 159 -39.608442 6 C s
103 -18.266869 4 C py 130 -15.804553 5 C s
189 14.203644 7 C px 188 14.078829 7 C s
45 -13.481396 2 C py 132 -13.131129 5 C py
161 -9.060435 6 C py 43 -7.712824 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061442D-01
MO Center= 4.7D-01, 1.8D-01, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.264023 2 C s 101 -28.117877 4 C s
188 -24.639803 7 C s 130 22.880269 5 C s
131 -13.323189 5 C px 103 9.674595 4 C py
190 -6.805170 7 C py 102 6.443007 4 C px
44 6.311301 2 C px 266 5.603459 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236151D-01
MO Center= 2.1D-02, -8.6D-03, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.645208 5 C s 188 -13.564799 7 C s
161 -13.298131 6 C py 189 -9.784092 7 C px
44 9.533018 2 C px 73 -7.847251 3 C px
101 6.598337 4 C s 45 -5.361477 2 C py
190 5.116579 7 C py 276 -4.844597 13 H s
Vector 76 Occ=0.000000D+00 E= 5.450669D-01
MO Center= 2.8D-01, -2.1D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.753374 7 C s 159 -20.143270 6 C s
101 19.631458 4 C s 189 12.778928 7 C px
73 -10.026770 3 C px 72 -9.673580 3 C s
45 -7.934366 2 C py 160 7.663094 6 C px
217 -5.489373 8 O s 102 -4.942314 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595384D-01
MO Center= 3.8D-01, 2.0D-01, -5.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.085016 7 C s 43 -30.427812 2 C s
130 -29.651042 5 C s 159 13.806366 6 C s
101 11.278592 4 C s 132 10.980830 5 C py
161 10.888407 6 C py 44 -9.989363 2 C px
72 -9.519933 3 C s 102 -9.323215 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703254D-01
MO Center= -1.8D-01, -7.6D-01, 1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.033299 2 C s 159 -34.400843 6 C s
188 -14.632374 7 C s 189 14.125712 7 C px
190 -10.181698 7 C py 130 8.935756 5 C s
45 -7.401077 2 C py 132 -6.563007 5 C py
102 5.957497 4 C px 126 5.652584 5 C s
Vector 79 Occ=0.000000D+00 E= 5.958493D-01
MO Center= -2.0D-01, -2.4D-01, -7.8D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.171062 3 C s 14 -5.892114 1 O s
131 4.866418 5 C px 217 4.774474 8 O s
103 -4.465471 4 C py 74 4.301412 3 C py
39 4.279718 2 C s 44 -4.162915 2 C px
43 3.953107 2 C s 73 3.260837 3 C px
Vector 80 Occ=0.000000D+00 E= 6.007809D-01
MO Center= 6.2D-01, 2.3D-01, -7.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.109134 4 C s 43 -12.790771 2 C s
155 7.613711 6 C s 188 7.554859 7 C s
130 -7.361260 5 C s 68 -6.026873 3 C s
184 6.044798 7 C s 159 -5.274028 6 C s
217 -4.978813 8 O s 72 3.772584 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141823D-01
MO Center= 3.4D-01, 3.0D-01, -4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.382694 2 C s 72 -8.422873 3 C s
189 7.899472 7 C px 14 -7.782673 1 O s
184 7.780091 7 C s 68 7.375363 3 C s
159 -6.491462 6 C s 160 6.180164 6 C px
39 6.055308 2 C s 130 5.833768 5 C s
Vector 82 Occ=0.000000D+00 E= 6.341914D-01
MO Center= 8.1D-01, 6.8D-01, -8.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.486708 2 C s 159 -7.706986 6 C s
160 7.009799 6 C px 101 -6.587090 4 C s
130 -5.648170 5 C s 189 5.459079 7 C px
131 -4.740322 5 C px 72 4.581043 3 C s
190 -4.270954 7 C py 74 4.101853 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418543D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.937363 2 C pz 188 0.785662 7 C s
130 -0.747486 5 C s 75 -0.678962 3 C pz
101 0.503169 4 C s 142 0.493113 5 C dxz
115 0.455455 4 C dyz 17 -0.389701 1 O pz
55 -0.368791 2 C dxz 173 -0.360630 6 C dyz
Vector 84 Occ=0.000000D+00 E= 6.553164D-01
MO Center= -5.2D-02, 6.4D-01, -1.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.356734 3 C s 159 14.382070 6 C s
101 -14.118169 4 C s 188 -13.293942 7 C s
73 8.293886 3 C px 102 7.728968 4 C px
160 -7.635142 6 C px 97 7.297990 4 C s
189 -7.104573 7 C px 68 -6.683716 3 C s
Vector 85 Occ=0.000000D+00 E= 6.750800D-01
MO Center= 2.9D-01, 5.8D-01, -5.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.499530 6 C s 101 -11.452195 4 C s
126 10.987301 5 C s 97 -9.554231 4 C s
73 8.388436 3 C px 68 7.448615 3 C s
155 -6.600035 6 C s 103 5.786974 4 C py
130 -5.218942 5 C s 72 4.973514 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805468D-01
MO Center= 7.9D-02, 1.0D+00, -2.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.904508 3 C pz 75 -0.662237 3 C pz
67 -0.585399 3 C pz 42 0.581932 2 C pz
159 0.542508 6 C s 101 -0.532400 4 C s
100 0.526085 4 C pz 188 -0.476755 7 C s
38 -0.404881 2 C pz 96 -0.400759 4 C pz
Vector 87 Occ=0.000000D+00 E= 6.955355D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.200113 3 C pz 46 -1.087151 2 C pz
129 1.046714 5 C pz 191 0.889596 7 C pz
162 -0.699783 6 C pz 71 -0.684158 3 C pz
158 0.633850 6 C pz 125 -0.574873 5 C pz
154 -0.431893 6 C pz 43 -0.398774 2 C s
Vector 88 Occ=0.000000D+00 E= 6.977863D-01
MO Center= -2.3D-01, 2.2D-01, -2.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.474616 2 C s 159 -17.113895 6 C s
101 -14.664438 4 C s 189 13.033582 7 C px
130 -11.631532 5 C s 160 10.257149 6 C px
190 -8.353638 7 C py 73 8.071722 3 C px
161 7.717915 6 C py 126 -7.632832 5 C s
Vector 89 Occ=0.000000D+00 E= 7.223920D-01
MO Center= 6.7D-01, 2.1D-01, -7.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.225535 4 C pz 162 0.901885 6 C pz
104 -0.782904 4 C pz 158 -0.723973 6 C pz
101 -0.708576 4 C s 191 -0.608229 7 C pz
42 -0.584838 2 C pz 72 -0.570615 3 C s
187 -0.556654 7 C pz 132 0.531254 5 C py
Vector 90 Occ=0.000000D+00 E= 7.304620D-01
MO Center= 1.4D-01, 8.0D-01, -3.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.354693 3 C s 132 -17.140613 5 C py
102 14.319814 4 C px 188 -14.165098 7 C s
159 -13.696953 6 C s 160 -10.925712 6 C px
130 -8.595120 5 C s 103 -8.271662 4 C py
101 7.703564 4 C s 74 7.217256 3 C py
Vector 91 Occ=0.000000D+00 E= 7.337016D-01
MO Center= 2.3D-01, 3.6D-01, -5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.705560 6 C s 101 -16.069150 4 C s
130 -15.919888 5 C s 43 -15.067756 2 C s
72 14.248985 3 C s 45 11.316888 2 C py
73 11.169991 3 C px 68 -10.802166 3 C s
155 -10.357618 6 C s 189 -9.206463 7 C px
Vector 92 Occ=0.000000D+00 E= 7.531273D-01
MO Center= 4.4D-01, 3.5D-01, -5.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.749072 7 C s 130 -30.781886 5 C s
43 -27.438114 2 C s 101 24.195428 4 C s
39 12.934881 2 C s 44 -10.930315 2 C px
103 -9.413675 4 C py 131 8.791794 5 C px
126 8.404551 5 C s 189 7.525778 7 C px
Vector 93 Occ=0.000000D+00 E= 7.594331D-01
MO Center= -6.1D-01, 3.4D-01, 3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.008329 7 C s 130 -3.050815 5 C s
43 -2.409608 2 C s 101 2.116076 4 C s
46 1.418677 2 C pz 75 -1.378207 3 C pz
104 1.185911 4 C pz 44 -0.973443 2 C px
126 0.959685 5 C s 97 -0.937634 4 C s
Vector 94 Occ=0.000000D+00 E= 7.733740D-01
MO Center= 2.2D-01, 3.4D-01, -4.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.435128 2 C pz 158 -1.222096 6 C pz
162 1.164351 6 C pz 71 -1.131947 3 C pz
133 -0.876506 5 C pz 188 0.849665 7 C s
75 0.680796 3 C pz 130 -0.649363 5 C s
129 0.638612 5 C pz 191 -0.549824 7 C pz
Vector 95 Occ=0.000000D+00 E= 7.770908D-01
MO Center= 1.1D+00, 4.2D-01, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.213944 5 C pz 104 2.098106 4 C pz
162 1.649168 6 C pz 129 1.626163 5 C pz
75 -1.543204 3 C pz 100 -1.466609 4 C pz
71 0.962812 3 C pz 46 0.878612 2 C pz
158 -0.881590 6 C pz 188 -0.874483 7 C s
Vector 96 Occ=0.000000D+00 E= 7.835995D-01
MO Center= 1.2D+00, 2.9D-01, -1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.559790 5 C s 188 -20.511987 7 C s
159 14.585907 6 C s 97 12.892215 4 C s
189 -10.094377 7 C px 101 -9.897590 4 C s
160 -9.436726 6 C px 126 -8.365262 5 C s
103 7.324296 4 C py 39 6.056488 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006848D-01
MO Center= 7.6D-01, 1.0D+00, -9.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.521386 2 C s 188 -29.172041 7 C s
130 24.415004 5 C s 101 -21.342248 4 C s
97 14.232591 4 C s 131 -13.280509 5 C px
126 -11.186860 5 C s 74 10.205825 3 C py
39 -9.961878 2 C s 159 -9.543334 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063118D-01
MO Center= 1.0D+00, 9.8D-01, -1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.259891 2 C s 102 12.313424 4 C px
72 11.370825 3 C s 188 -10.839726 7 C s
132 -10.421819 5 C py 126 8.571183 5 C s
160 -7.449070 6 C px 255 -6.438994 11 H s
103 6.136659 4 C py 43 6.011714 2 C s
Vector 99 Occ=0.000000D+00 E= 8.159271D-01
MO Center= 1.3D+00, 5.7D-01, -8.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.881726 6 C s 72 24.709202 3 C s
130 -24.213167 5 C s 73 17.870439 3 C px
43 -15.482445 2 C s 131 14.165872 5 C px
101 -13.632173 4 C s 160 -12.752009 6 C px
45 12.246980 2 C py 155 -12.170176 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161685D-01
MO Center= 2.1D-01, -1.3D-01, -1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.573959 5 C s 159 -2.979229 6 C s
72 -2.547758 3 C s 73 -2.114507 3 C px
43 2.014503 2 C s 131 -1.915865 5 C px
187 1.913952 7 C pz 191 -1.865298 7 C pz
126 -1.729155 5 C s 46 1.697451 2 C pz
Vector 101 Occ=0.000000D+00 E= 8.264924D-01
MO Center= 9.4D-01, 1.6D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.443143 2 C s 159 -16.018501 6 C s
160 15.003999 6 C px 101 -11.284122 4 C s
68 -10.671934 3 C s 39 8.188341 2 C s
184 -8.223589 7 C s 189 8.020911 7 C px
132 7.571558 5 C py 44 7.115040 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323458D-01
MO Center= 1.7D-01, -4.4D-01, 2.1D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.225955 7 C s 101 12.065368 4 C s
159 -8.752037 6 C s 126 7.665411 5 C s
39 -7.057001 2 C s 188 6.711354 7 C s
130 -6.571510 5 C s 103 -6.338626 4 C py
217 -5.795066 8 O s 161 -5.381871 6 C py
Vector 103 Occ=0.000000D+00 E= 8.585774D-01
MO Center= 6.8D-01, 3.4D-01, -8.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.818469 6 C pz 42 0.757836 2 C pz
187 -0.752782 7 C pz 71 -0.746854 3 C pz
46 0.523059 2 C pz 242 0.480642 9 H pz
173 0.465538 6 C dyz 262 0.458820 11 H pz
17 -0.429696 1 O pz 202 0.397185 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747196D-01
MO Center= 7.8D-01, 8.2D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.977076 3 C pz 188 -0.764146 7 C s
187 0.702289 7 C pz 42 -0.687127 2 C pz
75 -0.615711 3 C pz 272 0.601307 12 H pz
129 -0.596966 5 C pz 84 0.467811 3 C dxz
46 0.446679 2 C pz 72 0.408183 3 C s
Vector 105 Occ=0.000000D+00 E= 8.794111D-01
MO Center= 4.9D-01, 1.6D-02, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.459135 7 C s 72 -11.956600 3 C s
130 -11.255726 5 C s 43 -10.640667 2 C s
132 10.261219 5 C py 68 9.350295 3 C s
102 -8.857249 4 C px 160 8.328218 6 C px
101 7.284618 4 C s 184 -7.019843 7 C s
Vector 106 Occ=0.000000D+00 E= 9.041573D-01
MO Center= -1.0D-01, -1.5D-01, -6.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.130627 7 C s 155 12.608179 6 C s
39 -9.261599 2 C s 72 7.964060 3 C s
132 -7.179541 5 C py 160 -6.035058 6 C px
68 5.660649 3 C s 189 -5.548630 7 C px
130 5.483790 5 C s 102 5.274546 4 C px
Vector 107 Occ=0.000000D+00 E= 9.166967D-01
MO Center= -3.5D-01, 5.5D-01, 1.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.903195 6 C pz 187 -0.882467 7 C pz
242 -0.748707 9 H pz 100 -0.684290 4 C pz
46 -0.662378 2 C pz 55 0.508114 2 C dxz
262 0.490476 11 H pz 200 0.479612 7 C dxz
68 0.472037 3 C s 191 0.420236 7 C pz
Vector 108 Occ=0.000000D+00 E= 9.368238D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.189082 4 C s 155 10.066387 6 C s
159 -9.757264 6 C s 126 -9.540301 5 C s
39 8.701755 2 C s 72 8.521323 3 C s
68 -8.335640 3 C s 103 -8.252567 4 C py
132 -7.256181 5 C py 184 -7.173826 7 C s
Vector 109 Occ=0.000000D+00 E= 9.509600D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.531454 2 C s 72 -8.902309 3 C s
159 8.616066 6 C s 184 -8.585676 7 C s
101 -8.394478 4 C s 68 -7.651858 3 C s
132 7.499235 5 C py 41 7.409130 2 C py
97 7.338791 4 C s 128 -6.945322 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602799D-01
MO Center= 2.1D-01, 3.5D-02, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.711515 2 C dxz 202 0.654331 7 C dyz
282 0.608809 13 H pz 252 0.547077 10 H pz
101 0.504778 4 C s 43 -0.484339 2 C s
188 0.471584 7 C s 113 0.454400 4 C dxz
144 0.408167 5 C dyz 57 -0.319511 2 C dyz
Vector 111 Occ=0.000000D+00 E= 9.878331D-01
MO Center= 1.4D-01, 1.5D-01, -3.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.457921 4 C s 43 -7.573178 2 C s
68 4.421358 3 C s 159 -4.426442 6 C s
41 -3.958365 2 C py 184 -3.969393 7 C s
132 -3.356527 5 C py 161 -3.323897 6 C py
103 -3.128350 4 C py 155 3.054838 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010223D+00
MO Center= 4.2D-02, 3.1D-01, -2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.205750 4 C s 159 -16.075282 6 C s
184 10.297596 7 C s 39 10.244084 2 C s
73 -9.810684 3 C px 130 9.689028 5 C s
72 -9.025836 3 C s 45 -7.111793 2 C py
161 -6.199763 6 C py 102 -5.645932 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042187D+00
MO Center= 2.2D-01, 3.6D-01, -4.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.533717 2 C pz 187 -1.483392 7 C pz
71 -1.473599 3 C pz 158 1.131448 6 C pz
100 0.904418 4 C pz 86 0.850980 3 C dyz
129 -0.809790 5 C pz 171 -0.766199 6 C dxz
101 -0.514677 4 C s 113 -0.488991 4 C dxz
Vector 114 Occ=0.000000D+00 E= 1.067625D+00
MO Center= -3.9D-01, 5.4D-01, 1.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.762703 2 C s 39 8.226113 2 C s
189 8.139500 7 C px 188 7.385594 7 C s
160 6.763115 6 C px 159 -6.521687 6 C s
101 -6.310024 4 C s 41 -6.129848 2 C py
69 -5.909702 3 C px 14 -5.542049 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095297D+00
MO Center= -1.2D-01, -4.9D-01, -7.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.037337 5 C s 185 12.946724 7 C px
41 -12.597063 2 C py 188 -12.574579 7 C s
43 10.734002 2 C s 159 -9.475989 6 C s
68 8.443825 3 C s 155 -7.204476 6 C s
39 6.082689 2 C s 184 -5.682546 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111497D+00
MO Center= 6.9D-02, 1.6D-01, -2.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.346988 4 C s 43 -8.328819 2 C s
186 -7.158420 7 C py 130 -6.863670 5 C s
188 6.083465 7 C s 217 -5.972989 8 O s
157 4.642862 6 C py 99 4.489771 4 C py
155 3.619034 6 C s 103 -3.356116 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125482D+00
MO Center= -2.9D-02, 2.2D-01, -1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.868293 2 C s 101 -10.653727 4 C s
68 9.937034 3 C s 40 -9.242666 2 C px
14 -8.746071 1 O s 130 7.954206 5 C s
103 5.457590 4 C py 70 -5.404200 3 C py
157 5.378505 6 C py 72 -5.232749 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151351D+00
MO Center= 9.7D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.034639 4 C dxz 158 1.015492 6 C pz
142 0.942627 5 C dxz 71 0.892959 3 C pz
144 0.748914 5 C dyz 252 -0.739332 10 H pz
184 -0.681748 7 C s 39 0.651559 2 C s
262 -0.620355 11 H pz 282 -0.578807 13 H pz
Vector 119 Occ=0.000000D+00 E= 1.164855D+00
MO Center= 1.9D-01, 2.4D-01, -3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.902235 4 C s 39 7.992570 2 C s
97 -7.333763 4 C s 186 -7.111993 7 C py
159 -5.528003 6 C s 184 -5.430711 7 C s
41 -4.656697 2 C py 188 4.656669 7 C s
40 3.993513 2 C px 43 -3.930783 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184330D+00
MO Center= 1.1D+00, 6.1D-02, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.778923 5 C pz 158 -1.508884 6 C pz
200 1.166383 7 C dxz 272 -0.992763 12 H pz
55 0.925810 2 C dxz 100 -0.889393 4 C pz
42 0.705405 2 C pz 115 0.706255 4 C dyz
86 0.689692 3 C dyz 84 0.681928 3 C dxz
Vector 121 Occ=0.000000D+00 E= 1.202096D+00
MO Center= 8.5D-01, 1.1D+00, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.191545 4 C pz 71 -1.739066 3 C pz
129 -1.458386 5 C pz 171 0.986632 6 C dxz
262 -0.908638 11 H pz 144 -0.816520 5 C dyz
57 0.781973 2 C dyz 104 -0.760087 4 C pz
42 0.731236 2 C pz 75 0.700346 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226332D+00
MO Center= -4.2D-01, 2.1D-01, 1.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.489172 7 C s 184 8.388665 7 C s
130 -7.846645 5 C s 14 -6.546291 1 O s
44 -5.918064 2 C px 126 5.864752 5 C s
186 5.236130 7 C py 189 5.165709 7 C px
10 4.879437 1 O s 72 -4.902662 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241400D+00
MO Center= -1.7D+00, -2.9D-01, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.714666 4 C s 155 10.295108 6 C s
43 -9.931906 2 C s 72 -9.766129 3 C s
126 -7.957738 5 C s 188 7.687938 7 C s
68 -7.521480 3 C s 159 7.338165 6 C s
14 7.038439 1 O s 132 6.166614 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245391D+00
MO Center= 1.9D-01, -5.7D-02, -5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.799073 4 C s 155 1.520704 6 C s
68 -1.362202 3 C s 46 1.275937 2 C pz
126 -1.227324 5 C s 188 1.171940 7 C s
43 -1.136855 2 C s 57 -1.100451 2 C dyz
187 -1.096715 7 C pz 202 -1.058880 7 C dyz
Vector 125 Occ=0.000000D+00 E= 1.268683D+00
MO Center= 9.9D-01, 5.1D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.954361 3 C s 97 -8.960256 4 C s
43 7.699783 2 C s 130 7.122186 5 C s
188 -5.608655 7 C s 186 -4.300481 7 C py
98 4.024354 4 C px 41 -3.901254 2 C py
128 3.892891 5 C py 184 -3.877012 7 C s
Vector 126 Occ=0.000000D+00 E= 1.272914D+00
MO Center= -1.8D+00, -2.9D-02, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.992995 6 C s 126 -3.640410 5 C s
39 3.560737 2 C s 184 -3.483401 7 C s
68 -3.063826 3 C s 97 3.016948 4 C s
13 1.985165 1 O pz 186 -1.817099 7 C py
40 1.658674 2 C px 127 1.575638 5 C px
Vector 127 Occ=0.000000D+00 E= 1.279118D+00
MO Center= -1.3D-01, -8.3D-01, -9.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.804839 3 C s 126 28.956344 5 C s
155 -28.899621 6 C s 97 -28.646224 4 C s
39 -28.094701 2 C s 184 22.117868 7 C s
40 -13.693065 2 C px 127 -13.718915 5 C px
70 -12.526382 3 C py 99 12.136636 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295269D+00
MO Center= -7.1D-02, -6.5D-02, -9.3D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.649627 7 C s 39 14.497752 2 C s
188 12.616365 7 C s 43 -12.513439 2 C s
155 11.275968 6 C s 101 10.577586 4 C s
130 -10.293297 5 C s 97 10.098202 4 C s
126 -9.508193 5 C s 68 -9.184632 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310437D+00
MO Center= 5.2D-01, 1.6D-01, -6.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.555919 5 C s 184 21.409129 7 C s
97 -20.329266 4 C s 155 -20.413761 6 C s
68 16.907547 3 C s 39 -16.548227 2 C s
99 10.446396 4 C py 127 -10.348476 5 C px
157 -10.187157 6 C py 101 -8.164170 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346813D+00
MO Center= -6.1D-01, 3.4D-01, 3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.107137 3 C s 188 10.554732 7 C s
39 -8.049120 2 C s 97 -6.834486 4 C s
160 6.799070 6 C px 132 6.416261 5 C py
72 -6.188329 3 C s 155 -6.009756 6 C s
10 5.780502 1 O s 70 -5.800915 3 C py
Vector 131 Occ=0.000000D+00 E= 1.349923D+00
MO Center= -3.8D-01, 5.0D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.407826 3 C s 155 -9.647906 6 C s
40 -6.926740 2 C px 184 5.778398 7 C s
70 -5.552933 3 C py 185 5.133872 7 C px
44 -4.528081 2 C px 64 -4.454656 3 C s
10 -4.373142 1 O s 14 -4.340798 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357008D+00
MO Center= -7.6D-01, -1.7D+00, 5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.075045 7 C pz 46 -2.420512 2 C pz
216 2.096776 8 O pz 220 -1.826233 8 O pz
162 -1.379049 6 C pz 202 1.199554 7 C dyz
75 1.048092 3 C pz 55 -0.961961 2 C dxz
17 0.808296 1 O pz 200 0.779411 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378542D+00
MO Center= 6.9D-02, 4.7D-01, -2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.027747 4 C s 184 -11.105309 7 C s
43 10.066204 2 C s 101 -8.704351 4 C s
10 7.453267 1 O s 39 -7.414883 2 C s
69 -6.348335 3 C px 40 5.645653 2 C px
155 -4.906885 6 C s 132 4.249193 5 C py
Vector 134 Occ=0.000000D+00 E= 1.385685D+00
MO Center= 5.2D-01, 2.4D-01, -7.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.325829 2 C s 126 16.369783 5 C s
159 -12.921088 6 C s 39 -9.201855 2 C s
160 4.864684 6 C px 189 4.719086 7 C px
99 4.385272 4 C py 127 -4.370153 5 C px
130 -4.098318 5 C s 97 -4.055005 4 C s
Vector 135 Occ=0.000000D+00 E= 1.402960D+00
MO Center= 5.4D-01, 8.0D-02, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.620310 4 C dxz 173 1.440102 6 C dyz
200 1.425317 7 C dxz 171 1.339689 6 C dxz
84 1.231186 3 C dxz 115 -0.930030 4 C dyz
71 0.797506 3 C pz 187 0.652945 7 C pz
129 -0.584623 5 C pz 86 0.532282 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415712D+00
MO Center= 2.1D-01, 1.7D-01, -5.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.894331 5 C dyz 57 1.781353 2 C dyz
84 1.682779 3 C dxz 158 0.853613 6 C pz
130 -0.846735 5 C s 43 -0.835644 2 C s
159 0.833828 6 C s 173 0.789761 6 C dyz
115 0.784527 4 C dyz 171 0.685615 6 C dxz
Vector 137 Occ=0.000000D+00 E= 1.427345D+00
MO Center= 2.9D-01, -7.8D-03, -1.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.764533 4 C s 130 8.540976 5 C s
159 -7.990808 6 C s 97 -7.034399 4 C s
126 -6.820231 5 C s 155 5.317930 6 C s
39 4.682268 2 C s 184 -4.458085 7 C s
40 4.394170 2 C px 73 -4.404510 3 C px
Vector 138 Occ=0.000000D+00 E= 1.434941D+00
MO Center= -5.5D-01, -1.6D+00, 4.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.044101 6 C s 43 22.356639 2 C s
189 12.531089 7 C px 160 6.052142 6 C px
190 -5.646756 7 C py 39 -5.529186 2 C s
45 -5.548634 2 C py 97 -5.096591 4 C s
126 3.580338 5 C s 72 -3.314890 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440842D+00
MO Center= 1.0D+00, -4.9D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.871612 2 C s 126 -15.707756 5 C s
155 13.989139 6 C s 97 12.803849 4 C s
72 -10.846018 3 C s 159 -10.745075 6 C s
130 9.350425 5 C s 68 -6.951885 3 C s
160 6.939989 6 C px 156 -6.829788 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455836D+00
MO Center= 2.7D-01, 1.0D-01, -4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.650908 5 C dxz 202 1.360414 7 C dyz
42 -1.290783 2 C pz 187 1.249649 7 C pz
191 -1.139161 7 C pz 55 -1.120578 2 C dxz
46 1.083452 2 C pz 57 1.025790 2 C dyz
86 -0.895225 3 C dyz 115 -0.841016 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478441D+00
MO Center= 7.7D-01, 7.9D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.012283 4 C s 68 -10.978786 3 C s
39 10.069075 2 C s 184 -8.947771 7 C s
43 6.259827 2 C s 40 6.090780 2 C px
186 -5.266651 7 C py 101 -4.634705 4 C s
69 -3.740382 3 C px 72 3.613821 3 C s
Vector 142 Occ=0.000000D+00 E= 1.498028D+00
MO Center= 9.2D-01, 3.7D-01, -9.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.921425 5 C s 68 17.525072 3 C s
188 17.072427 7 C s 155 -16.905271 6 C s
97 -16.523844 4 C s 98 13.351069 4 C px
72 -13.051184 3 C s 43 -12.471729 2 C s
128 -12.481241 5 C py 69 12.129698 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501277D+00
MO Center= 7.1D-01, 1.0D+00, -8.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.218121 7 C s 97 -14.151326 4 C s
69 9.594917 3 C px 155 -9.635420 6 C s
41 9.209886 2 C py 43 -8.769813 2 C s
186 7.601238 7 C py 72 -5.669246 3 C s
98 5.502632 4 C px 126 5.431062 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511664D+00
MO Center= 6.9D-01, 4.1D-01, -8.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.864261 3 C dyz 171 1.555675 6 C dxz
115 -1.332492 4 C dyz 173 -1.325409 6 C dyz
113 -1.146856 4 C dxz 97 -0.914150 4 C s
84 -0.883472 3 C dxz 188 0.862593 7 C s
43 -0.805811 2 C s 202 0.803618 7 C dyz
Vector 145 Occ=0.000000D+00 E= 1.518810D+00
MO Center= 8.6D-01, -3.3D-01, -9.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.834417 7 C s 155 -15.259993 6 C s
126 14.727388 5 C s 39 -12.096009 2 C s
186 10.804417 7 C py 159 9.027372 6 C s
188 -8.037183 7 C s 68 -7.060392 3 C s
157 -6.841192 6 C py 41 6.560337 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538357D+00
MO Center= 8.8D-01, 5.4D-01, -9.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.050301 3 C s 97 -19.633630 4 C s
126 17.368959 5 C s 39 -12.685015 2 C s
99 10.388774 4 C py 40 -8.888981 2 C px
70 -8.733237 3 C py 213 6.562058 8 O s
127 -6.190424 5 C px 128 6.168254 5 C py
Vector 147 Occ=0.000000D+00 E= 1.555330D+00
MO Center= 2.8D-01, 6.3D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.526419 2 C s 39 11.389292 2 C s
155 -11.320556 6 C s 159 -9.726385 6 C s
101 -5.859978 4 C s 74 5.721370 3 C py
185 5.460471 7 C px 131 -5.333689 5 C px
189 5.346988 7 C px 102 5.114211 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578937D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.181869 7 C s 39 13.943100 2 C s
68 -10.297894 3 C s 160 9.538695 6 C px
130 -7.939035 5 C s 72 -7.263268 3 C s
10 6.651075 1 O s 40 6.409745 2 C px
126 6.255507 5 C s 132 6.275264 5 C py
Vector 149 Occ=0.000000D+00 E= 1.604433D+00
MO Center= -8.4D-01, 7.2D-01, 5.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.297876 6 C s 186 -9.380921 7 C py
41 -8.495194 2 C py 130 -8.061575 5 C s
184 -7.522273 7 C s 72 6.645139 3 C s
73 6.597538 3 C px 97 -6.091833 4 C s
128 5.736911 5 C py 213 -5.725725 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611725D+00
MO Center= 8.2D-01, 1.8D-02, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.412700 2 C s 186 -12.410018 7 C py
40 11.770820 2 C px 68 -9.733921 3 C s
213 -8.954969 8 O s 184 -8.168586 7 C s
126 7.692380 5 C s 10 7.040866 1 O s
43 -6.676794 2 C s 188 -5.218213 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637745D+00
MO Center= 4.2D-01, 2.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.359326 2 C s 68 -17.384919 3 C s
184 -16.562351 7 C s 43 -10.768206 2 C s
97 10.130934 4 C s 130 -9.923158 5 C s
155 9.857019 6 C s 188 9.150859 7 C s
131 6.982097 5 C px 41 -5.731256 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647110D+00
MO Center= 3.8D-01, 6.9D-02, -4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.762439 5 C dyz 113 -2.225357 4 C dxz
84 -1.792159 3 C dxz 171 1.685697 6 C dxz
57 -1.615737 2 C dyz 86 -1.599229 3 C dyz
39 -1.545871 2 C s 115 1.442026 4 C dyz
188 -1.340566 7 C s 173 1.294747 6 C dyz
Vector 153 Occ=0.000000D+00 E= 1.651641D+00
MO Center= 1.5D-02, 3.9D-01, -3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.072185 2 C s 188 15.303132 7 C s
184 -14.864683 7 C s 155 14.113080 6 C s
185 -13.687776 7 C px 130 -12.934402 5 C s
156 -10.764832 6 C px 101 9.199974 4 C s
70 8.728224 3 C py 41 8.299014 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668169D+00
MO Center= 3.4D-01, 6.8D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.870002 6 C s 101 -12.445576 4 C s
155 -11.897101 6 C s 68 -10.841210 3 C s
97 10.679501 4 C s 72 9.962007 3 C s
73 8.706226 3 C px 184 7.207570 7 C s
45 7.032885 2 C py 102 6.601054 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700420D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.855277 5 C dxz 115 -2.399097 4 C dyz
173 2.041040 6 C dyz 86 1.480065 3 C dyz
113 -1.337781 4 C dxz 133 1.280111 5 C pz
104 -1.244132 4 C pz 84 -1.201843 3 C dxz
162 -1.202817 6 C pz 191 1.205929 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.714859D+00
MO Center= 9.2D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.733086 2 C s 130 18.671212 5 C s
188 -12.763946 7 C s 97 9.590047 4 C s
159 -8.999744 6 C s 155 8.741769 6 C s
131 -7.907491 5 C px 101 -7.660026 4 C s
126 -7.538724 5 C s 72 -6.517633 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734085D+00
MO Center= 2.3D-01, -1.7D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.036995 7 C s 155 29.674278 6 C s
68 -28.315318 3 C s 39 26.846751 2 C s
126 -26.058198 5 C s 97 21.644417 4 C s
185 -12.164041 7 C px 40 11.095310 2 C px
213 -10.643691 8 O s 101 -10.285973 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817482D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.758145 6 C s 72 6.031524 3 C s
160 -5.011365 6 C px 43 -4.958742 2 C s
73 4.738605 3 C px 45 4.332855 2 C py
131 4.327811 5 C px 130 -4.143534 5 C s
101 -3.398291 4 C s 126 3.302165 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848094D+00
MO Center= -8.0D-02, -1.8D-01, -1.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.269301 2 C s 184 -14.805979 7 C s
126 -10.823107 5 C s 97 10.764296 4 C s
68 -10.690706 3 C s 186 -10.392753 7 C py
188 -8.669207 7 C s 155 8.373571 6 C s
40 7.976846 2 C px 157 7.207426 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899786D+00
MO Center= -3.1D-02, -7.8D-01, -1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.876283 2 C s 68 -10.942205 3 C s
155 9.669331 6 C s 184 -6.425743 7 C s
186 -6.090752 7 C py 126 -5.919308 5 C s
213 -5.838399 8 O s 101 5.618612 4 C s
40 5.551457 2 C px 97 5.442173 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939069D+00
MO Center= -1.3D+00, -6.8D-01, 9.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.394172 1 O dyz 200 -1.186721 7 C dxz
229 1.080766 8 O dxz 171 -0.997325 6 C dxz
159 -0.615520 6 C s 242 -0.616928 9 H pz
144 -0.595652 5 C dyz 202 0.543071 7 C dyz
13 0.512798 1 O pz 42 -0.500780 2 C pz
Vector 162 Occ=0.000000D+00 E= 1.945132D+00
MO Center= 4.3D-01, -4.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.361742 6 C s 155 -5.760202 6 C s
43 -4.475149 2 C s 68 4.387943 3 C s
126 3.824515 5 C s 39 -3.592863 2 C s
73 3.134900 3 C px 172 3.065676 6 C dyy
97 -2.637632 4 C s 157 -2.596558 6 C py
Vector 163 Occ=0.000000D+00 E= 2.031069D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.717468 7 C s 68 -4.829609 3 C s
132 3.911914 5 C py 160 3.894101 6 C px
72 -3.797530 3 C s 130 -3.798004 5 C s
56 3.682771 2 C dyy 97 3.488529 4 C s
82 -3.390134 3 C dxx 161 3.012723 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075793D+00
MO Center= -1.3D+00, -2.8D-01, 1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.727804 2 C dxz 26 1.678898 1 O dxz
231 1.023394 8 O dyz 84 -0.788862 3 C dxz
13 0.750302 1 O pz 86 0.750543 3 C dyz
200 0.555986 7 C dxz 113 -0.457534 4 C dxz
216 0.402891 8 O pz 171 0.367946 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.092924D+00
MO Center= 9.5D-01, 7.2D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.441964 6 C s 39 4.898134 2 C s
98 -4.767676 4 C px 186 -4.752806 7 C py
68 -4.709778 3 C s 128 4.601976 5 C py
184 -4.534680 7 C s 69 -4.344276 3 C px
141 4.109930 5 C dxy 112 -3.730676 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104290D+00
MO Center= -9.7D-01, -2.9D-01, 8.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.393585 2 C dyz 200 -1.944520 7 C dxz
171 -1.425882 6 C dxz 28 -1.391216 1 O dyz
84 1.388947 3 C dxz 144 -1.373170 5 C dyz
86 1.210450 3 C dyz 202 1.111748 7 C dyz
113 1.083033 4 C dxz 173 -0.903923 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151133D+00
MO Center= 9.8D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.929974 4 C s 68 -6.429839 3 C s
112 -5.725986 4 C dxy 83 -5.402207 3 C dxy
126 -3.945682 5 C s 141 -3.726945 5 C dxy
69 -3.485106 3 C px 159 -3.062483 6 C s
39 3.000508 2 C s 40 2.630381 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164573D+00
MO Center= 1.5D+00, 9.3D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.400924 5 C s 155 -8.663334 6 C s
97 -8.054865 4 C s 143 5.451209 5 C dyy
68 5.289658 3 C s 130 5.170673 5 C s
157 -5.045571 6 C py 39 -4.595647 2 C s
127 -4.384509 5 C px 99 4.226778 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257887D+00
MO Center= -1.5D-01, -3.9D-01, -4.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.963135 4 C s 43 -9.414288 2 C s
155 8.976343 6 C s 68 -8.576006 3 C s
40 7.623343 2 C px 126 -7.657500 5 C s
97 6.842293 4 C s 188 6.576124 7 C s
186 -5.612769 7 C py 39 5.286010 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366631D+00
MO Center= 2.7D-01, 5.1D-01, -7.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.635379 11 H s 114 -8.457375 4 C dyy
112 -7.386759 4 C dxy 244 -7.276613 10 H s
93 -6.932655 4 C s 97 6.633049 4 C s
83 -6.338603 3 C dxy 85 5.658077 3 C dyy
68 -5.169415 3 C s 64 5.009329 3 C s
Vector 171 Occ=0.000000D+00 E= 2.375164D+00
MO Center= -6.1D-01, -1.0D+00, 7.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.509912 7 C dyz 254 -2.010007 11 H s
55 -1.990434 2 C dxz 114 1.794189 4 C dyy
231 1.604853 8 O dyz 112 1.539892 4 C dxy
93 1.482773 4 C s 244 1.401484 10 H s
97 -1.268304 4 C s 140 -1.227700 5 C dxx
Vector 172 Occ=0.000000D+00 E= 2.388636D+00
MO Center= -4.0D-01, 1.3D-01, 1.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.819034 5 C dxx 264 -7.659478 12 H s
122 7.004874 5 C s 130 6.949711 5 C s
172 -5.986961 6 C dyy 126 -5.205875 5 C s
114 -5.132812 4 C dyy 274 5.022719 13 H s
151 -4.939472 6 C s 254 4.896669 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506815D+00
MO Center= -9.8D-01, 1.6D-01, 6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.201741 4 C s 140 9.655050 5 C dxx
10 9.579858 1 O s 43 9.166471 2 C s
264 -8.668885 12 H s 126 -7.895909 5 C s
97 7.565055 4 C s 155 7.226005 6 C s
234 -7.215503 9 H s 274 7.195783 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545781D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.298903 1 O s 130 4.091443 5 C s
126 3.807042 5 C s 72 -3.613497 3 C s
53 -3.300262 2 C dxx 11 3.248465 1 O px
39 -3.205230 2 C s 159 2.807885 6 C s
103 2.686718 4 C py 140 -2.669789 5 C dxx
Vector 175 Occ=0.000000D+00 E= 2.634089D+00
MO Center= -7.8D-01, 4.4D-01, 4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.406188 3 C dxy 68 11.034934 3 C s
130 -10.612354 5 C s 97 -10.179686 4 C s
39 -10.019612 2 C s 126 9.837769 5 C s
244 9.778624 10 H s 112 9.067712 4 C dxy
254 -8.352763 11 H s 155 -8.071232 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701416D+00
MO Center= -5.9D-01, -8.9D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.106848 6 C dxy 10 -7.528781 1 O s
274 7.306442 13 H s 199 6.685801 7 C dxy
126 -6.133759 5 C s 264 -5.838568 12 H s
140 5.747509 5 C dxx 155 5.197883 6 C s
172 -4.103098 6 C dyy 188 3.893269 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797673D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628585 3 C pz 38 0.609627 2 C pz
125 0.597811 5 C pz 96 0.583413 4 C pz
63 -0.568893 3 C pz 183 0.567254 7 C pz
121 -0.552844 5 C pz 92 -0.536068 4 C pz
34 -0.531199 2 C pz 154 0.486624 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813463D+00
MO Center= -9.0D-01, -1.1D+00, 6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.602513 6 C s 43 7.494299 2 C s
188 -6.983602 7 C s 159 -5.710709 6 C s
199 5.158871 7 C dxy 213 -4.921606 8 O s
126 -4.764399 5 C s 68 -4.467940 3 C s
170 4.434695 6 C dxy 40 3.887941 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835569D+00
MO Center= -8.1D-01, -1.4D+00, 6.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.409752 8 O s 186 6.466479 7 C py
39 -5.319217 2 C s 10 -5.238663 1 O s
215 4.685603 8 O py 180 -4.355751 7 C s
201 -4.272849 7 C dyy 40 -4.175252 2 C px
185 3.886347 7 C px 72 3.637677 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946142D+00
MO Center= -1.5D+00, 8.9D-02, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.362850 6 C s 101 6.291708 4 C s
188 6.092168 7 C s 189 4.496220 7 C px
68 3.310774 3 C s 54 -3.022272 2 C dxy
44 -2.764180 2 C px 201 -2.736631 7 C dyy
130 -2.640614 5 C s 213 2.630916 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973936D+00
MO Center= 1.1D+00, 7.1D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.254864 5 C pz 67 -1.076899 3 C pz
121 -0.932797 5 C pz 63 0.795123 3 C pz
113 -0.557684 4 C dxz 154 0.415402 6 C pz
57 0.410221 2 C dyz 200 -0.369196 7 C dxz
173 -0.365518 6 C dyz 129 -0.348923 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990422D+00
MO Center= 1.1D+00, 7.8D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.343128 4 C pz 92 -0.986650 4 C pz
154 -0.911133 6 C pz 144 -0.707662 5 C dyz
150 0.674198 6 C pz 84 -0.542032 3 C dxz
38 -0.463474 2 C pz 184 0.457874 7 C s
130 0.447308 5 C s 68 0.417787 3 C s
Vector 183 Occ=0.000000D+00 E= 2.991579D+00
MO Center= 1.3D+00, 9.5D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.025984 5 C s 254 3.235675 11 H s
264 3.012206 12 H s 213 -2.855236 8 O s
101 2.751334 4 C s 184 2.751647 7 C s
244 2.507317 10 H s 40 -2.350873 2 C px
10 -2.293377 1 O s 274 1.939877 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013874D+00
MO Center= 5.7D-02, 2.1D-03, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.260078 2 C pz 154 -0.975870 6 C pz
34 -0.895687 2 C pz 150 0.727995 6 C pz
67 -0.533588 3 C pz 200 0.448696 7 C dxz
84 0.442950 3 C dxz 183 0.417299 7 C pz
86 0.406831 3 C dyz 63 0.390051 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066604D+00
MO Center= -1.2D-01, -4.3D-01, -6.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.479497 7 C pz 179 -1.011995 7 C pz
231 -0.653007 8 O dyz 67 -0.647337 3 C pz
57 0.640132 2 C dyz 187 -0.642262 7 C pz
200 -0.596367 7 C dxz 38 -0.586084 2 C pz
125 -0.486720 5 C pz 42 0.475327 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135601D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.924052 2 C s 186 -3.910909 7 C py
264 3.714846 12 H s 184 -3.477939 7 C s
244 -3.311493 10 H s 127 -3.109690 5 C px
130 2.910360 5 C s 274 2.896848 13 H s
254 -2.845710 11 H s 40 2.627816 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163850D+00
MO Center= 2.6D-01, 2.3D-01, -4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.708643 2 C s 159 -6.763832 6 C s
189 4.299132 7 C px 160 3.568260 6 C px
155 2.883361 6 C s 190 -2.602865 7 C py
101 -2.262221 4 C s 186 -1.954550 7 C py
45 -1.884341 2 C py 274 1.831596 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201193D+00
MO Center= 1.1D+00, 5.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.904057 6 C s 68 5.661590 3 C s
70 -3.819743 3 C py 244 3.793341 10 H s
274 3.701387 13 H s 157 3.608818 6 C py
39 -3.129921 2 C s 126 -2.926374 5 C s
127 2.934517 5 C px 254 -2.713156 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254145D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.831208 5 C dyz 51 0.787427 2 C dyz
78 -0.694782 3 C dxz 107 0.681219 4 C dxz
165 -0.618719 6 C dxz 194 0.616262 7 C dxz
57 -0.514365 2 C dyz 80 -0.509489 3 C dyz
144 -0.467311 5 C dyz 109 -0.450310 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266743D+00
MO Center= 6.5D-01, 3.6D-01, -7.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760759 5 C dxz 183 0.724776 7 C pz
109 0.659639 4 C dyz 49 -0.609571 2 C dxz
167 -0.609521 6 C dyz 80 0.581210 3 C dyz
84 0.492107 3 C dxz 142 -0.472129 5 C dxz
179 -0.465971 7 C pz 107 0.457959 4 C dxz
Vector 191 Occ=0.000000D+00 E= 3.298098D+00
MO Center= 6.6D-01, 3.5D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928459 5 C pz 154 0.885793 6 C pz
67 -0.876966 3 C pz 38 0.872447 2 C pz
96 0.851338 4 C pz 115 -0.792384 4 C dyz
202 -0.761736 7 C dyz 173 0.741748 6 C dyz
55 0.708068 2 C dxz 142 0.707214 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328422D+00
MO Center= -4.2D-01, 5.3D-02, 1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.013725 1 O s 43 5.594424 2 C s
159 -4.863270 6 C s 213 4.104487 8 O s
14 -3.027534 1 O s 68 -2.567486 3 C s
189 1.921910 7 C px 27 -1.760100 1 O dyy
45 -1.732705 2 C py 29 -1.649877 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.407986D+00
MO Center= 4.8D-01, 2.5D-01, -6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.448608 4 C s 10 2.354521 1 O s
159 -2.356586 6 C s 43 1.953689 2 C s
155 -1.666138 6 C s 184 -1.525400 7 C s
101 1.509567 4 C s 213 1.456395 8 O s
72 1.215961 3 C s 132 -1.114513 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424635D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.770560 8 O s 10 4.600480 1 O s
43 4.288949 2 C s 126 3.651919 5 C s
159 -2.539365 6 C s 157 -2.220187 6 C py
14 -2.181030 1 O s 186 2.117514 7 C py
39 -1.913524 2 C s 189 1.874268 7 C px
Vector 195 Occ=0.000000D+00 E= 3.478861D+00
MO Center= 7.2D-01, 2.6D-01, -7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.943968 2 C s 68 -4.889769 3 C s
184 3.314147 7 C s 70 2.402939 3 C py
101 -2.126669 4 C s 160 2.094240 6 C px
213 2.099062 8 O s 97 2.050653 4 C s
131 -1.780171 5 C px 159 -1.733692 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482443D+00
MO Center= 8.0D-01, 4.7D-01, -9.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.215957 7 C s 43 1.181571 2 C s
68 -1.185574 3 C s 213 0.900478 8 O s
167 -0.873943 6 C dyz 78 0.769209 3 C dxz
113 0.704804 4 C dxz 136 0.708123 5 C dxz
142 -0.671444 5 C dxz 70 0.631284 3 C py
Vector 197 Occ=0.000000D+00 E= 3.489475D+00
MO Center= -6.8D-02, -4.6D-01, -1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.306407 8 O s 155 10.778521 6 C s
39 8.954797 2 C s 68 -8.820429 3 C s
126 -8.307323 5 C s 188 -7.754763 7 C s
43 7.616739 2 C s 184 -6.837501 7 C s
186 -6.832152 7 C py 40 5.280357 2 C px
Vector 198 Occ=0.000000D+00 E= 3.492090D+00
MO Center= 6.2D-01, 4.5D-01, -7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.909459 8 O s 155 3.777401 6 C s
39 3.297876 2 C s 68 -3.162232 3 C s
126 -3.115625 5 C s 188 -2.770988 7 C s
43 2.738508 2 C s 186 -2.337727 7 C py
184 -2.179421 7 C s 40 1.768001 2 C px
Vector 199 Occ=0.000000D+00 E= 3.504168D+00
MO Center= 3.3D-01, 2.6D-01, -4.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.491430 1 O s 43 7.333241 2 C s
97 6.855839 4 C s 184 -6.503567 7 C s
68 -5.505729 3 C s 40 5.012634 2 C px
155 4.665159 6 C s 213 -4.685528 8 O s
159 -4.317158 6 C s 69 -3.558537 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535139D+00
MO Center= 3.4D-01, -1.5D-01, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.955757 6 C dxz 196 -0.850154 7 C dyz
51 0.802214 2 C dyz 57 -0.794057 2 C dyz
171 -0.711653 6 C dxz 202 0.615601 7 C dyz
194 -0.609560 7 C dxz 187 -0.580268 7 C pz
80 -0.546891 3 C dyz 138 -0.520437 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562870D+00
MO Center= 6.1D-01, 6.5D-01, -7.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.632823 2 C s 213 -5.384105 8 O s
40 4.582682 2 C px 186 -4.594685 7 C py
126 -4.358153 5 C s 43 4.319594 2 C s
184 -4.312617 7 C s 10 3.965867 1 O s
70 3.444670 3 C py 68 -2.937719 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566961D+00
MO Center= 5.2D-01, 4.1D-01, -6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.685648 4 C s 39 -4.928639 2 C s
97 -4.481624 4 C s 126 4.378536 5 C s
10 -3.723903 1 O s 159 -3.465077 6 C s
43 -2.702241 2 C s 155 2.682107 6 C s
14 2.387938 1 O s 132 -2.228483 5 C py
Vector 203 Occ=0.000000D+00 E= 3.575364D+00
MO Center= 3.5D-01, 3.2D-01, -4.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.325068 3 C s 103 2.596941 4 C py
130 2.471533 5 C s 39 -2.251020 2 C s
70 -2.017137 3 C py 101 -1.868403 4 C s
159 1.875007 6 C s 99 1.823945 4 C py
41 -1.693558 2 C py 184 -1.682030 7 C s
Vector 204 Occ=0.000000D+00 E= 3.576452D+00
MO Center= 5.1D-01, 5.5D-01, -7.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.744499 3 C s 103 3.420643 4 C py
130 3.023853 5 C s 70 -2.680789 3 C py
159 2.562984 6 C s 184 -2.549074 7 C s
39 -2.513868 2 C s 99 2.441280 4 C py
101 -2.403133 4 C s 41 -2.307572 2 C py
Vector 205 Occ=0.000000D+00 E= 3.589935D+00
MO Center= 1.1D+00, -8.3D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.590534 2 C s 155 -5.605111 6 C s
159 -5.492697 6 C s 160 4.459560 6 C px
130 4.426115 5 C s 72 -4.094316 3 C s
126 3.941222 5 C s 131 -3.766308 5 C px
213 3.680121 8 O s 157 -3.636836 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675642D+00
MO Center= 4.9D-01, 2.9D-01, -6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.654859 3 C s 213 -4.400558 8 O s
186 -4.162443 7 C py 68 -4.082602 3 C s
40 3.904589 2 C px 188 -3.559035 7 C s
132 -3.424382 5 C py 39 3.280560 2 C s
126 -2.840179 5 C s 102 2.794352 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682595D+00
MO Center= 6.5D-01, 1.6D-01, -7.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.529936 6 C s 43 -5.008081 2 C s
40 -3.077872 2 C px 130 -2.821471 5 C s
45 2.585775 2 C py 101 -2.569252 4 C s
127 2.318172 5 C px 189 -2.003725 7 C px
73 1.875566 3 C px 44 -1.845113 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710640D+00
MO Center= 2.1D-01, 3.4D-01, -3.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.325474 7 C dyz 196 1.252165 7 C dyz
107 -0.950015 4 C dxz 113 0.947880 4 C dxz
57 -0.686798 2 C dyz 51 0.598266 2 C dyz
71 0.566891 3 C pz 100 -0.551146 4 C pz
115 0.526121 4 C dyz 78 -0.500325 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724676D+00
MO Center= 6.5D-01, -9.9D-02, -7.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.311357 7 C dxz 194 1.200823 7 C dxz
171 -0.790359 6 C dxz 138 -0.774397 5 C dyz
115 0.726668 4 C dyz 109 -0.718782 4 C dyz
158 0.679790 6 C pz 144 0.673614 5 C dyz
165 0.666712 6 C dxz 86 -0.622631 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740179D+00
MO Center= 8.1D-01, 3.6D-01, -9.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.199276 2 C dxz 49 -0.990970 2 C dxz
142 -0.974779 5 C dxz 173 -0.948311 6 C dyz
129 0.846716 5 C pz 167 0.849824 6 C dyz
136 0.845038 5 C dxz 115 0.696474 4 C dyz
109 -0.645794 4 C dyz 84 -0.613169 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746337D+00
MO Center= -2.7D-01, -1.8D-01, 6.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.762019 7 C s 97 8.202518 4 C s
126 -5.928804 5 C s 101 -5.787676 4 C s
155 5.815084 6 C s 68 -5.165049 3 C s
274 4.460514 13 H s 130 -4.434996 5 C s
72 4.395089 3 C s 159 4.227423 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757805D+00
MO Center= 5.6D-01, 2.3D-01, -7.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.178863 2 C s 68 -3.569238 3 C s
97 3.353288 4 C s 184 -2.789030 7 C s
186 -2.350311 7 C py 264 -2.154892 12 H s
244 -1.970611 10 H s 72 1.833517 3 C s
10 -1.707696 1 O s 159 1.619178 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761902D+00
MO Center= 4.5D-01, 4.3D-01, -5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.959486 6 C dxz 84 -0.910693 3 C dxz
57 -0.904566 2 C dyz 165 0.907299 6 C dxz
51 0.880286 2 C dyz 78 0.873358 3 C dxz
138 0.845365 5 C dyz 144 -0.843225 5 C dyz
80 0.642331 3 C dyz 86 -0.632554 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807357D+00
MO Center= 4.6D-01, 4.7D-01, -5.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.016850 5 C s 97 14.767094 4 C s
155 10.216377 6 C s 68 -8.689438 3 C s
184 -6.443242 7 C s 99 -6.264514 4 C py
127 6.169207 5 C px 39 5.678134 2 C s
157 4.539546 6 C py 69 -4.308579 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863645D+00
MO Center= 5.8D-01, -9.5D-02, -7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.294649 6 C s 184 -6.123901 7 C s
185 -4.234314 7 C px 39 3.639916 2 C s
254 3.415857 11 H s 130 -3.246186 5 C s
156 -3.035344 6 C px 244 -2.948210 10 H s
114 -2.747786 4 C dyy 43 -2.441330 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867804D+00
MO Center= 5.5D-01, 3.0D-01, -6.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.747473 2 C dxz 202 -1.682719 7 C dyz
142 1.659558 5 C dxz 115 -1.463824 4 C dyz
86 1.452207 3 C dyz 173 1.438403 6 C dyz
129 -1.038966 5 C pz 71 -1.033493 3 C pz
100 0.988842 4 C pz 158 0.979767 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884110D+00
MO Center= 7.5D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.220608 3 C s 39 -5.263778 2 C s
97 -4.776378 4 C s 130 4.373665 5 C s
188 -4.060919 7 C s 122 -3.342107 5 C s
98 3.282685 4 C px 156 2.998027 6 C px
41 -2.933357 2 C py 143 -2.647999 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898558D+00
MO Center= -1.5D-01, 6.3D-01, -8.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.271549 5 C dyz 113 -1.074206 4 C dxz
171 1.025284 6 C dxz 84 -0.973387 3 C dxz
200 0.885528 7 C dxz 138 -0.840370 5 C dyz
57 -0.712766 2 C dyz 107 0.704276 4 C dxz
239 0.679524 9 H pz 78 0.670385 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913969D+00
MO Center= 2.7D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.373148 2 C s 68 -10.232102 3 C s
126 -8.719396 5 C s 155 8.522818 6 C s
97 8.465819 4 C s 184 -8.324741 7 C s
70 5.545407 3 C py 40 5.410352 2 C px
127 4.755336 5 C px 264 -4.420406 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925235D+00
MO Center= 4.3D-01, 2.9D-01, -5.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.143077 7 C s 39 4.906424 2 C s
186 -4.335913 7 C py 72 -4.144514 3 C s
132 3.779050 5 C py 160 3.757010 6 C px
54 -3.365738 2 C dxy 112 -3.233842 4 C dxy
102 -2.995578 4 C px 40 2.838367 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968453D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685708 2 C dyz 239 0.989583 9 H pz
200 -0.907943 7 C dxz 51 -0.895081 2 C dyz
144 -0.785321 5 C dyz 84 0.771040 3 C dxz
171 -0.658135 6 C dxz 202 0.644707 7 C dyz
86 0.637868 3 C dyz 242 -0.574350 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026453D+00
MO Center= 6.0D-01, 3.4D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.520495 7 C s 39 16.920975 2 C s
68 -13.154785 3 C s 97 13.080381 4 C s
155 12.956360 6 C s 126 -11.987896 5 C s
112 8.448864 4 C dxy 186 -7.639262 7 C py
40 7.504636 2 C px 170 -6.946615 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059536D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.310173 7 C s 72 4.942837 3 C s
132 -4.315797 5 C py 159 -4.274294 6 C s
54 -3.822404 2 C dxy 102 3.436149 4 C px
141 -3.288646 5 C dxy 43 3.064439 2 C s
185 2.708875 7 C px 128 2.685212 5 C py
Vector 224 Occ=0.000000D+00 E= 4.097196D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.675295 10 H pz 269 0.614601 12 H pz
259 0.600022 11 H pz 252 -0.553291 10 H pz
80 -0.476728 3 C dyz 272 -0.470789 12 H pz
86 0.451927 3 C dyz 262 -0.450943 11 H pz
136 -0.426895 5 C dxz 109 -0.398348 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138491D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.815601 10 H pz 252 -0.726824 10 H pz
269 -0.709807 12 H pz 142 -0.705683 5 C dxz
136 0.682399 5 C dxz 272 0.625284 12 H pz
86 0.614215 3 C dyz 80 -0.576093 3 C dyz
78 0.429208 3 C dxz 84 -0.408725 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163298D+00
MO Center= 1.5D+00, 9.7D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857219 11 H pz 115 0.806585 4 C dyz
262 -0.796117 11 H pz 109 -0.716434 4 C dyz
279 -0.639470 13 H pz 173 0.580817 6 C dyz
167 -0.577453 6 C dyz 282 0.568844 13 H pz
86 -0.399289 3 C dyz 113 0.366351 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182047D+00
MO Center= -6.2D-01, 4.9D-01, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.444503 2 C s 68 6.582436 3 C s
130 6.141881 5 C s 155 -5.462004 6 C s
97 -4.977254 4 C s 126 4.783502 5 C s
39 -4.065661 2 C s 188 -3.667007 7 C s
101 -3.537643 4 C s 159 -3.116812 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189615D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.826864 13 H pz 282 -0.759902 13 H pz
142 -0.660547 5 C dxz 269 -0.648260 12 H pz
272 0.640103 12 H pz 173 -0.587598 6 C dyz
158 0.534193 6 C pz 129 -0.510946 5 C pz
167 0.503954 6 C dyz 136 0.479473 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211928D+00
MO Center= 1.7D-01, 1.8D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.021776 2 C s 126 -11.571679 5 C s
68 -10.611978 3 C s 155 10.350661 6 C s
184 -9.281611 7 C s 97 9.150708 4 C s
159 -5.307984 6 C s 70 4.481840 3 C py
40 4.182164 2 C px 43 4.166659 2 C s
Vector 230 Occ=0.000000D+00 E= 4.250083D+00
MO Center= 3.1D-01, 7.8D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.984519 4 C s 184 -5.211647 7 C s
254 5.087371 11 H s 68 -5.054783 3 C s
93 -4.198992 4 C s 112 -3.909123 4 C dxy
114 -3.867442 4 C dyy 39 3.617579 2 C s
43 3.504894 2 C s 101 -3.145527 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266333D+00
MO Center= 7.0D-01, 4.5D-01, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.643078 4 C s 126 -3.642634 5 C s
264 -3.627375 12 H s 140 3.344609 5 C dxx
254 2.839985 11 H s 244 2.760872 10 H s
114 -2.716887 4 C dyy 274 -2.601141 13 H s
122 2.512219 5 C s 83 2.251179 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286631D+00
MO Center= 6.5D-01, 5.0D-01, -7.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.838298 6 C s 126 8.626557 5 C s
184 7.425068 7 C s 39 -5.407401 2 C s
274 -5.204110 13 H s 97 -5.168137 4 C s
188 4.955646 7 C s 140 -4.592332 5 C dxx
264 4.438425 12 H s 151 4.385761 6 C s
Vector 233 Occ=0.000000D+00 E= 4.326091D+00
MO Center= 3.4D-01, 1.8D-01, -5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.331819 4 C s 68 4.917560 3 C s
184 3.949742 7 C s 170 3.692213 6 C dxy
159 -3.482539 6 C s 101 3.085908 4 C s
126 3.009489 5 C s 39 -2.923556 2 C s
155 -2.927373 6 C s 199 2.561671 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373660D+00
MO Center= 9.1D-01, 7.1D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.062077 4 C s 68 -7.082773 3 C s
43 5.311329 2 C s 101 -5.081475 4 C s
64 4.155254 3 C s 93 -4.012715 4 C s
126 -3.998256 5 C s 155 3.962370 6 C s
184 -3.944733 7 C s 82 3.449726 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406745D+00
MO Center= -2.2D-01, 6.2D-01, -3.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.303909 3 C s 126 7.799310 5 C s
39 -5.612373 2 C s 155 -5.544433 6 C s
97 -5.139048 4 C s 130 -3.574567 5 C s
93 3.118161 4 C s 41 -2.999845 2 C py
122 -2.812471 5 C s 70 -2.447961 3 C py
Vector 236 Occ=0.000000D+00 E= 4.427060D+00
MO Center= 1.5D+00, 9.6D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.333342 4 C s 128 -4.575953 5 C py
126 -4.245316 5 C s 72 -4.053041 3 C s
99 -4.052152 4 C py 143 2.994665 5 C dyy
93 -2.706594 4 C s 111 -2.709331 4 C dxx
102 -2.605510 4 C px 132 2.534544 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433448D+00
MO Center= -8.0D-01, 1.1D+00, 4.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.564428 3 C s 101 -4.512317 4 C s
39 -3.432257 2 C s 40 -3.308701 2 C px
69 2.934806 3 C px 10 -2.697644 1 O s
43 2.593766 2 C s 98 2.541042 4 C px
170 -2.497295 6 C dxy 184 2.243109 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508571D+00
MO Center= 4.7D-01, 4.3D-01, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.498294 2 C s 159 -7.314471 6 C s
155 5.953275 6 C s 188 -5.721342 7 C s
39 -5.368717 2 C s 126 -4.971497 5 C s
130 4.950200 5 C s 41 -4.499806 2 C py
128 4.521142 5 C py 69 -4.418772 3 C px
Vector 239 Occ=0.000000D+00 E= 4.535062D+00
MO Center= 7.6D-01, 6.8D-02, -8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.516247 3 C s 130 -4.699744 5 C s
41 -4.581421 2 C py 128 4.375166 5 C py
274 4.252025 13 H s 83 4.153008 3 C dxy
185 4.108108 7 C px 98 -4.039419 4 C px
73 3.793964 3 C px 69 -3.727875 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580368D+00
MO Center= 4.7D-01, 7.9D-02, -6.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.046331 11 H s 112 -5.236537 4 C dxy
114 -5.151235 4 C dyy 264 -4.288287 12 H s
140 4.180235 5 C dxx 244 -4.031729 10 H s
184 -3.997859 7 C s 83 -3.828500 3 C dxy
85 3.297663 3 C dyy 159 -3.109343 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730528D+00
MO Center= 3.2D-01, 2.4D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.522760 7 C s 39 7.457447 2 C s
56 -7.090817 2 C dyy 122 6.218557 5 C s
93 -6.183750 4 C s 199 -6.037613 7 C dxy
64 5.844174 3 C s 151 -5.556830 6 C s
126 -5.478118 5 C s 68 -5.414855 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839332D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.882309 4 C s 126 2.668487 5 C s
244 2.607204 10 H s 159 2.485816 6 C s
264 -2.361262 12 H s 83 2.155716 3 C dxy
188 -2.163630 7 C s 68 -2.025923 3 C s
160 -2.008412 6 C px 189 -1.927847 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881791D+00
MO Center= 4.1D-01, 7.9D-01, -5.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.643966 3 C s 188 -4.719518 7 C s
155 -4.468221 6 C s 43 4.334105 2 C s
130 4.098843 5 C s 170 3.685221 6 C dxy
83 -3.311981 3 C dxy 40 -2.493911 2 C px
101 -2.465731 4 C s 274 2.217562 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068912D+00
MO Center= 9.3D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.962993 6 C dxy 39 -2.192658 2 C s
274 1.995447 13 H s 264 -1.959599 12 H s
35 1.741108 2 C s 199 1.738441 7 C dxy
130 -1.702391 5 C s 254 -1.680774 11 H s
101 -1.626988 4 C s 85 -1.557252 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187622D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517218 1 O pz 5 -1.221473 1 O pz
13 -1.071512 1 O pz 46 -0.770142 2 C pz
17 0.547885 1 O pz 212 0.387128 8 O pz
75 0.376399 3 C pz 191 0.335950 7 C pz
208 -0.326197 8 O pz 42 0.300975 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.230994D+00
MO Center= 5.0D-01, 5.5D-01, -6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.578858 2 C s 159 -4.987229 6 C s
189 2.071944 7 C px 37 -1.929676 2 C py
54 -1.841555 2 C dxy 66 -1.631121 3 C py
190 -1.402328 7 C py 131 -1.342047 5 C px
199 1.300351 7 C dxy 95 -1.242987 4 C py
Vector 247 Occ=0.000000D+00 E= 5.256442D+00
MO Center= 9.8D-01, 9.9D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.172123 5 C s 73 -1.674997 3 C px
161 -1.651393 6 C py 131 -1.478374 5 C px
65 1.453264 3 C px 83 -1.407447 3 C dxy
94 1.383475 4 C px 74 1.287462 3 C py
112 -1.293728 4 C dxy 159 -1.217134 6 C s
Vector 248 Occ=0.000000D+00 E= 5.314588D+00
MO Center= -8.5D-01, -1.9D+00, 6.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541497 8 O pz 191 -1.346418 7 C pz
208 -1.231255 8 O pz 46 1.083444 2 C pz
216 -1.059482 8 O pz 220 0.708378 8 O pz
162 0.686274 6 C pz 75 -0.550298 3 C pz
9 -0.430605 1 O pz 187 0.413370 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363650D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.137991 2 C s 114 -3.849281 4 C dyy
159 -3.641768 6 C s 140 3.314730 5 C dxx
254 2.935659 11 H s 83 -2.606363 3 C dxy
85 2.493575 3 C dyy 170 2.498497 6 C dxy
264 -2.322202 12 H s 93 -2.247388 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383483D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.025116 5 C dxx 112 3.817339 4 C dxy
264 3.266727 12 H s 254 -2.954320 11 H s
172 2.854531 6 C dyy 43 2.513433 2 C s
159 -2.451000 6 C s 122 -2.144074 5 C s
141 -2.060620 5 C dxy 114 2.042144 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641247D+00
MO Center= -5.0D-01, -1.5D+00, 3.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.865128 7 C s 43 4.089173 2 C s
185 -3.917382 7 C px 189 3.733527 7 C px
159 -3.666277 6 C s 41 3.582781 2 C py
160 3.481016 6 C px 72 -3.385825 3 C s
156 -3.282759 6 C px 155 2.364830 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904517D+00
MO Center= -1.9D+00, 3.1D-01, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.908052 7 C s 186 3.120417 7 C py
40 -2.981689 2 C px 155 -2.754898 6 C s
68 2.683467 3 C s 188 -2.651523 7 C s
39 -2.456862 2 C s 83 -2.391054 3 C dxy
43 2.338975 2 C s 69 2.108107 3 C px
Vector 253 Occ=0.000000D+00 E= 6.270890D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.105475 3 C dxy 72 2.025020 3 C s
188 -1.965446 7 C s 56 -1.861544 2 C dyy
68 -1.854955 3 C s 159 1.827097 6 C s
101 -1.615014 4 C s 7 -1.438606 1 O px
97 1.387942 4 C s 8 1.368684 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535063D+00
MO Center= -7.7D-01, -1.5D+00, 5.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.611242 3 C s 199 -4.514083 7 C dxy
39 4.267136 2 C s 101 4.015392 4 C s
155 3.893737 6 C s 43 -3.722023 2 C s
184 -3.333692 7 C s 40 3.302192 2 C px
170 -2.987454 6 C dxy 126 -2.844483 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037673D+00
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.322891 8 O dxz 22 1.267229 1 O dyz
28 -0.751637 1 O dyz 225 -0.677981 8 O dyz
229 -0.675204 8 O dxz 231 0.341708 8 O dyz
200 0.298848 7 C dxz 242 0.178335 9 H pz
171 0.162729 6 C dxz 13 -0.136637 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069534D+00
MO Center= -1.6D+00, -7.0D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.476781 1 O dyz 223 -0.975848 8 O dxz
28 -0.912259 1 O dyz 225 0.758764 8 O dyz
57 0.562485 2 C dyz 229 0.519189 8 O dxz
20 0.409589 1 O dxz 231 -0.409954 8 O dyz
200 -0.394685 7 C dxz 84 0.303355 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094219D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.853250 1 O dxz 26 -1.186796 1 O dxz
55 -0.567580 2 C dxz 223 0.458236 8 O dxz
22 -0.377559 1 O dyz 225 0.314128 8 O dyz
229 -0.254704 8 O dxz 28 0.250305 1 O dyz
13 -0.241376 1 O pz 86 -0.235110 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143497D+00
MO Center= -7.5D-01, -2.1D+00, 5.8D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.336568 7 C dxy 170 1.881170 6 C dxy
130 1.464243 5 C s 56 1.437526 2 C dyy
68 -1.192050 3 C s 126 -1.171481 5 C s
83 -1.145982 3 C dxy 198 -1.084387 7 C dxx
112 -1.035719 4 C dxy 226 0.947106 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295731D+00
MO Center= -8.6D-01, -1.9D+00, 6.7D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.689449 8 O dyz 231 -1.221574 8 O dyz
223 0.932189 8 O dxz 202 -0.850018 7 C dyz
229 -0.673048 8 O dxz 55 0.550244 2 C dxz
20 -0.539639 1 O dxz 200 -0.493968 7 C dxz
216 -0.476289 8 O pz 26 0.432543 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398441D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.178201 1 O s 184 -1.733315 7 C s
54 1.643854 2 C dxy 12 1.585306 1 O py
188 1.492455 7 C s 234 -1.368400 9 H s
19 -1.347555 1 O dxy 39 -1.330567 2 C s
101 -1.304119 4 C s 25 1.193548 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507738D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.599240 1 O s 40 2.153247 2 C px
35 -2.050410 2 C s 68 -1.947051 3 C s
11 1.803470 1 O px 53 -1.782309 2 C dxx
244 -1.556618 10 H s 130 1.503741 5 C s
85 1.432794 3 C dyy 64 1.393675 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571186D+00
MO Center= -1.2D+00, -1.3D+00, 9.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.561028 6 C s 54 2.492191 2 C dxy
201 1.559272 7 C dyy 43 -1.375353 2 C s
101 -1.318036 4 C s 155 -1.223252 6 C s
198 -1.215217 7 C dxx 25 1.129559 1 O dxy
39 1.134095 2 C s 19 -1.112488 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634901D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.672705 8 O s 184 3.813824 7 C s
155 -3.427424 6 C s 39 -3.240426 2 C s
10 -3.104940 1 O s 186 3.105418 7 C py
43 -2.477031 2 C s 101 2.429212 4 C s
126 2.160479 5 C s 234 2.045202 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721453D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.840344 8 O s 68 6.101419 3 C s
155 -5.713143 6 C s 39 -5.586986 2 C s
184 4.855729 7 C s 40 -4.577350 2 C px
186 4.306190 7 C py 130 -3.995470 5 C s
10 -3.866412 1 O s 188 3.713178 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777791D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.824672 4 C s 64 3.606415 3 C s
122 3.538517 5 C s 39 2.833617 2 C s
97 2.738672 4 C s 151 2.480585 6 C s
126 2.235089 5 C s 155 2.078540 6 C s
101 1.969750 4 C s 35 1.851854 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883164D+00
MO Center= 4.7D-01, 3.6D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.943511 3 C s 39 3.862540 2 C s
151 -3.476392 6 C s 122 -3.299569 5 C s
35 3.231670 2 C s 126 -2.851127 5 C s
68 2.101320 3 C s 155 -1.916015 6 C s
81 -1.705299 3 C dzz 76 -1.690954 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932145D+00
MO Center= 2.8D-01, -2.0D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.661753 7 C s 93 -3.220109 4 C s
39 3.067695 2 C s 184 2.875039 7 C s
151 2.802043 6 C s 35 2.680587 2 C s
155 2.582438 6 C s 101 2.383693 4 C s
188 2.298527 7 C s 195 -2.088551 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090016D+00
MO Center= 5.7D-01, 1.5D-01, -6.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.075454 7 C s 188 -5.443107 7 C s
97 5.144867 4 C s 101 -4.580461 4 C s
39 -3.637716 2 C s 180 3.459978 7 C s
93 3.276960 4 C s 43 3.186489 2 C s
155 -3.115906 6 C s 130 3.005925 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134000D+00
MO Center= 4.9D-01, 3.3D-01, -6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.157388 6 C s 43 -6.026012 2 C s
68 -5.917903 3 C s 130 -5.703887 5 C s
39 5.667946 2 C s 155 -4.767532 6 C s
126 4.472210 5 C s 72 3.677955 3 C s
64 -2.870538 3 C s 45 2.836925 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231391D+00
MO Center= 6.8D-01, 3.3D-01, -7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.847661 4 C s 126 -6.815050 5 C s
68 -6.763547 3 C s 184 -6.721799 7 C s
155 6.449073 6 C s 39 6.357544 2 C s
130 3.090283 5 C s 101 -2.852596 4 C s
188 -2.774120 7 C s 43 2.605587 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791316D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.814426 1 O s 10 5.399232 1 O s
43 3.878487 2 C s 209 3.681999 8 O s
159 -3.042435 6 C s 213 3.051380 8 O s
18 -2.917854 1 O dxx 23 -2.926435 1 O dzz
21 -2.908203 1 O dyy 14 -2.804509 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808498D+01
MO Center= -1.1D+00, -1.6D+00, 8.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.599142 8 O s 209 6.487809 8 O s
39 -4.922365 2 C s 10 -4.443081 1 O s
184 4.285425 7 C s 155 -3.990538 6 C s
68 3.667494 3 C s 6 -3.445906 1 O s
186 3.412742 7 C py 126 3.076641 5 C s
Vector 273 Occ=0.000000D+00 E= 3.479006D+01
MO Center= 7.6D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.169005 2 C s 151 2.986108 6 C s
155 2.975988 6 C s 93 2.923330 4 C s
64 2.682557 3 C s 122 2.683527 5 C s
97 2.664524 4 C s 68 2.527223 3 C s
126 2.520718 5 C s 184 2.372616 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594819D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.589534 4 C s 155 -5.079943 6 C s
151 -4.214965 6 C s 93 3.825051 4 C s
101 -3.738637 4 C s 188 -3.436792 7 C s
147 3.127789 6 C s 89 -2.954066 4 C s
159 2.823325 6 C s 64 2.227156 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599909D+01
MO Center= 2.1D-01, 7.8D-01, -3.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.497931 6 C s 68 6.138646 3 C s
184 -5.592355 7 C s 155 4.538681 6 C s
64 4.372179 3 C s 72 -4.083021 3 C s
101 4.054480 4 C s 60 -3.449453 3 C s
126 -3.349893 5 C s 97 -3.297866 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603559D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.334544 5 C s 43 5.825537 2 C s
130 5.607051 5 C s 184 5.463021 7 C s
122 -4.395345 5 C s 188 -4.146306 7 C s
180 3.672390 7 C s 118 3.442120 5 C s
39 -3.072371 2 C s 176 -2.917492 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613786D+01
MO Center= -1.1D-01, 2.8D-01, -1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.981650 2 C s 130 -6.063413 5 C s
188 5.427083 7 C s 43 -5.370567 2 C s
35 4.417410 2 C s 31 -3.604475 2 C s
155 -3.304916 6 C s 101 3.093480 4 C s
53 -2.871715 2 C dxx 97 -2.866435 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666180D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.169179 2 C s 184 -4.905220 7 C s
68 -4.303872 3 C s 64 -3.175519 3 C s
35 3.132556 2 C s 155 2.935625 6 C s
180 -2.821416 7 C s 151 2.776698 6 C s
97 2.731015 4 C s 122 -2.731595 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725261D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.476292 8 O s 209 3.864764 8 O s
6 3.593264 1 O s 10 3.522944 1 O s
205 -3.252887 8 O s 43 3.205411 2 C s
2 -2.863491 1 O s 159 -2.627436 6 C s
14 -2.307548 1 O s 188 2.143286 7 C s
Vector 280 Occ=0.000000D+00 E= 6.812990D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.276849 8 O s 10 6.236659 1 O s
39 5.597291 2 C s 184 -4.337808 7 C s
43 4.074620 2 C s 68 -4.066544 3 C s
155 4.066163 6 C s 6 3.857570 1 O s
186 -3.381779 7 C py 40 3.345271 2 C px
center of mass
--------------
x = -0.06270227 y = -0.07750535 z = -0.02868846
moments of inertia (a.u.)
------------------
603.095270304446 -100.899945518584 63.952731676192
-100.899945518584 728.658492269946 10.414205527223
63.952731676192 10.414205527223 1320.421990706868
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304614 0.273730 0.273730 -0.242847
1 0 1 0 2.098896 1.024645 1.024645 0.049607
1 0 0 1 -0.003073 0.971366 0.971366 -1.945805
2 2 0 0 -42.722946 -222.137624 -222.137624 401.552302
2 1 1 0 -7.546459 -26.896053 -26.896053 46.245648
2 1 0 1 0.272043 17.879461 17.879461 -35.486880
2 0 2 0 -48.027232 -188.382204 -188.382204 328.737176
2 0 1 1 0.640289 2.740154 2.740154 -4.840018
2 0 0 2 -39.982009 -21.595396 -21.595396 3.208782
Line search:
step= 1.00 grad=-4.7D-06 hess= 1.5D-06 energy= -382.252765 mode=accept
new step= 1.00 predicted energy= -382.252765
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.20727949 0.24372789 0.17242189
2 C 6.0000 -0.81993509 0.27724365 0.05162100
3 C 6.0000 -0.14341147 1.47953084 -0.00704929
4 C 6.0000 1.25532952 1.53705388 -0.12906161
5 C 6.0000 1.94883371 0.33053581 -0.19263998
6 C 6.0000 1.27885206 -0.88642894 -0.13341373
7 C 6.0000 -0.14687078 -1.00657063 -0.00224507
8 O 8.0000 -0.76367949 -2.11015479 0.05952639
9 H 1.0000 -2.50847986 1.15607378 0.19193613
10 H 1.0000 -0.71678821 2.40440193 0.04596257
11 H 1.0000 1.76704881 2.48975804 -0.17250723
12 H 1.0000 3.03037996 0.33805846 -0.29007845
13 H 1.0000 1.83021454 -1.81881377 -0.18384315
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.1139691421
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2428465687 0.0496068384 -1.9458053804
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12113E-06
Largest S eigenvalue : 6.78450E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 264.7
Time prior to 1st pass: 264.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527650337 -7.19D+02 7.20D-06 2.54D-08 266.4
d= 0,ls=0.0,diis 2 -382.2527650236 1.01D-08 1.72D-05 1.20D-07 268.0
d= 0,ls=0.0,diis 3 -382.2527649651 5.85D-08 1.28D-05 6.70D-07 269.6
d= 0,ls=0.0,diis 4 -382.2527650361 -7.10D-08 4.68D-07 4.45D-09 271.3
Total DFT energy = -382.252765036140
One electron energy = -1198.358807951124
Coulomb energy = 530.861463350140
Exchange-Corr. energy = -51.869389577240
Nuclear repulsion energy = 337.113969142084
Numeric. integr. density = 57.999997296334
Total iterative time = 6.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899662D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463274 1 O s
10 0.038662 1 O s 43 0.030279 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887394D+01
MO Center= -7.6D-01, -2.1D+00, 6.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045651 8 O s 39 -0.025795 2 C s
155 -0.025086 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005322D+01
MO Center= -8.2D-01, 2.8D-01, 5.2D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565171 2 C s 31 0.452669 2 C s
39 0.059377 2 C s 35 0.033824 2 C s
188 0.028760 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004255D+01
MO Center= -1.5D-01, -1.0D+00, -2.2D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565187 7 C s 176 0.452860 7 C s
184 0.050995 7 C s 180 0.034678 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001408D+01
MO Center= -1.4D-01, 1.5D+00, -7.1D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565037 3 C s 60 0.452624 3 C s
159 -0.045684 6 C s 68 0.042154 3 C s
64 0.038608 3 C s 155 0.027522 6 C s
101 0.026848 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000839D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564624 5 C s 118 0.452359 5 C s
126 0.046908 5 C s 130 -0.043963 5 C s
43 -0.042247 2 C s 122 0.036807 5 C s
188 0.030492 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000161D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564561 4 C s 89 0.452280 4 C s
97 0.044146 4 C s 93 0.037931 4 C s
188 -0.035098 7 C s 101 -0.033333 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987051D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044452 6 C s 151 0.036801 6 C s
159 -0.025344 6 C s
Vector 9 Occ=2.000000D+00 E=-8.943684D-01
MO Center= -2.0D+00, 3.8D-01, 1.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508262 1 O s 10 0.349992 1 O s
2 -0.172162 1 O s 35 0.129464 2 C s
39 0.123298 2 C s 1 -0.111607 1 O s
233 0.093467 9 H s 40 0.069882 2 C px
68 -0.067450 3 C s 36 -0.066508 2 C px
Vector 10 Occ=2.000000D+00 E=-7.910920D-01
MO Center= -5.7D-01, -1.7D+00, 4.0D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459611 8 O s 213 0.358361 8 O s
180 0.208354 7 C s 184 0.168512 7 C s
205 -0.159287 8 O s 204 -0.103281 8 O s
176 -0.097304 7 C s 39 -0.092880 2 C s
211 0.090844 8 O py 151 0.084552 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677448D-01
MO Center= 6.9D-01, 6.0D-01, -8.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248592 4 C s 64 0.245055 3 C s
122 0.238557 5 C s 151 0.168903 6 C s
35 0.156962 2 C s 209 -0.107634 8 O s
97 0.097130 4 C s 213 -0.097461 8 O s
89 -0.093873 4 C s 60 -0.089920 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705853D-01
MO Center= 6.0D-01, 4.0D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268796 3 C s 122 -0.263554 5 C s
151 -0.238672 6 C s 35 0.210280 2 C s
155 -0.108779 6 C s 68 0.107646 3 C s
6 -0.101594 1 O s 60 -0.102010 3 C s
118 0.097231 5 C s 126 -0.095919 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433172D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272083 4 C s 35 -0.219166 2 C s
180 -0.219096 7 C s 151 -0.180114 6 C s
209 0.161387 8 O s 213 0.145277 8 O s
39 -0.110355 2 C s 155 -0.109905 6 C s
89 -0.100749 4 C s 182 -0.097076 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537070D-01
MO Center= -3.1D-01, 3.1D-01, 6.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.209962 2 C s 151 0.194858 6 C s
64 0.188247 3 C s 68 0.156941 3 C s
35 -0.155157 2 C s 189 0.154982 7 C px
188 0.149056 7 C s 7 -0.138457 1 O px
159 -0.135399 6 C s 8 0.129938 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160014D-01
MO Center= 5.4D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226221 7 C s 93 0.201917 4 C s
122 -0.195466 5 C s 65 0.125210 3 C px
152 -0.123912 6 C px 37 -0.121673 2 C py
209 -0.121771 8 O s 213 -0.104531 8 O s
264 -0.104532 12 H s 35 -0.103044 2 C s
Vector 16 Occ=2.000000D+00 E=-3.714286D-01
MO Center= -2.3D-01, 4.8D-01, -8.4D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161154 1 O px 36 -0.150044 2 C px
151 0.146499 6 C s 8 -0.144838 1 O py
130 0.133433 5 C s 66 0.131901 3 C py
234 -0.125019 9 H s 11 0.118688 1 O px
95 0.115630 4 C py 274 0.112998 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204762D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157755 4 C px 123 0.149769 5 C px
180 0.139049 7 C s 65 -0.135048 3 C px
254 0.129244 11 H s 188 0.122865 7 C s
8 0.118994 1 O py 264 0.118601 12 H s
90 0.113159 4 C px 119 0.108086 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006361D-01
MO Center= 6.0D-03, 3.6D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160953 2 C py 66 -0.147260 3 C py
7 0.144348 1 O px 11 0.114793 1 O px
181 0.115014 7 C px 180 -0.113837 7 C s
33 0.111777 2 C py 93 0.112270 4 C s
244 -0.106793 10 H s 62 -0.104605 3 C py
Vector 19 Occ=2.000000D+00 E=-2.638874D-01
MO Center= 5.3D-01, 3.8D-01, -6.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.148683 6 C px 66 0.145385 3 C py
244 0.140686 10 H s 35 -0.130950 2 C s
95 -0.122484 4 C py 274 -0.115558 13 H s
130 0.112822 5 C s 243 0.110617 10 H s
36 -0.107640 2 C px 180 0.106468 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453552D-01
MO Center= -1.1D+00, 1.4D-01, 7.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267793 1 O pz 13 0.231514 1 O pz
38 0.196710 2 C pz 5 0.183038 1 O pz
183 0.129928 7 C pz 34 0.127033 2 C pz
67 0.110058 3 C pz 42 0.108071 2 C pz
179 0.082981 7 C pz 212 0.081615 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434603D-01
MO Center= 4.0D-01, 2.2D-01, -5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168105 1 O py 153 0.165786 6 C py
10 -0.163095 1 O s 124 -0.138314 5 C py
123 -0.123899 5 C px 159 0.122869 6 C s
6 -0.120286 1 O s 12 0.120235 1 O py
4 0.118210 1 O py 95 0.117132 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213442D-01
MO Center= -8.2D-01, -6.0D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271013 4 C s 188 -0.267453 7 C s
43 0.251095 2 C s 211 -0.206592 8 O py
213 0.195284 8 O s 8 -0.178990 1 O py
209 0.150688 8 O s 215 -0.150071 8 O py
10 0.145773 1 O s 207 -0.145324 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960903D-01
MO Center= 8.0D-01, -4.7D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152066 4 C px 181 0.149154 7 C px
123 0.145145 5 C px 65 0.140160 3 C px
152 -0.132518 6 C px 156 -0.123346 6 C px
264 0.120064 12 H s 7 0.117498 1 O px
211 -0.114275 8 O py 274 -0.112693 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813467D-01
MO Center= -6.8D-02, -4.3D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167343 7 C py 211 -0.166666 8 O py
37 -0.150488 2 C py 213 0.143251 8 O s
210 -0.134546 8 O px 124 0.131910 5 C py
153 -0.130094 6 C py 207 -0.119024 8 O py
215 -0.119145 8 O py 178 0.116391 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793396D-01
MO Center= -3.6D-01, -1.3D-01, 1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270224 1 O pz 13 0.244242 1 O pz
5 0.185507 1 O pz 125 -0.141778 5 C pz
183 -0.142220 7 C pz 154 -0.139893 6 C pz
212 -0.128630 8 O pz 96 -0.113778 4 C pz
216 -0.109129 8 O pz 158 -0.102832 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433777D-01
MO Center= 2.0D-01, -2.8D-01, -3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.242037 8 O pz 216 0.214059 8 O pz
96 -0.184274 4 C pz 183 0.171128 7 C pz
208 0.166362 8 O pz 67 -0.144914 3 C pz
100 -0.138846 4 C pz 125 -0.127549 5 C pz
92 -0.121809 4 C pz 71 -0.114861 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.370954D-02
MO Center= 3.8D-01, 3.6D-01, -5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219439 3 C pz 71 0.197224 3 C pz
125 -0.193711 5 C pz 154 -0.185618 6 C pz
129 -0.173560 5 C pz 9 -0.164505 1 O pz
13 -0.159111 1 O pz 158 -0.156399 6 C pz
63 0.146397 3 C pz 38 0.139954 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.378435D-02
MO Center= -5.7D-01, -1.8D+00, 4.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.997067 2 C s 159 -0.917455 6 C s
189 0.459220 7 C px 210 0.343781 8 O px
214 0.334456 8 O px 190 -0.279006 7 C py
160 0.256469 6 C px 72 -0.241566 3 C s
206 0.240546 8 O px 130 0.218708 5 C s
Vector 29 Occ=2.000000D+00 E=-6.391732D-03
MO Center= 8.3D-02, -3.8D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248518 8 O pz 216 0.237726 8 O pz
100 0.203546 4 C pz 42 -0.197365 2 C pz
96 0.192797 4 C pz 38 -0.177416 2 C pz
158 -0.174752 6 C pz 208 0.171330 8 O pz
154 -0.164394 6 C pz 162 -0.145932 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472352D-02
MO Center= -7.9D-01, 3.3D+00, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.844558 2 C s 246 -3.579451 10 H s
130 3.237592 5 C s 256 -2.438525 11 H s
159 -2.403414 6 C s 74 2.054567 3 C py
101 1.899965 4 C s 73 -1.603581 3 C px
72 1.456885 3 C s 188 -1.372847 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050264D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.992802 7 C s 159 5.521931 6 C s
130 4.349518 5 C s 160 -3.984014 6 C px
266 -3.852518 12 H s 189 -3.672475 7 C px
256 -3.670242 11 H s 72 3.049598 3 C s
43 -2.917112 2 C s 131 2.924543 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189308D-01
MO Center= 2.0D+00, 9.7D-01, -2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.930442 7 C s 43 -7.623612 2 C s
256 5.872655 11 H s 101 5.736745 4 C s
102 -5.590673 4 C px 131 5.352104 5 C px
266 -5.371402 12 H s 130 -4.333721 5 C s
103 -4.195899 4 C py 72 -4.055345 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350559D-01
MO Center= 1.1D+00, -6.6D-02, -1.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.304033 2 C s 159 -10.405249 6 C s
130 9.886907 5 C s 276 -7.733339 13 H s
246 -7.213717 10 H s 161 -6.676223 6 C py
131 -6.133444 5 C px 44 6.008197 2 C px
45 -5.814199 2 C py 73 -5.533945 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493702D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.275411 5 C s 72 7.650077 3 C s
266 -7.027387 12 H s 256 6.977144 11 H s
43 -6.773261 2 C s 103 -6.533245 4 C py
131 6.559722 5 C px 246 -6.095607 10 H s
276 5.777659 13 H s 160 -3.974609 6 C px
Vector 35 Occ=0.000000D+00 E= 1.571768D-01
MO Center= 2.6D-01, 5.3D-01, -4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.308174 3 C pz 46 -0.761294 2 C pz
162 0.716670 6 C pz 133 -0.510270 5 C pz
104 -0.466702 4 C pz 42 -0.367216 2 C pz
158 0.253375 6 C pz 17 0.220897 1 O pz
38 -0.214178 2 C pz 71 0.201977 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.781965D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.001331 4 C pz 133 -1.582166 5 C pz
75 -0.953196 3 C pz 162 0.449145 6 C pz
187 0.302625 7 C pz 129 -0.246610 5 C pz
100 0.197069 4 C pz 183 0.193192 7 C pz
46 0.191906 2 C pz 125 -0.184106 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852622D-01
MO Center= -6.7D-01, -3.7D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.039628 6 C s 101 -8.114906 4 C s
130 -7.560978 5 C s 44 -5.615977 2 C px
73 5.511336 3 C px 188 4.375460 7 C s
45 3.964144 2 C py 161 3.845972 6 C py
246 3.521506 10 H s 72 3.280741 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888790D-01
MO Center= 1.4D+00, 1.2D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.089652 7 C s 133 -0.884764 5 C pz
101 0.800859 4 C s 130 -0.641513 5 C s
75 -0.605911 3 C pz 43 -0.495473 2 C s
46 0.368443 2 C pz 44 -0.327172 2 C px
189 0.313798 7 C px 100 0.308477 4 C pz
Vector 39 Occ=0.000000D+00 E= 2.005576D-01
MO Center= -1.6D+00, 5.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.158605 4 C s 188 28.718960 7 C s
43 -17.262650 2 C s 159 -15.216813 6 C s
73 -12.711583 3 C px 72 -10.549033 3 C s
130 -10.450046 5 C s 189 9.481900 7 C px
102 -9.123407 4 C px 44 -6.799494 2 C px
Vector 40 Occ=0.000000D+00 E= 2.117999D-01
MO Center= 3.9D-02, 4.2D-01, 1.4D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.976288 2 C s 130 15.733810 5 C s
188 -15.548168 7 C s 101 -11.105997 4 C s
131 -7.550824 5 C px 44 6.174710 2 C px
103 6.028509 4 C py 190 -5.482364 7 C py
102 5.081467 4 C px 256 -4.461062 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126774D-01
MO Center= 6.5D-01, 4.2D-01, -9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.547348 3 C pz 43 1.045525 2 C s
162 -0.968885 6 C pz 188 -0.755020 7 C s
101 -0.712162 4 C s 130 0.696986 5 C s
104 -0.652216 4 C pz 131 -0.512884 5 C px
190 -0.362370 7 C py 103 0.359872 4 C py
Vector 42 Occ=0.000000D+00 E= 2.192965D-01
MO Center= 2.3D+00, 1.7D+00, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.160331 7 C s 159 -11.357218 6 C s
72 -10.272778 3 C s 160 9.116818 6 C px
189 7.362146 7 C px 102 -7.246003 4 C px
130 -7.158907 5 C s 256 6.506366 11 H s
266 5.669195 12 H s 132 5.516532 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219523D-01
MO Center= 4.2D-01, 2.9D+00, -5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.616071 5 C s 43 21.508099 2 C s
188 -21.001571 7 C s 159 -9.950820 6 C s
131 -8.730082 5 C px 103 7.395674 4 C py
246 -6.953444 10 H s 74 6.079616 3 C py
44 5.762966 2 C px 45 -5.474610 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295802D-01
MO Center= -4.0D-02, -6.8D-02, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.238804 2 C pz 104 -0.840432 4 C pz
162 0.501989 6 C pz 191 0.481707 7 C pz
100 0.360574 4 C pz 75 -0.322765 3 C pz
101 0.280918 4 C s 220 -0.270494 8 O pz
43 -0.235702 2 C s 158 -0.233661 6 C pz
Vector 45 Occ=0.000000D+00 E= 2.364941D-01
MO Center= 1.5D+00, 6.1D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.658935 2 C s 159 -18.037740 6 C s
131 -12.432610 5 C px 130 11.515217 5 C s
101 -9.515391 4 C s 188 -9.048749 7 C s
266 8.420576 12 H s 189 7.240881 7 C px
44 6.801856 2 C px 72 -6.743814 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417178D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.725137 5 C s 72 26.436881 3 C s
159 24.433303 6 C s 73 18.366890 3 C px
102 15.230588 4 C px 101 -15.004183 4 C s
160 -12.673237 6 C px 43 -11.557867 2 C s
45 11.318795 2 C py 44 -10.242051 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555170D-01
MO Center= 8.4D-01, -5.5D-02, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.879854 4 C pz 133 -2.687971 5 C pz
191 2.428703 7 C pz 46 -1.437665 2 C pz
75 -0.989426 3 C pz 43 -0.518173 2 C s
187 -0.445139 7 C pz 100 -0.426980 4 C pz
129 0.410576 5 C pz 220 -0.322694 8 O pz
Vector 48 Occ=0.000000D+00 E= 2.594480D-01
MO Center= 7.0D-01, 1.1D+00, -8.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.975580 3 C s 43 13.304400 2 C s
74 13.159628 3 C py 103 -13.117371 4 C py
101 -11.333151 4 C s 130 -10.970144 5 C s
246 -7.016733 10 H s 256 6.260392 11 H s
102 6.199220 4 C px 161 -5.846179 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603510D-01
MO Center= 5.7D-01, -3.7D-01, -5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.150626 2 C s 72 -20.130360 3 C s
189 17.152079 7 C px 101 -16.358290 4 C s
130 15.792069 5 C s 132 15.299696 5 C py
102 -14.154629 4 C px 159 -12.785103 6 C s
160 10.292663 6 C px 190 -6.853264 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635967D-01
MO Center= 9.3D-02, 2.6D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.804404 3 C pz 46 3.639957 2 C pz
104 1.871414 4 C pz 162 -1.625183 6 C pz
72 -0.655323 3 C s 43 0.651421 2 C s
133 0.619570 5 C pz 191 -0.565060 7 C pz
71 0.493661 3 C pz 189 0.456148 7 C px
Vector 51 Occ=0.000000D+00 E= 2.705915D-01
MO Center= 1.3D+00, 4.8D-02, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.142304 2 C s 160 9.926467 6 C px
131 -8.284529 5 C px 276 -7.978550 13 H s
266 7.171609 12 H s 159 -6.557089 6 C s
103 6.368434 4 C py 44 5.394371 2 C px
161 -5.219616 6 C py 256 -5.036279 11 H s
Vector 52 Occ=0.000000D+00 E= 2.752001D-01
MO Center= 4.7D-01, 4.1D-01, -6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.194185 4 C s 159 -13.785440 6 C s
130 -12.157228 5 C s 103 -10.230671 4 C py
72 9.922005 3 C s 43 -9.037984 2 C s
132 -7.459541 5 C py 131 6.183295 5 C px
188 5.771690 7 C s 256 5.724257 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811823D-01
MO Center= 4.4D-01, -5.0D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.052560 7 C pz 46 7.439422 2 C pz
162 6.822719 6 C pz 133 -5.780629 5 C pz
75 -5.743144 3 C pz 104 5.273306 4 C pz
130 2.412622 5 C s 72 -1.615349 3 C s
131 -1.458310 5 C px 189 -1.206535 7 C px
Vector 54 Occ=0.000000D+00 E= 2.845140D-01
MO Center= 2.9D-01, 2.1D-02, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.814563 5 C s 72 -18.164230 3 C s
102 -9.182328 4 C px 188 -9.066267 7 C s
161 -8.725401 6 C py 159 8.677613 6 C s
131 -7.988793 5 C px 103 7.935824 4 C py
43 -7.545906 2 C s 132 7.553279 5 C py
Vector 55 Occ=0.000000D+00 E= 3.055492D-01
MO Center= 6.1D-01, -2.7D-01, -6.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.049100 6 C s 43 62.333442 2 C s
72 36.196677 3 C s 130 -32.974213 5 C s
102 29.986238 4 C px 189 27.751740 7 C px
132 -25.033651 5 C py 73 16.138674 3 C px
190 -15.623939 7 C py 103 -14.901607 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154432D-01
MO Center= 1.2D+00, -6.6D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.809674 4 C s 188 -49.359189 7 C s
159 -45.362889 6 C s 132 -42.514264 5 C py
130 40.238610 5 C s 160 -37.484094 6 C px
43 -30.583083 2 C s 161 -27.406290 6 C py
73 -15.091730 3 C px 45 -13.743733 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267084D-01
MO Center= 1.1D-01, 1.9D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.999048 4 C s 130 -44.145300 5 C s
188 39.299793 7 C s 43 -26.247383 2 C s
159 -25.805482 6 C s 103 -14.948270 4 C py
72 12.124730 3 C s 132 -9.605059 5 C py
131 9.536229 5 C px 189 8.360990 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385287D-01
MO Center= 1.5D-01, 3.2D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.145222 7 C s 72 -50.093540 3 C s
160 35.189786 6 C px 159 -29.948225 6 C s
132 29.798326 5 C py 102 -28.304949 4 C px
189 27.214458 7 C px 101 18.616336 4 C s
73 -16.930323 3 C px 161 13.263270 6 C py
Vector 59 Occ=0.000000D+00 E= 3.457827D-01
MO Center= 1.0D-01, 4.2D-01, -1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.243678 5 C s 43 43.074887 2 C s
159 -32.891108 6 C s 72 -29.808031 3 C s
188 -27.855954 7 C s 73 -21.551455 3 C px
44 19.645034 2 C px 45 -17.361281 2 C py
131 -11.618833 5 C px 103 11.411400 4 C py
Vector 60 Occ=0.000000D+00 E= 3.497688D-01
MO Center= 4.7D-01, -1.0D-02, -7.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.301677 5 C pz 104 2.156608 4 C pz
162 1.920796 6 C pz 75 -1.759339 3 C pz
188 -1.648314 7 C s 130 1.487599 5 C s
43 0.882531 2 C s 46 0.799723 2 C pz
158 -0.692844 6 C pz 191 -0.677433 7 C pz
Vector 61 Occ=0.000000D+00 E= 3.625951D-01
MO Center= -4.1D-01, 8.6D-01, -8.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.592271 7 C s 43 50.539828 2 C s
101 -38.823028 4 C s 72 21.523317 3 C s
130 18.655204 5 C s 102 17.559445 4 C px
73 15.209424 3 C px 44 14.321207 2 C px
159 -13.077432 6 C s 132 -11.353358 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811030D-01
MO Center= -1.7D+00, -1.2D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.707091 2 C pz 17 -2.195241 1 O pz
75 -1.724940 3 C pz 188 -1.222827 7 C s
191 -1.210670 7 C pz 43 1.079206 2 C s
101 -1.011454 4 C s 72 0.753822 3 C s
13 0.560898 1 O pz 220 -0.557825 8 O pz
Vector 63 Occ=0.000000D+00 E= 3.946764D-01
MO Center= -8.3D-02, 5.3D-01, -4.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.634045 7 C s 72 34.835283 3 C s
73 21.974076 3 C px 102 18.926480 4 C px
132 -17.848283 5 C py 160 -17.069156 6 C px
101 -15.786857 4 C s 43 14.219089 2 C s
161 -9.831071 6 C py 189 -8.479949 7 C px
Vector 64 Occ=0.000000D+00 E= 4.130033D-01
MO Center= 3.3D-01, 9.7D-02, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.909879 7 C s 72 -28.508733 3 C s
43 -25.559184 2 C s 132 25.515157 5 C py
102 -22.726764 4 C px 159 20.236985 6 C s
160 19.096444 6 C px 130 -14.019300 5 C s
74 -11.118827 3 C py 44 -6.443916 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160303D-01
MO Center= 9.9D-01, 1.2D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.808869 4 C s 102 -13.802610 4 C px
159 -13.071541 6 C s 73 -12.707550 3 C px
43 -12.337433 2 C s 131 10.986783 5 C px
72 -10.789126 3 C s 188 9.744825 7 C s
130 9.587347 5 C s 256 8.489867 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225562D-01
MO Center= -3.1D-01, 1.4D+00, 9.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.780130 5 C s 103 20.184931 4 C py
188 -18.507348 7 C s 74 -16.832319 3 C py
72 -15.046813 3 C s 159 14.062384 6 C s
189 -10.750785 7 C px 256 -9.135294 11 H s
160 -9.017422 6 C px 43 -8.422654 2 C s
Vector 67 Occ=0.000000D+00 E= 4.357055D-01
MO Center= 6.5D-01, 2.4D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.741235 5 C s 43 26.048389 2 C s
72 -23.983626 3 C s 159 -21.580530 6 C s
73 -16.974162 3 C px 131 -15.669746 5 C px
45 -12.062993 2 C py 188 -12.076252 7 C s
102 -9.171231 4 C px 44 9.056539 2 C px
Vector 68 Occ=0.000000D+00 E= 4.439886D-01
MO Center= 9.7D-01, -4.4D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.358860 5 C s 188 -13.810198 7 C s
43 12.461503 2 C s 159 -11.736542 6 C s
161 -11.739955 6 C py 131 -11.346765 5 C px
276 -8.173029 13 H s 45 -6.286913 2 C py
44 6.015359 2 C px 266 5.744271 12 H s
Vector 69 Occ=0.000000D+00 E= 4.542586D-01
MO Center= -1.4D-01, -1.6D+00, 3.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.803479 5 C s 72 -20.358796 3 C s
43 17.880888 2 C s 101 -15.856314 4 C s
132 13.110646 5 C py 102 -11.673548 4 C px
188 -11.519285 7 C s 44 10.372949 2 C px
131 -9.992835 5 C px 160 9.843688 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813069D-01
MO Center= -1.6D+00, -5.4D-01, 3.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.104502 1 O s 130 -6.090284 5 C s
43 -4.709402 2 C s 235 -4.348794 9 H s
72 3.115821 3 C s 102 2.963173 4 C px
132 -2.955821 5 C py 103 -2.880959 4 C py
191 -2.795253 7 C pz 190 -2.459405 7 C py
Vector 71 Occ=0.000000D+00 E= 4.815617D-01
MO Center= -1.1D+00, -1.5D+00, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 6.546463 7 C pz 46 -5.838061 2 C pz
14 4.781708 1 O s 162 -2.999049 6 C pz
220 -2.736267 8 O pz 75 2.650724 3 C pz
130 -2.182215 5 C s 235 -1.859663 9 H s
133 1.688272 5 C pz 43 -1.667188 2 C s
Vector 72 Occ=0.000000D+00 E= 4.910355D-01
MO Center= -1.3D+00, -5.4D-01, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.083374 2 C s 101 -28.603807 4 C s
160 25.522710 6 C px 132 20.069324 5 C py
189 17.704977 7 C px 188 16.325122 7 C s
72 -16.206447 3 C s 190 -12.812004 7 C py
159 -10.868608 6 C s 14 -9.127906 1 O s
Vector 73 Occ=0.000000D+00 E= 4.970454D-01
MO Center= -1.7D-03, -9.0D-01, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.830616 4 C s 159 -39.606000 6 C s
103 -18.266999 4 C py 130 -15.802365 5 C s
189 14.200518 7 C px 188 14.074203 7 C s
45 -13.481071 2 C py 132 -13.133535 5 C py
161 -9.061844 6 C py 43 -7.716915 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061428D-01
MO Center= 4.7D-01, 1.8D-01, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.261971 2 C s 101 -28.117911 4 C s
188 -24.640782 7 C s 130 22.881782 5 C s
131 -13.322943 5 C px 103 9.675360 4 C py
190 -6.804454 7 C py 102 6.442865 4 C px
44 6.311962 2 C px 266 5.603218 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236139D-01
MO Center= 2.1D-02, -8.7D-03, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.645092 5 C s 188 -13.564414 7 C s
161 -13.298419 6 C py 189 -9.784302 7 C px
44 9.532858 2 C px 73 -7.847496 3 C px
101 6.600026 4 C s 45 -5.361574 2 C py
190 5.116953 7 C py 276 -4.844614 13 H s
Vector 76 Occ=0.000000D+00 E= 5.450664D-01
MO Center= 2.8D-01, -2.1D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.754786 7 C s 159 -20.144237 6 C s
101 19.632792 4 C s 189 12.779648 7 C px
73 -10.026961 3 C px 72 -9.673908 3 C s
45 -7.934582 2 C py 160 7.663468 6 C px
217 -5.489767 8 O s 102 -4.942623 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595366D-01
MO Center= 3.9D-01, 2.0D-01, -5.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.083048 7 C s 43 -30.421081 2 C s
130 -29.650042 5 C s 159 13.800951 6 C s
101 11.277840 4 C s 132 10.979877 5 C py
161 10.887985 6 C py 44 -9.989415 2 C px
72 -9.519369 3 C s 102 -9.322292 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703255D-01
MO Center= -1.8D-01, -7.6D-01, 1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.037769 2 C s 159 -34.403311 6 C s
188 -14.638432 7 C s 189 14.125185 7 C px
190 -10.182512 7 C py 130 8.939858 5 C s
45 -7.401716 2 C py 132 -6.564880 5 C py
102 5.958979 4 C px 126 5.652285 5 C s
Vector 79 Occ=0.000000D+00 E= 5.958495D-01
MO Center= -2.0D-01, -2.4D-01, -8.0D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.171926 3 C s 14 -5.891946 1 O s
131 4.867285 5 C px 217 4.773147 8 O s
103 -4.466030 4 C py 39 4.280450 2 C s
74 4.301634 3 C py 44 -4.163005 2 C px
43 3.951138 2 C s 73 3.260146 3 C px
Vector 80 Occ=0.000000D+00 E= 6.007796D-01
MO Center= 6.2D-01, 2.3D-01, -7.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.109219 4 C s 43 -12.793274 2 C s
155 7.613318 6 C s 188 7.555398 7 C s
130 -7.361167 5 C s 68 -6.027490 3 C s
184 6.044928 7 C s 159 -5.272463 6 C s
217 -4.979831 8 O s 72 3.771059 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141807D-01
MO Center= 3.4D-01, 3.0D-01, -4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.381932 2 C s 72 -8.423171 3 C s
189 7.899343 7 C px 14 -7.782369 1 O s
184 7.780647 7 C s 68 7.374896 3 C s
159 -6.491977 6 C s 160 6.180067 6 C px
39 6.055117 2 C s 130 5.833664 5 C s
Vector 82 Occ=0.000000D+00 E= 6.341890D-01
MO Center= 8.1D-01, 6.8D-01, -8.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.486906 2 C s 159 -7.706819 6 C s
160 7.010008 6 C px 101 -6.587296 4 C s
130 -5.648240 5 C s 189 5.459284 7 C px
131 -4.740389 5 C px 72 4.580825 3 C s
190 -4.271119 7 C py 74 4.101703 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418507D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.937362 2 C pz 188 0.785583 7 C s
130 -0.747615 5 C s 75 -0.678972 3 C pz
101 0.502992 4 C s 142 0.493119 5 C dxz
115 0.455457 4 C dyz 17 -0.389704 1 O pz
55 -0.368791 2 C dxz 173 -0.360632 6 C dyz
Vector 84 Occ=0.000000D+00 E= 6.553147D-01
MO Center= -5.2D-02, 6.4D-01, -1.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.356013 3 C s 159 14.381340 6 C s
101 -14.116959 4 C s 188 -13.293667 7 C s
73 8.293107 3 C px 102 7.728506 4 C px
160 -7.635169 6 C px 97 7.298284 4 C s
189 -7.104519 7 C px 68 -6.684129 3 C s
Vector 85 Occ=0.000000D+00 E= 6.750784D-01
MO Center= 2.9D-01, 5.8D-01, -5.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.501240 6 C s 101 -11.452501 4 C s
126 10.987353 5 C s 97 -9.553625 4 C s
73 8.388407 3 C px 68 7.448226 3 C s
155 -6.600296 6 C s 103 5.787048 4 C py
130 -5.218164 5 C s 72 4.974056 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805432D-01
MO Center= 7.9D-02, 1.0D+00, -2.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.904518 3 C pz 75 -0.662273 3 C pz
67 -0.585403 3 C pz 42 0.581944 2 C pz
159 0.542683 6 C s 101 -0.532661 4 C s
100 0.526071 4 C pz 188 -0.476831 7 C s
38 -0.404879 2 C pz 96 -0.400757 4 C pz
Vector 87 Occ=0.000000D+00 E= 6.955313D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.200051 3 C pz 46 -1.087121 2 C pz
129 1.046752 5 C pz 191 0.889492 7 C pz
162 -0.699788 6 C pz 71 -0.684158 3 C pz
158 0.633828 6 C pz 125 -0.574886 5 C pz
154 -0.431878 6 C pz 43 -0.396776 2 C s
Vector 88 Occ=0.000000D+00 E= 6.977860D-01
MO Center= -2.3D-01, 2.2D-01, -2.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.474636 2 C s 159 -17.112787 6 C s
101 -14.665421 4 C s 189 13.033239 7 C px
130 -11.631862 5 C s 160 10.257031 6 C px
190 -8.353634 7 C py 73 8.072322 3 C px
161 7.717907 6 C py 126 -7.632460 5 C s
Vector 89 Occ=0.000000D+00 E= 7.223903D-01
MO Center= 6.7D-01, 2.1D-01, -7.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.225557 4 C pz 162 0.901916 6 C pz
104 -0.782933 4 C pz 158 -0.724016 6 C pz
101 -0.708271 4 C s 191 -0.608267 7 C pz
42 -0.584866 2 C pz 72 -0.570521 3 C s
187 -0.556591 7 C pz 132 0.531145 5 C py
Vector 90 Occ=0.000000D+00 E= 7.304610D-01
MO Center= 1.4D-01, 8.0D-01, -3.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.356351 3 C s 132 -17.140729 5 C py
102 14.320649 4 C px 188 -14.165338 7 C s
159 -13.693783 6 C s 160 -10.926267 6 C px
130 -8.597003 5 C s 103 -8.271767 4 C py
101 7.701846 4 C s 74 7.217104 3 C py
Vector 91 Occ=0.000000D+00 E= 7.337002D-01
MO Center= 2.3D-01, 3.6D-01, -5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.707366 6 C s 101 -16.070907 4 C s
130 -15.917955 5 C s 43 -15.067476 2 C s
72 14.246390 3 C s 45 11.317272 2 C py
73 11.169360 3 C px 68 -10.802863 3 C s
155 -10.357887 6 C s 189 -9.206618 7 C px
Vector 92 Occ=0.000000D+00 E= 7.531264D-01
MO Center= 4.4D-01, 3.5D-01, -5.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.749314 7 C s 130 -30.782943 5 C s
43 -27.438952 2 C s 101 24.195604 4 C s
39 12.935058 2 C s 44 -10.930661 2 C px
103 -9.413942 4 C py 131 8.792093 5 C px
126 8.404867 5 C s 189 7.525600 7 C px
Vector 93 Occ=0.000000D+00 E= 7.594320D-01
MO Center= -6.1D-01, 3.4D-01, 3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.008472 7 C s 130 -3.050858 5 C s
43 -2.409655 2 C s 101 2.116391 4 C s
46 1.418722 2 C pz 75 -1.378205 3 C pz
104 1.185894 4 C pz 44 -0.973449 2 C px
126 0.959765 5 C s 97 -0.937679 4 C s
Vector 94 Occ=0.000000D+00 E= 7.733710D-01
MO Center= 2.2D-01, 3.4D-01, -4.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.435203 2 C pz 158 -1.222221 6 C pz
162 1.164594 6 C pz 71 -1.131790 3 C pz
133 -0.876854 5 C pz 188 0.849969 7 C s
75 0.680564 3 C pz 130 -0.649564 5 C s
129 0.638860 5 C pz 191 -0.549935 7 C pz
Vector 95 Occ=0.000000D+00 E= 7.770884D-01
MO Center= 1.1D+00, 4.2D-01, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.213879 5 C pz 104 2.098173 4 C pz
162 1.649091 6 C pz 129 1.626073 5 C pz
75 -1.543411 3 C pz 100 -1.466644 4 C pz
71 0.963049 3 C pz 46 0.878817 2 C pz
158 -0.881452 6 C pz 188 -0.874859 7 C s
Vector 96 Occ=0.000000D+00 E= 7.835968D-01
MO Center= 1.2D+00, 2.9D-01, -1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.559060 5 C s 188 -20.511389 7 C s
159 14.586298 6 C s 97 12.891913 4 C s
189 -10.094517 7 C px 101 -9.896592 4 C s
160 -9.437135 6 C px 126 -8.365100 5 C s
103 7.324026 4 C py 39 6.056230 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006822D-01
MO Center= 7.6D-01, 1.0D+00, -9.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.521853 2 C s 188 -29.170810 7 C s
130 24.415744 5 C s 101 -21.342358 4 C s
97 14.232778 4 C s 131 -13.280623 5 C px
126 -11.187879 5 C s 74 10.206261 3 C py
39 -9.962369 2 C s 159 -9.543834 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063105D-01
MO Center= 1.0D+00, 9.8D-01, -1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.259272 2 C s 102 12.314429 4 C px
72 11.371178 3 C s 188 -10.842815 7 C s
132 -10.421654 5 C py 126 8.570374 5 C s
160 -7.448867 6 C px 255 -6.439321 11 H s
103 6.137548 4 C py 43 6.016285 2 C s
Vector 99 Occ=0.000000D+00 E= 8.159243D-01
MO Center= 1.3D+00, 5.7D-01, -8.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.886048 6 C s 72 24.713161 3 C s
130 -24.218967 5 C s 73 17.873754 3 C px
43 -15.484579 2 C s 131 14.168838 5 C px
101 -13.634460 4 C s 160 -12.752961 6 C px
45 12.248663 2 C py 155 -12.171904 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161677D-01
MO Center= 2.1D-01, -1.3D-01, -1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.533748 5 C s 159 -2.931138 6 C s
72 -2.506655 3 C s 73 -2.084754 3 C px
43 1.989042 2 C s 187 1.914220 7 C pz
131 -1.892343 5 C px 191 -1.864460 7 C pz
126 -1.710916 5 C s 46 1.698416 2 C pz
Vector 101 Occ=0.000000D+00 E= 8.264907D-01
MO Center= 9.4D-01, 1.6D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.441617 2 C s 159 -16.021527 6 C s
160 15.004993 6 C px 101 -11.279870 4 C s
68 -10.670657 3 C s 39 8.186632 2 C s
184 -8.219354 7 C s 189 8.022086 7 C px
132 7.571807 5 C py 44 7.114796 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323467D-01
MO Center= 1.7D-01, -4.4D-01, 2.1D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.228239 7 C s 101 12.066889 4 C s
159 -8.748403 6 C s 126 7.664015 5 C s
39 -7.058991 2 C s 188 6.709390 7 C s
130 -6.571574 5 C s 103 -6.337628 4 C py
217 -5.795131 8 O s 161 -5.381002 6 C py
Vector 103 Occ=0.000000D+00 E= 8.585755D-01
MO Center= 6.8D-01, 3.4D-01, -8.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.818475 6 C pz 42 0.757864 2 C pz
187 -0.752830 7 C pz 71 -0.746861 3 C pz
46 0.523044 2 C pz 242 0.480634 9 H pz
173 0.465536 6 C dyz 262 0.458820 11 H pz
17 -0.429695 1 O pz 202 0.397166 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747161D-01
MO Center= 7.8D-01, 8.2D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.977066 3 C pz 188 -0.764409 7 C s
187 0.702308 7 C pz 42 -0.687133 2 C pz
75 -0.615726 3 C pz 272 0.601306 12 H pz
129 -0.596958 5 C pz 84 0.467810 3 C dxz
46 0.446702 2 C pz 72 0.408222 3 C s
Vector 105 Occ=0.000000D+00 E= 8.794088D-01
MO Center= 4.9D-01, 1.6D-02, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.460155 7 C s 72 -11.957438 3 C s
130 -11.255925 5 C s 43 -10.640568 2 C s
132 10.261746 5 C py 68 9.350353 3 C s
102 -8.857685 4 C px 160 8.328915 6 C px
101 7.284884 4 C s 184 -7.019334 7 C s
Vector 106 Occ=0.000000D+00 E= 9.041562D-01
MO Center= -1.0D-01, -1.5D-01, -6.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.129794 7 C s 155 12.607671 6 C s
39 -9.261972 2 C s 72 7.964222 3 C s
132 -7.179636 5 C py 160 -6.034988 6 C px
68 5.661416 3 C s 189 -5.548277 7 C px
130 5.482909 5 C s 102 5.274590 4 C px
Vector 107 Occ=0.000000D+00 E= 9.166961D-01
MO Center= -3.5D-01, 5.5D-01, 1.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.903184 6 C pz 187 -0.882482 7 C pz
242 -0.748717 9 H pz 100 -0.684292 4 C pz
46 -0.662381 2 C pz 55 0.508122 2 C dxz
262 0.490473 11 H pz 200 0.479594 7 C dxz
68 0.472029 3 C s 191 0.420237 7 C pz
Vector 108 Occ=0.000000D+00 E= 9.368211D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.188755 4 C s 155 10.066568 6 C s
159 -9.756666 6 C s 126 -9.540544 5 C s
39 8.702353 2 C s 72 8.520758 3 C s
68 -8.335906 3 C s 103 -8.252454 4 C py
132 -7.255668 5 C py 184 -7.174498 7 C s
Vector 109 Occ=0.000000D+00 E= 9.509577D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.530840 2 C s 72 -8.902640 3 C s
159 8.616407 6 C s 184 -8.585592 7 C s
101 -8.394978 4 C s 68 -7.651137 3 C s
132 7.499427 5 C py 41 7.409149 2 C py
97 7.338323 4 C s 128 -6.945444 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602785D-01
MO Center= 2.1D-01, 3.5D-02, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.711521 2 C dxz 202 0.654322 7 C dyz
282 0.608804 13 H pz 252 0.547082 10 H pz
101 0.504766 4 C s 43 -0.484260 2 C s
188 0.471603 7 C s 113 0.454393 4 C dxz
144 0.408160 5 C dyz 57 -0.319521 2 C dyz
Vector 111 Occ=0.000000D+00 E= 9.878309D-01
MO Center= 1.4D-01, 1.5D-01, -3.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.456975 4 C s 43 -7.573049 2 C s
68 4.421515 3 C s 159 -4.425682 6 C s
41 -3.958464 2 C py 184 -3.969861 7 C s
132 -3.356254 5 C py 161 -3.323579 6 C py
103 -3.128165 4 C py 155 3.054925 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010222D+00
MO Center= 4.2D-02, 3.1D-01, -2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.206153 4 C s 159 -16.075521 6 C s
184 10.297739 7 C s 39 10.243973 2 C s
73 -9.810669 3 C px 130 9.688862 5 C s
72 -9.025693 3 C s 45 -7.111862 2 C py
161 -6.199836 6 C py 102 -5.645900 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042185D+00
MO Center= 2.2D-01, 3.6D-01, -4.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.533723 2 C pz 187 -1.483411 7 C pz
71 -1.473597 3 C pz 158 1.131467 6 C pz
100 0.904400 4 C pz 86 0.850980 3 C dyz
129 -0.809788 5 C pz 171 -0.766212 6 C dxz
101 -0.514595 4 C s 113 -0.488992 4 C dxz
Vector 114 Occ=0.000000D+00 E= 1.067624D+00
MO Center= -3.9D-01, 5.4D-01, 1.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.762625 2 C s 39 8.225918 2 C s
189 8.139481 7 C px 188 7.385631 7 C s
160 6.763101 6 C px 159 -6.521523 6 C s
101 -6.310184 4 C s 41 -6.129766 2 C py
69 -5.909714 3 C px 14 -5.541974 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095296D+00
MO Center= -1.2D-01, -4.9D-01, -7.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.037044 5 C s 185 12.946739 7 C px
41 -12.597097 2 C py 188 -12.574183 7 C s
43 10.733718 2 C s 159 -9.476042 6 C s
68 8.443673 3 C s 155 -7.204625 6 C s
39 6.082986 2 C s 184 -5.682581 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111496D+00
MO Center= 6.9D-02, 1.6D-01, -2.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.347090 4 C s 43 -8.328531 2 C s
186 -7.158562 7 C py 130 -6.863393 5 C s
188 6.083264 7 C s 217 -5.973049 8 O s
157 4.642870 6 C py 99 4.489826 4 C py
155 3.618695 6 C s 103 -3.356119 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125481D+00
MO Center= -2.9D-02, 2.2D-01, -1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.868514 2 C s 101 -10.653595 4 C s
68 9.937145 3 C s 40 -9.242647 2 C px
14 -8.746055 1 O s 130 7.954367 5 C s
103 5.457595 4 C py 70 -5.404188 3 C py
157 5.378598 6 C py 72 -5.232861 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151349D+00
MO Center= 9.7D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.034638 4 C dxz 158 1.015455 6 C pz
142 0.942639 5 C dxz 71 0.892958 3 C pz
144 0.748914 5 C dyz 252 -0.739327 10 H pz
184 -0.681661 7 C s 39 0.651447 2 C s
262 -0.620353 11 H pz 282 -0.578803 13 H pz
Vector 119 Occ=0.000000D+00 E= 1.164854D+00
MO Center= 1.9D-01, 2.4D-01, -3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.902315 4 C s 39 7.992404 2 C s
97 -7.333873 4 C s 186 -7.111917 7 C py
159 -5.527806 6 C s 184 -5.430323 7 C s
41 -4.656555 2 C py 188 4.656668 7 C s
40 3.993529 2 C px 43 -3.931112 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184328D+00
MO Center= 1.1D+00, 6.1D-02, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.778968 5 C pz 158 -1.508919 6 C pz
200 1.166373 7 C dxz 272 -0.992750 12 H pz
55 0.925800 2 C dxz 100 -0.889424 4 C pz
42 0.705407 2 C pz 115 0.706246 4 C dyz
86 0.689677 3 C dyz 84 0.681944 3 C dxz
Vector 121 Occ=0.000000D+00 E= 1.202093D+00
MO Center= 8.5D-01, 1.1D+00, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.191536 4 C pz 71 -1.739080 3 C pz
129 -1.458359 5 C pz 171 0.986619 6 C dxz
262 -0.908642 11 H pz 144 -0.816529 5 C dyz
57 0.781965 2 C dyz 104 -0.760081 4 C pz
42 0.731259 2 C pz 75 0.700334 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226330D+00
MO Center= -4.2D-01, 2.1D-01, 1.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.489628 7 C s 184 8.388495 7 C s
130 -7.846546 5 C s 14 -6.545897 1 O s
44 -5.917755 2 C px 126 5.864459 5 C s
186 5.235786 7 C py 189 5.165615 7 C px
10 4.879424 1 O s 72 -4.903199 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241401D+00
MO Center= -1.7D+00, -2.9D-01, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.714867 4 C s 155 10.294986 6 C s
43 -9.931812 2 C s 72 -9.765749 3 C s
126 -7.958140 5 C s 188 7.687350 7 C s
68 -7.521910 3 C s 159 7.338010 6 C s
14 7.038699 1 O s 132 6.166334 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245389D+00
MO Center= 1.9D-01, -5.7D-02, -5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.799296 4 C s 155 1.520849 6 C s
68 -1.362356 3 C s 46 1.275850 2 C pz
126 -1.227416 5 C s 188 1.172168 7 C s
43 -1.137167 2 C s 57 -1.100456 2 C dyz
187 -1.096713 7 C pz 202 -1.058888 7 C dyz
Vector 125 Occ=0.000000D+00 E= 1.268682D+00
MO Center= 9.9D-01, 5.1D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.958145 3 C s 97 -8.963628 4 C s
43 7.699339 2 C s 130 7.122590 5 C s
188 -5.609258 7 C s 186 -4.299540 7 C py
98 4.025102 4 C px 41 -3.901642 2 C py
128 3.893030 5 C py 184 -3.874776 7 C s
Vector 126 Occ=0.000000D+00 E= 1.272916D+00
MO Center= -1.8D+00, -2.9D-02, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.993395 6 C s 126 -3.640804 5 C s
39 3.561255 2 C s 184 -3.483830 7 C s
68 -3.064198 3 C s 97 3.017319 4 C s
13 1.985215 1 O pz 186 -1.817231 7 C py
40 1.658691 2 C px 127 1.575868 5 C px
Vector 127 Occ=0.000000D+00 E= 1.279120D+00
MO Center= -1.3D-01, -8.3D-01, -9.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.805077 3 C s 126 28.958348 5 C s
155 -28.902424 6 C s 97 -28.647079 4 C s
39 -28.097007 2 C s 184 22.121201 7 C s
40 -13.693839 2 C px 127 -13.719701 5 C px
70 -12.526789 3 C py 99 12.137282 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295269D+00
MO Center= -7.1D-02, -6.5D-02, -9.3D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.644482 7 C s 39 14.493056 2 C s
188 12.615387 7 C s 43 -12.512600 2 C s
155 11.270341 6 C s 101 10.576092 4 C s
130 -10.292399 5 C s 97 10.093273 4 C s
126 -9.502550 5 C s 68 -9.179774 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310437D+00
MO Center= 5.2D-01, 1.6D-01, -6.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.555402 5 C s 184 21.409594 7 C s
97 -20.329158 4 C s 155 -20.413554 6 C s
68 16.907322 3 C s 39 -16.548659 2 C s
99 10.446360 4 C py 127 -10.348475 5 C px
157 -10.187057 6 C py 101 -8.165169 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346812D+00
MO Center= -6.1D-01, 3.4D-01, 3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.113193 3 C s 188 10.557015 7 C s
39 -8.048641 2 C s 97 -6.833175 4 C s
160 6.799797 6 C px 132 6.417474 5 C py
72 -6.189012 3 C s 155 -6.013659 6 C s
10 5.778372 1 O s 70 -5.803394 3 C py
Vector 131 Occ=0.000000D+00 E= 1.349922D+00
MO Center= -3.8D-01, 5.0D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.401786 3 C s 155 -9.645380 6 C s
40 -6.926251 2 C px 184 5.778565 7 C s
70 -5.550137 3 C py 185 5.133539 7 C px
44 -4.527417 2 C px 64 -4.453593 3 C s
10 -4.375906 1 O s 14 -4.339663 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357013D+00
MO Center= -7.6D-01, -1.7D+00, 5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.074989 7 C pz 46 -2.420447 2 C pz
216 2.096760 8 O pz 220 -1.826219 8 O pz
162 -1.379008 6 C pz 202 1.199614 7 C dyz
75 1.048062 3 C pz 55 -0.962002 2 C dxz
17 0.808269 1 O pz 200 0.779463 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378541D+00
MO Center= 7.0D-02, 4.7D-01, -2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.027882 4 C s 184 -11.105182 7 C s
43 10.067188 2 C s 101 -8.704849 4 C s
10 7.453279 1 O s 39 -7.415489 2 C s
69 -6.348554 3 C px 40 5.645530 2 C px
155 -4.906591 6 C s 132 4.249293 5 C py
Vector 134 Occ=0.000000D+00 E= 1.385682D+00
MO Center= 5.2D-01, 2.4D-01, -7.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.325302 2 C s 126 16.370250 5 C s
159 -12.920988 6 C s 39 -9.201661 2 C s
160 4.864483 6 C px 189 4.719046 7 C px
99 4.385645 4 C py 127 -4.370363 5 C px
130 -4.098718 5 C s 97 -4.056405 4 C s
Vector 135 Occ=0.000000D+00 E= 1.402958D+00
MO Center= 5.4D-01, 8.0D-02, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.620334 4 C dxz 173 1.440138 6 C dyz
200 1.425280 7 C dxz 171 1.339708 6 C dxz
84 1.231286 3 C dxz 115 -0.929988 4 C dyz
71 0.797462 3 C pz 187 0.652922 7 C pz
129 -0.584637 5 C pz 86 0.532334 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415711D+00
MO Center= 2.1D-01, 1.7D-01, -5.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.894339 5 C dyz 57 1.781399 2 C dyz
84 1.682718 3 C dxz 158 0.853615 6 C pz
130 -0.846840 5 C s 43 -0.835794 2 C s
159 0.834026 6 C s 173 0.789662 6 C dyz
115 0.784529 4 C dyz 171 0.685595 6 C dxz
Vector 137 Occ=0.000000D+00 E= 1.427345D+00
MO Center= 2.9D-01, -7.5D-03, -1.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.765042 4 C s 130 8.541803 5 C s
159 -7.996806 6 C s 97 -7.034955 4 C s
126 -6.820137 5 C s 155 5.319121 6 C s
39 4.680673 2 C s 184 -4.458261 7 C s
40 4.394263 2 C px 73 -4.404860 3 C px
Vector 138 Occ=0.000000D+00 E= 1.434945D+00
MO Center= -5.5D-01, -1.6D+00, 4.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.039031 6 C s 43 22.352188 2 C s
189 12.529251 7 C px 160 6.050640 6 C px
190 -5.645752 7 C py 39 -5.531336 2 C s
45 -5.546774 2 C py 97 -5.098013 4 C s
126 3.585995 5 C s 72 -3.311355 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440841D+00
MO Center= 1.0D+00, -4.9D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.877609 2 C s 126 -15.705856 5 C s
155 13.989292 6 C s 97 12.802253 4 C s
72 -10.846604 3 C s 159 -10.751052 6 C s
130 9.350644 5 C s 68 -6.951445 3 C s
160 6.941590 6 C px 156 -6.829587 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455835D+00
MO Center= 2.7D-01, 1.0D-01, -4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.650948 5 C dxz 202 1.360375 7 C dyz
42 -1.290805 2 C pz 187 1.249640 7 C pz
191 -1.139235 7 C pz 55 -1.120585 2 C dxz
46 1.083515 2 C pz 57 1.025710 2 C dyz
86 -0.895264 3 C dyz 115 -0.841010 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478439D+00
MO Center= 7.7D-01, 7.9D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.012510 4 C s 68 -10.979283 3 C s
39 10.068772 2 C s 184 -8.947233 7 C s
43 6.259849 2 C s 40 6.090879 2 C px
186 -5.266539 7 C py 101 -4.634657 4 C s
69 -3.740600 3 C px 72 3.614128 3 C s
Vector 142 Occ=0.000000D+00 E= 1.498027D+00
MO Center= 9.2D-01, 3.7D-01, -9.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.920044 5 C s 68 17.524165 3 C s
188 17.072588 7 C s 155 -16.903598 6 C s
97 -16.520738 4 C s 98 13.350212 4 C px
72 -13.050526 3 C s 43 -12.470660 2 C s
128 -12.481464 5 C py 69 12.128050 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501274D+00
MO Center= 7.1D-01, 1.0D+00, -8.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.216760 7 C s 97 -14.153652 4 C s
69 9.596623 3 C px 155 -9.636728 6 C s
41 9.210125 2 C py 43 -8.771843 2 C s
186 7.601639 7 C py 72 -5.671385 3 C s
98 5.504646 4 C px 126 5.432906 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511661D+00
MO Center= 6.9D-01, 4.1D-01, -8.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.864249 3 C dyz 171 1.555670 6 C dxz
115 -1.332533 4 C dyz 173 -1.325396 6 C dyz
113 -1.146871 4 C dxz 97 -0.914001 4 C s
84 -0.883482 3 C dxz 188 0.862608 7 C s
43 -0.805810 2 C s 202 0.803646 7 C dyz
Vector 145 Occ=0.000000D+00 E= 1.518808D+00
MO Center= 8.6D-01, -3.3D-01, -9.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.835584 7 C s 155 -15.261270 6 C s
126 14.728342 5 C s 39 -12.095821 2 C s
186 10.804981 7 C py 159 9.028134 6 C s
188 -8.036553 7 C s 68 -7.060211 3 C s
157 -6.841582 6 C py 41 6.560811 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538354D+00
MO Center= 8.8D-01, 5.4D-01, -9.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.050495 3 C s 97 -19.634284 4 C s
126 17.370029 5 C s 39 -12.684682 2 C s
99 10.388958 4 C py 40 -8.888766 2 C px
70 -8.733133 3 C py 213 6.562054 8 O s
127 -6.190857 5 C px 128 6.168053 5 C py
Vector 147 Occ=0.000000D+00 E= 1.555327D+00
MO Center= 2.8D-01, 6.3D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.526682 2 C s 39 11.390586 2 C s
155 -11.320403 6 C s 159 -9.726630 6 C s
101 -5.859999 4 C s 74 5.721483 3 C py
185 5.459908 7 C px 131 -5.333823 5 C px
189 5.347486 7 C px 102 5.113727 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578936D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.181753 7 C s 39 13.942967 2 C s
68 -10.298399 3 C s 160 9.538548 6 C px
130 -7.938998 5 C s 72 -7.263237 3 C s
10 6.651275 1 O s 40 6.410049 2 C px
126 6.254404 5 C s 132 6.275263 5 C py
Vector 149 Occ=0.000000D+00 E= 1.604432D+00
MO Center= -8.4D-01, 7.2D-01, 5.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.297769 6 C s 186 -9.380986 7 C py
41 -8.495468 2 C py 130 -8.061311 5 C s
184 -7.522268 7 C s 72 6.645304 3 C s
73 6.597596 3 C px 97 -6.091537 4 C s
128 5.737005 5 C py 213 -5.725740 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611723D+00
MO Center= 8.2D-01, 1.8D-02, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.413906 2 C s 186 -12.410415 7 C py
40 11.771208 2 C px 68 -9.734797 3 C s
213 -8.955202 8 O s 184 -8.168966 7 C s
126 7.692074 5 C s 10 7.041078 1 O s
43 -6.677106 2 C s 188 -5.217567 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637743D+00
MO Center= 4.2D-01, 2.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.360604 2 C s 68 -17.385556 3 C s
184 -16.563366 7 C s 43 -10.768604 2 C s
97 10.131291 4 C s 130 -9.924435 5 C s
155 9.857461 6 C s 188 9.152027 7 C s
131 6.982469 5 C px 41 -5.730544 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647110D+00
MO Center= 3.8D-01, 6.9D-02, -4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.762439 5 C dyz 113 -2.225348 4 C dxz
84 -1.792162 3 C dxz 171 1.685732 6 C dxz
57 -1.615772 2 C dyz 86 -1.599228 3 C dyz
39 -1.545366 2 C s 115 1.442032 4 C dyz
188 -1.340405 7 C s 173 1.294751 6 C dyz
Vector 153 Occ=0.000000D+00 E= 1.651640D+00
MO Center= 1.5D-02, 3.9D-01, -3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.069904 2 C s 188 15.302915 7 C s
184 -14.862987 7 C s 155 14.112054 6 C s
185 -13.687860 7 C px 130 -12.934098 5 C s
156 -10.764784 6 C px 101 9.200010 4 C s
70 8.727806 3 C py 41 8.299076 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668167D+00
MO Center= 3.4D-01, 6.8D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.869905 6 C s 101 -12.445625 4 C s
155 -11.896757 6 C s 68 -10.841206 3 C s
97 10.679451 4 C s 72 9.962029 3 C s
73 8.706274 3 C px 184 7.207438 7 C s
45 7.032901 2 C py 102 6.601138 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700418D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.855265 5 C dxz 115 -2.399075 4 C dyz
173 2.041056 6 C dyz 86 1.480055 3 C dyz
113 -1.337779 4 C dxz 133 1.280110 5 C pz
104 -1.244132 4 C pz 84 -1.201841 3 C dxz
162 -1.202826 6 C pz 191 1.205943 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.714857D+00
MO Center= 9.2D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.733393 2 C s 130 18.671523 5 C s
188 -12.764456 7 C s 97 9.591585 4 C s
159 -8.999409 6 C s 155 8.743539 6 C s
131 -7.907624 5 C px 101 -7.660570 4 C s
126 -7.540248 5 C s 72 -6.517552 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734085D+00
MO Center= 2.3D-01, -1.7D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.037427 7 C s 155 29.674155 6 C s
68 -28.315218 3 C s 39 26.846894 2 C s
126 -26.057568 5 C s 97 21.643683 4 C s
185 -12.164369 7 C px 40 11.095537 2 C px
213 -10.644073 8 O s 101 -10.285209 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817479D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.758292 6 C s 72 6.031417 3 C s
160 -5.011295 6 C px 43 -4.958786 2 C s
73 4.738631 3 C px 45 4.332888 2 C py
131 4.327828 5 C px 130 -4.143478 5 C s
101 -3.398368 4 C s 126 3.302215 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848094D+00
MO Center= -8.0D-02, -1.8D-01, -1.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.268999 2 C s 184 -14.805834 7 C s
126 -10.822867 5 C s 97 10.764141 4 C s
68 -10.690500 3 C s 186 -10.392619 7 C py
188 -8.669271 7 C s 155 8.373212 6 C s
40 7.976730 2 C px 157 7.207421 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899787D+00
MO Center= -3.1D-02, -7.8D-01, -1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.876402 2 C s 68 -10.942189 3 C s
155 9.669055 6 C s 184 -6.425979 7 C s
186 -6.090836 7 C py 126 -5.919382 5 C s
213 -5.838450 8 O s 101 5.618320 4 C s
40 5.551483 2 C px 97 5.442268 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939073D+00
MO Center= -1.3D+00, -6.8D-01, 9.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.394180 1 O dyz 200 -1.186677 7 C dxz
229 1.080748 8 O dxz 171 -0.997286 6 C dxz
159 -0.615851 6 C s 242 -0.616928 9 H pz
144 -0.595620 5 C dyz 202 0.543052 7 C dyz
13 0.512797 1 O pz 42 -0.500793 2 C pz
Vector 162 Occ=0.000000D+00 E= 1.945133D+00
MO Center= 4.3D-01, -4.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.361757 6 C s 155 -5.760881 6 C s
43 -4.474828 2 C s 68 4.388619 3 C s
126 3.824870 5 C s 39 -3.593511 2 C s
73 3.134958 3 C px 172 3.065705 6 C dyy
97 -2.637915 4 C s 157 -2.596640 6 C py
Vector 163 Occ=0.000000D+00 E= 2.031069D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.717514 7 C s 68 -4.829528 3 C s
132 3.911926 5 C py 160 3.894098 6 C px
72 -3.797537 3 C s 130 -3.798030 5 C s
56 3.682833 2 C dyy 97 3.488457 4 C s
82 -3.390155 3 C dxx 161 3.012720 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075795D+00
MO Center= -1.3D+00, -2.8D-01, 1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.727828 2 C dxz 26 1.678914 1 O dxz
231 1.023371 8 O dyz 84 -0.788835 3 C dxz
13 0.750301 1 O pz 86 0.750574 3 C dyz
200 0.555935 7 C dxz 113 -0.457518 4 C dxz
216 0.402877 8 O pz 171 0.367912 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.092921D+00
MO Center= 9.5D-01, 7.2D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.441924 6 C s 39 4.898161 2 C s
98 -4.767698 4 C px 186 -4.752848 7 C py
68 -4.709743 3 C s 128 4.602019 5 C py
184 -4.534750 7 C s 69 -4.344289 3 C px
141 4.109908 5 C dxy 112 -3.730633 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104292D+00
MO Center= -9.7D-01, -2.9D-01, 8.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.393573 2 C dyz 200 -1.944535 7 C dxz
171 -1.425887 6 C dxz 28 -1.391202 1 O dyz
84 1.388948 3 C dxz 144 -1.373159 5 C dyz
86 1.210426 3 C dyz 202 1.111743 7 C dyz
113 1.083031 4 C dxz 173 -0.903912 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151129D+00
MO Center= 9.8D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.930035 4 C s 68 -6.429822 3 C s
112 -5.725999 4 C dxy 83 -5.402202 3 C dxy
126 -3.945773 5 C s 141 -3.726919 5 C dxy
69 -3.485145 3 C px 159 -3.062442 6 C s
39 3.000494 2 C s 40 2.630395 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164570D+00
MO Center= 1.5D+00, 9.3D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.400989 5 C s 155 -8.663485 6 C s
97 -8.054848 4 C s 143 5.451238 5 C dyy
68 5.289733 3 C s 130 5.170742 5 C s
157 -5.045649 6 C py 39 -4.595720 2 C s
127 -4.384550 5 C px 99 4.226779 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257888D+00
MO Center= -1.5D-01, -3.9D-01, -4.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.963131 4 C s 43 -9.414207 2 C s
155 8.976336 6 C s 68 -8.575953 3 C s
40 7.623352 2 C px 126 -7.657473 5 C s
97 6.842251 4 C s 188 6.575951 7 C s
186 -5.612766 7 C py 39 5.285958 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366628D+00
MO Center= 2.7D-01, 5.1D-01, -7.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.635737 11 H s 114 -8.457679 4 C dyy
112 -7.387064 4 C dxy 244 -7.276876 10 H s
93 -6.932901 4 C s 97 6.633339 4 C s
83 -6.338851 3 C dxy 85 5.658271 3 C dyy
68 -5.169639 3 C s 64 5.009498 3 C s
Vector 171 Occ=0.000000D+00 E= 2.375169D+00
MO Center= -6.1D-01, -1.0D+00, 7.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.509986 7 C dyz 254 -2.008623 11 H s
55 -1.990416 2 C dxz 114 1.792976 4 C dyy
231 1.604910 8 O dyz 112 1.538833 4 C dxy
93 1.481782 4 C s 244 1.400417 10 H s
97 -1.267371 4 C s 140 -1.227068 5 C dxx
Vector 172 Occ=0.000000D+00 E= 2.388634D+00
MO Center= -4.0D-01, 1.3D-01, 1.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.819216 5 C dxx 264 -7.659625 12 H s
122 7.005027 5 C s 130 6.949688 5 C s
172 -5.987141 6 C dyy 126 -5.205960 5 C s
114 -5.132922 4 C dyy 274 5.022905 13 H s
151 -4.939634 6 C s 254 4.896758 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506815D+00
MO Center= -9.8D-01, 1.6D-01, 6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.201674 4 C s 140 9.654968 5 C dxx
10 9.579560 1 O s 43 9.166478 2 C s
264 -8.668820 12 H s 126 -7.895930 5 C s
97 7.565001 4 C s 155 7.226006 6 C s
234 -7.215523 9 H s 274 7.195751 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545782D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.299229 1 O s 130 4.091401 5 C s
126 3.806916 5 C s 72 -3.613415 3 C s
53 -3.300315 2 C dxx 11 3.248498 1 O px
39 -3.205202 2 C s 159 2.807976 6 C s
103 2.686751 4 C py 140 -2.669604 5 C dxx
Vector 175 Occ=0.000000D+00 E= 2.634089D+00
MO Center= -7.8D-01, 4.4D-01, 4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.406152 3 C dxy 68 11.034947 3 C s
130 -10.612371 5 C s 97 -10.179709 4 C s
39 -10.019605 2 C s 126 9.837775 5 C s
244 9.778602 10 H s 112 9.067692 4 C dxy
254 -8.352754 11 H s 155 -8.071248 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701416D+00
MO Center= -5.9D-01, -8.9D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.106781 6 C dxy 10 -7.528658 1 O s
274 7.306363 13 H s 199 6.685783 7 C dxy
126 -6.133677 5 C s 264 -5.838475 12 H s
140 5.747405 5 C dxx 155 5.197797 6 C s
172 -4.103032 6 C dyy 188 3.893354 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797667D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628589 3 C pz 38 0.609638 2 C pz
125 0.597832 5 C pz 96 0.583407 4 C pz
63 -0.568894 3 C pz 183 0.567219 7 C pz
121 -0.552858 5 C pz 92 -0.536064 4 C pz
34 -0.531207 2 C pz 154 0.486627 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813468D+00
MO Center= -9.0D-01, -1.1D+00, 6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.602357 6 C s 43 7.494147 2 C s
188 -6.983566 7 C s 159 -5.710709 6 C s
199 5.158800 7 C dxy 213 -4.921054 8 O s
126 -4.764448 5 C s 68 -4.467859 3 C s
170 4.434737 6 C dxy 40 3.887691 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835575D+00
MO Center= -8.1D-01, -1.4D+00, 6.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.409901 8 O s 186 6.466602 7 C py
39 -5.319256 2 C s 10 -5.238706 1 O s
215 4.685708 8 O py 180 -4.355749 7 C s
201 -4.272776 7 C dyy 40 -4.175420 2 C px
185 3.886493 7 C px 72 3.637501 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946143D+00
MO Center= -1.5D+00, 8.9D-02, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.362875 6 C s 101 6.291772 4 C s
188 6.092147 7 C s 189 4.496220 7 C px
68 3.310857 3 C s 54 -3.022277 2 C dxy
44 -2.764184 2 C px 201 -2.736685 7 C dyy
130 -2.640645 5 C s 213 2.630992 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973927D+00
MO Center= 1.1D+00, 7.1D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.254882 5 C pz 67 -1.076928 3 C pz
121 -0.932808 5 C pz 63 0.795144 3 C pz
113 -0.557692 4 C dxz 154 0.415324 6 C pz
57 0.410230 2 C dyz 200 -0.369188 7 C dxz
173 -0.365534 6 C dyz 129 -0.348928 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990417D+00
MO Center= 1.1D+00, 7.8D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.343161 4 C pz 92 -0.986678 4 C pz
154 -0.911175 6 C pz 144 -0.707679 5 C dyz
150 0.674226 6 C pz 84 -0.542050 3 C dxz
38 -0.463494 2 C pz 184 0.457483 7 C s
130 0.446749 5 C s 68 0.417577 3 C s
Vector 183 Occ=0.000000D+00 E= 2.991576D+00
MO Center= 1.3D+00, 9.5D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.026116 5 C s 254 3.235705 11 H s
264 3.012274 12 H s 213 -2.855448 8 O s
101 2.751303 4 C s 184 2.751706 7 C s
244 2.507331 10 H s 40 -2.350857 2 C px
10 -2.293385 1 O s 274 1.939898 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013868D+00
MO Center= 5.7D-02, 2.1D-03, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.260113 2 C pz 154 -0.975887 6 C pz
34 -0.895711 2 C pz 150 0.728007 6 C pz
67 -0.533552 3 C pz 200 0.448728 7 C dxz
84 0.442942 3 C dxz 183 0.417219 7 C pz
86 0.406826 3 C dyz 63 0.390025 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066606D+00
MO Center= -1.2D-01, -4.3D-01, -6.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.479508 7 C pz 179 -1.012006 7 C pz
231 -0.653011 8 O dyz 67 -0.647356 3 C pz
57 0.640138 2 C dyz 187 -0.642259 7 C pz
200 -0.596355 7 C dxz 38 -0.586000 2 C pz
125 -0.486726 5 C pz 42 0.475301 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135598D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.924131 2 C s 186 -3.910897 7 C py
264 3.714867 12 H s 184 -3.477937 7 C s
244 -3.311570 10 H s 127 -3.109714 5 C px
130 2.910369 5 C s 274 2.896746 13 H s
254 -2.845629 11 H s 40 2.627872 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163847D+00
MO Center= 2.6D-01, 2.3D-01, -4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.708588 2 C s 159 -6.763814 6 C s
189 4.299116 7 C px 160 3.568271 6 C px
155 2.883122 6 C s 190 -2.602854 7 C py
101 -2.262192 4 C s 186 -1.954647 7 C py
45 -1.884345 2 C py 274 1.831578 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201190D+00
MO Center= 1.1D+00, 5.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.904316 6 C s 68 5.661625 3 C s
70 -3.819770 3 C py 244 3.793370 10 H s
274 3.701527 13 H s 157 3.608950 6 C py
39 -3.129802 2 C s 126 -2.926472 5 C s
127 2.934528 5 C px 254 -2.713213 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254140D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.831220 5 C dyz 51 0.787431 2 C dyz
78 -0.694794 3 C dxz 107 0.681226 4 C dxz
165 -0.618711 6 C dxz 194 0.616240 7 C dxz
57 -0.514376 2 C dyz 80 -0.509484 3 C dyz
144 -0.467319 5 C dyz 109 -0.450300 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266739D+00
MO Center= 6.5D-01, 3.6D-01, -7.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760769 5 C dxz 183 0.724801 7 C pz
109 0.659641 4 C dyz 49 -0.609569 2 C dxz
167 -0.609515 6 C dyz 80 0.581221 3 C dyz
84 0.492095 3 C dxz 142 -0.472119 5 C dxz
179 -0.465988 7 C pz 107 0.457944 4 C dxz
Vector 191 Occ=0.000000D+00 E= 3.298093D+00
MO Center= 6.6D-01, 3.5D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928452 5 C pz 154 0.885798 6 C pz
67 -0.876965 3 C pz 38 0.872438 2 C pz
96 0.851348 4 C pz 115 -0.792381 4 C dyz
202 -0.761741 7 C dyz 173 0.741735 6 C dyz
55 0.708067 2 C dxz 142 0.707220 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328422D+00
MO Center= -4.2D-01, 5.3D-02, 1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.013625 1 O s 43 5.594369 2 C s
159 -4.863230 6 C s 213 4.103985 8 O s
14 -3.027459 1 O s 68 -2.567613 3 C s
189 1.921840 7 C px 27 -1.760067 1 O dyy
45 -1.732674 2 C py 29 -1.649850 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.407983D+00
MO Center= 4.8D-01, 2.5D-01, -6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.448667 4 C s 10 2.354524 1 O s
159 -2.356664 6 C s 43 1.953815 2 C s
155 -1.666105 6 C s 184 -1.525211 7 C s
101 1.509555 4 C s 213 1.456386 8 O s
72 1.215979 3 C s 132 -1.114532 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424634D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.770160 8 O s 10 4.601036 1 O s
43 4.289353 2 C s 126 3.651639 5 C s
159 -2.539597 6 C s 157 -2.219967 6 C py
14 -2.181257 1 O s 186 2.117174 7 C py
39 -1.913164 2 C s 189 1.874358 7 C px
Vector 195 Occ=0.000000D+00 E= 3.478859D+00
MO Center= 7.2D-01, 2.6D-01, -7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.945125 2 C s 68 -4.890734 3 C s
184 3.312679 7 C s 70 2.403168 3 C py
101 -2.127089 4 C s 160 2.094103 6 C px
213 2.097445 8 O s 97 2.051493 4 C s
131 -1.780239 5 C px 159 -1.734333 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482437D+00
MO Center= 8.0D-01, 4.7D-01, -9.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.216090 7 C s 43 1.183958 2 C s
68 -1.187956 3 C s 213 0.899945 8 O s
167 -0.873813 6 C dyz 78 0.769114 3 C dxz
113 0.704730 4 C dxz 136 0.708137 5 C dxz
142 -0.671421 5 C dxz 70 0.632265 3 C py
Vector 197 Occ=0.000000D+00 E= 3.489476D+00
MO Center= -6.7D-02, -4.6D-01, -1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.302374 8 O s 155 10.774370 6 C s
39 8.951204 2 C s 68 -8.815828 3 C s
126 -8.304803 5 C s 188 -7.751898 7 C s
43 7.612113 2 C s 184 -6.834602 7 C s
186 -6.829644 7 C py 40 5.277456 2 C px
Vector 198 Occ=0.000000D+00 E= 3.492086D+00
MO Center= 6.2D-01, 4.5D-01, -7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.918532 8 O s 155 3.786006 6 C s
39 3.305095 2 C s 68 -3.168982 3 C s
126 -3.122650 5 C s 188 -2.777273 7 C s
43 2.744111 2 C s 186 -2.343176 7 C py
184 -2.184611 7 C s 40 1.771892 2 C px
Vector 199 Occ=0.000000D+00 E= 3.504166D+00
MO Center= 3.3D-01, 2.6D-01, -4.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.492332 1 O s 43 7.334628 2 C s
97 6.856254 4 C s 184 -6.505259 7 C s
68 -5.507263 3 C s 40 5.013601 2 C px
155 4.667590 6 C s 213 -4.688122 8 O s
159 -4.317726 6 C s 69 -3.558716 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535137D+00
MO Center= 3.4D-01, -1.5D-01, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.955776 6 C dxz 196 -0.850157 7 C dyz
51 0.802179 2 C dyz 57 -0.794053 2 C dyz
171 -0.711696 6 C dxz 202 0.615547 7 C dyz
194 -0.609567 7 C dxz 187 -0.580279 7 C pz
80 -0.546866 3 C dyz 138 -0.520387 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562866D+00
MO Center= 6.1D-01, 6.5D-01, -7.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.631378 2 C s 213 -5.383811 8 O s
40 4.582445 2 C px 186 -4.594682 7 C py
126 -4.356778 5 C s 43 4.319810 2 C s
184 -4.312535 7 C s 10 3.965241 1 O s
70 3.444230 3 C py 68 -2.937901 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566957D+00
MO Center= 5.2D-01, 4.1D-01, -6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.686179 4 C s 39 -4.931176 2 C s
97 -4.482646 4 C s 126 4.379790 5 C s
10 -3.725366 1 O s 159 -3.464094 6 C s
43 -2.703882 2 C s 155 2.681510 6 C s
14 2.388257 1 O s 132 -2.228250 5 C py
Vector 203 Occ=0.000000D+00 E= 3.575361D+00
MO Center= 3.5D-01, 3.3D-01, -4.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.330778 3 C s 103 2.600217 4 C py
130 2.474397 5 C s 39 -2.253871 2 C s
70 -2.019879 3 C py 101 -1.870497 4 C s
159 1.877577 6 C s 99 1.826386 4 C py
41 -1.695722 2 C py 184 -1.684119 7 C s
Vector 204 Occ=0.000000D+00 E= 3.576448D+00
MO Center= 5.1D-01, 5.5D-01, -7.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.740556 3 C s 103 3.418137 4 C py
130 3.021461 5 C s 70 -2.679010 3 C py
159 2.561329 6 C s 184 -2.547051 7 C s
39 -2.512142 2 C s 99 2.439607 4 C py
101 -2.401171 4 C s 41 -2.305889 2 C py
Vector 205 Occ=0.000000D+00 E= 3.589931D+00
MO Center= 1.1D+00, -8.4D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.590004 2 C s 155 -5.605497 6 C s
159 -5.492330 6 C s 160 4.459543 6 C px
130 4.426077 5 C s 72 -4.094470 3 C s
126 3.941716 5 C s 131 -3.766162 5 C px
213 3.680805 8 O s 157 -3.637054 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675638D+00
MO Center= 4.9D-01, 2.9D-01, -6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.654974 3 C s 213 -4.400825 8 O s
186 -4.162774 7 C py 68 -4.082843 3 C s
40 3.905031 2 C px 188 -3.559168 7 C s
132 -3.424517 5 C py 39 3.280916 2 C s
126 -2.840335 5 C s 102 2.794490 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682592D+00
MO Center= 6.5D-01, 1.6D-01, -7.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.529924 6 C s 43 -5.008128 2 C s
40 -3.077530 2 C px 130 -2.821607 5 C s
45 2.585791 2 C py 101 -2.569179 4 C s
127 2.318149 5 C px 189 -2.003817 7 C px
73 1.875743 3 C px 44 -1.845176 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710639D+00
MO Center= 2.1D-01, 3.4D-01, -3.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.325457 7 C dyz 196 1.252184 7 C dyz
107 -0.950024 4 C dxz 113 0.947907 4 C dxz
57 -0.686786 2 C dyz 51 0.598247 2 C dyz
71 0.566901 3 C pz 100 -0.551146 4 C pz
115 0.526117 4 C dyz 78 -0.500343 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724675D+00
MO Center= 6.5D-01, -9.9D-02, -7.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.311297 7 C dxz 194 1.200789 7 C dxz
171 -0.790251 6 C dxz 138 -0.774442 5 C dyz
115 0.726644 4 C dyz 109 -0.718740 4 C dyz
158 0.679823 6 C pz 144 0.673674 5 C dyz
165 0.666607 6 C dxz 86 -0.622684 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740172D+00
MO Center= 8.1D-01, 3.6D-01, -9.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.199248 2 C dxz 49 -0.990943 2 C dxz
142 -0.974793 5 C dxz 173 -0.948275 6 C dyz
129 0.846737 5 C pz 167 0.849782 6 C dyz
136 0.845046 5 C dxz 115 0.696578 4 C dyz
109 -0.645887 4 C dyz 84 -0.613081 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746336D+00
MO Center= -2.7D-01, -1.8D-01, 6.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.761810 7 C s 97 8.202699 4 C s
126 -5.929211 5 C s 101 -5.787528 4 C s
155 5.815108 6 C s 68 -5.164823 3 C s
274 4.460635 13 H s 130 -4.434771 5 C s
72 4.394657 3 C s 159 4.227316 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757799D+00
MO Center= 5.6D-01, 2.3D-01, -7.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.179209 2 C s 68 -3.569855 3 C s
97 3.354372 4 C s 184 -2.790145 7 C s
186 -2.350574 7 C py 264 -2.155185 12 H s
244 -1.970487 10 H s 72 1.833842 3 C s
10 -1.707976 1 O s 159 1.619647 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761895D+00
MO Center= 4.5D-01, 4.3D-01, -5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.959524 6 C dxz 84 -0.910689 3 C dxz
57 -0.904551 2 C dyz 165 0.907331 6 C dxz
51 0.880272 2 C dyz 78 0.873357 3 C dxz
138 0.845316 5 C dyz 144 -0.843182 5 C dyz
80 0.642351 3 C dyz 86 -0.632584 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807355D+00
MO Center= 4.6D-01, 4.7D-01, -5.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.016528 5 C s 97 14.766605 4 C s
155 10.216119 6 C s 68 -8.689077 3 C s
184 -6.442828 7 C s 99 -6.264386 4 C py
127 6.169036 5 C px 39 5.677912 2 C s
157 4.539440 6 C py 69 -4.308476 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863643D+00
MO Center= 5.8D-01, -9.5D-02, -7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.294875 6 C s 184 -6.124214 7 C s
185 -4.234339 7 C px 39 3.640302 2 C s
254 3.416059 11 H s 130 -3.246243 5 C s
156 -3.035440 6 C px 244 -2.948331 10 H s
114 -2.747922 4 C dyy 43 -2.441243 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867800D+00
MO Center= 5.5D-01, 3.0D-01, -6.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.747476 2 C dxz 202 -1.682753 7 C dyz
142 1.659547 5 C dxz 115 -1.463810 4 C dyz
86 1.452197 3 C dyz 173 1.438409 6 C dyz
129 -1.038958 5 C pz 71 -1.033483 3 C pz
100 0.988833 4 C pz 158 0.979776 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884107D+00
MO Center= 7.5D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.220512 3 C s 39 -5.263665 2 C s
97 -4.776411 4 C s 130 4.373733 5 C s
188 -4.061070 7 C s 122 -3.342028 5 C s
98 3.282703 4 C px 156 2.997984 6 C px
41 -2.933295 2 C py 143 -2.647979 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898554D+00
MO Center= -1.5D-01, 6.3D-01, -8.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.271565 5 C dyz 113 -1.074213 4 C dxz
171 1.025324 6 C dxz 84 -0.973412 3 C dxz
200 0.885598 7 C dxz 138 -0.840366 5 C dyz
57 -0.712844 2 C dyz 107 0.704278 4 C dxz
239 0.679488 9 H pz 78 0.670392 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913966D+00
MO Center= 2.7D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.372625 2 C s 68 -10.232058 3 C s
126 -8.719375 5 C s 155 8.522553 6 C s
97 8.465857 4 C s 184 -8.324374 7 C s
70 5.545444 3 C py 40 5.410016 2 C px
127 4.755324 5 C px 264 -4.420351 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925230D+00
MO Center= 4.3D-01, 2.9D-01, -5.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.142922 7 C s 39 4.907687 2 C s
186 -4.336405 7 C py 72 -4.144452 3 C s
132 3.778913 5 C py 160 3.756796 6 C px
54 -3.365505 2 C dxy 112 -3.234090 4 C dxy
102 -2.995571 4 C px 40 2.839046 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968452D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685674 2 C dyz 239 0.989610 9 H pz
200 -0.907918 7 C dxz 51 -0.895054 2 C dyz
144 -0.785272 5 C dyz 84 0.771001 3 C dxz
171 -0.658101 6 C dxz 202 0.644706 7 C dyz
86 0.637837 3 C dyz 242 -0.574366 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026450D+00
MO Center= 6.0D-01, 3.4D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.520560 7 C s 39 16.920943 2 C s
68 -13.154746 3 C s 97 13.080379 4 C s
155 12.956373 6 C s 126 -11.987887 5 C s
112 8.448887 4 C dxy 186 -7.639290 7 C py
40 7.504636 2 C px 170 -6.946568 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059532D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.310179 7 C s 72 4.942778 3 C s
132 -4.315757 5 C py 159 -4.274355 6 C s
54 -3.822425 2 C dxy 102 3.436118 4 C px
141 -3.288613 5 C dxy 43 3.064525 2 C s
185 2.708936 7 C px 128 2.685168 5 C py
Vector 224 Occ=0.000000D+00 E= 4.097192D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.675287 10 H pz 269 0.614626 12 H pz
259 0.600010 11 H pz 252 -0.553284 10 H pz
80 -0.476715 3 C dyz 272 -0.470811 12 H pz
86 0.451912 3 C dyz 262 -0.450932 11 H pz
136 -0.426912 5 C dxz 109 -0.398339 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138486D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.815609 10 H pz 252 -0.726829 10 H pz
269 -0.709813 12 H pz 142 -0.705690 5 C dxz
136 0.682397 5 C dxz 272 0.625292 12 H pz
86 0.614218 3 C dyz 80 -0.576095 3 C dyz
78 0.429209 3 C dxz 84 -0.408725 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163296D+00
MO Center= 1.5D+00, 9.7D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857226 11 H pz 115 0.806584 4 C dyz
262 -0.796122 11 H pz 109 -0.716434 4 C dyz
279 -0.639465 13 H pz 173 0.580812 6 C dyz
167 -0.577447 6 C dyz 282 0.568840 13 H pz
86 -0.399283 3 C dyz 113 0.366352 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182045D+00
MO Center= -6.2D-01, 4.9D-01, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.444580 2 C s 68 6.582193 3 C s
130 6.141878 5 C s 155 -5.461804 6 C s
97 -4.977035 4 C s 126 4.783169 5 C s
39 -4.065350 2 C s 188 -3.666823 7 C s
101 -3.537519 4 C s 159 -3.117021 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189612D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.826881 13 H pz 282 -0.759914 13 H pz
142 -0.660517 5 C dxz 269 -0.648233 12 H pz
272 0.640080 12 H pz 173 -0.587594 6 C dyz
158 0.534202 6 C pz 129 -0.510944 5 C pz
167 0.503958 6 C dyz 136 0.479444 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211928D+00
MO Center= 1.7D-01, 1.8D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.021769 2 C s 126 -11.571735 5 C s
68 -10.611988 3 C s 155 10.350769 6 C s
184 -9.281483 7 C s 97 9.150585 4 C s
159 -5.307900 6 C s 70 4.481809 3 C py
40 4.182132 2 C px 43 4.166301 2 C s
Vector 230 Occ=0.000000D+00 E= 4.250078D+00
MO Center= 3.1D-01, 7.8D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.984903 4 C s 184 -5.212079 7 C s
254 5.087270 11 H s 68 -5.055386 3 C s
93 -4.199101 4 C s 112 -3.908945 4 C dxy
114 -3.867409 4 C dyy 39 3.618122 2 C s
43 3.505223 2 C s 101 -3.145560 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266328D+00
MO Center= 7.0D-01, 4.5D-01, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.643895 4 C s 126 -3.643400 5 C s
264 -3.627652 12 H s 140 3.344924 5 C dxx
254 2.840320 11 H s 244 2.760892 10 H s
114 -2.717176 4 C dyy 274 -2.600837 13 H s
122 2.512470 5 C s 83 2.251223 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286629D+00
MO Center= 6.5D-01, 5.0D-01, -7.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.838236 6 C s 126 8.626195 5 C s
184 7.424779 7 C s 39 -5.407186 2 C s
274 -5.204282 13 H s 97 -5.167681 4 C s
188 4.955682 7 C s 140 -4.592114 5 C dxx
264 4.438187 12 H s 151 4.385841 6 C s
Vector 233 Occ=0.000000D+00 E= 4.326089D+00
MO Center= 3.4D-01, 1.8D-01, -5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.332025 4 C s 68 4.917707 3 C s
184 3.949897 7 C s 170 3.692193 6 C dxy
159 -3.482569 6 C s 101 3.086016 4 C s
126 3.009812 5 C s 39 -2.923740 2 C s
155 -2.927619 6 C s 199 2.561667 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373658D+00
MO Center= 9.1D-01, 7.1D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.062149 4 C s 68 -7.082808 3 C s
43 5.311224 2 C s 101 -5.081362 4 C s
64 4.155244 3 C s 93 -4.012750 4 C s
126 -3.998396 5 C s 155 3.962375 6 C s
184 -3.944521 7 C s 82 3.449738 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406743D+00
MO Center= -2.2D-01, 6.2D-01, -3.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.303452 3 C s 126 7.799005 5 C s
39 -5.612103 2 C s 155 -5.544325 6 C s
97 -5.138370 4 C s 130 -3.574382 5 C s
93 3.117868 4 C s 41 -2.999747 2 C py
122 -2.812273 5 C s 70 -2.447740 3 C py
Vector 236 Occ=0.000000D+00 E= 4.427057D+00
MO Center= 1.5D+00, 9.6D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.333170 4 C s 128 -4.575978 5 C py
126 -4.245867 5 C s 72 -4.053099 3 C s
99 -4.052203 4 C py 143 2.994953 5 C dyy
93 -2.706651 4 C s 111 -2.709413 4 C dxx
102 -2.605556 4 C px 132 2.534661 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433448D+00
MO Center= -8.0D-01, 1.1D+00, 4.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.564873 3 C s 101 -4.512245 4 C s
39 -3.432437 2 C s 40 -3.308698 2 C px
69 2.934531 3 C px 10 -2.697731 1 O s
43 2.594013 2 C s 98 2.540794 4 C px
170 -2.497237 6 C dxy 184 2.242871 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508567D+00
MO Center= 4.7D-01, 4.3D-01, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.498173 2 C s 159 -7.314548 6 C s
155 5.953341 6 C s 188 -5.721192 7 C s
39 -5.368684 2 C s 126 -4.971438 5 C s
130 4.950413 5 C s 41 -4.499575 2 C py
128 4.520922 5 C py 69 -4.418595 3 C px
Vector 239 Occ=0.000000D+00 E= 4.535060D+00
MO Center= 7.6D-01, 6.8D-02, -8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.516268 3 C s 130 -4.699471 5 C s
41 -4.581704 2 C py 128 4.375413 5 C py
274 4.251905 13 H s 83 4.152936 3 C dxy
185 4.108292 7 C px 98 -4.039635 4 C px
73 3.793924 3 C px 69 -3.728106 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580366D+00
MO Center= 4.7D-01, 7.9D-02, -6.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.046391 11 H s 112 -5.236560 4 C dxy
114 -5.151281 4 C dyy 264 -4.288269 12 H s
140 4.180231 5 C dxx 244 -4.031779 10 H s
184 -3.998072 7 C s 83 -3.828498 3 C dxy
85 3.297699 3 C dyy 159 -3.109394 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730525D+00
MO Center= 3.2D-01, 2.4D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.522784 7 C s 39 7.457497 2 C s
56 -7.090826 2 C dyy 122 6.218547 5 C s
93 -6.183735 4 C s 199 -6.037651 7 C dxy
64 5.844173 3 C s 151 -5.556822 6 C s
126 -5.478170 5 C s 68 -5.414923 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839327D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.882335 4 C s 126 2.668458 5 C s
244 2.607181 10 H s 159 2.485837 6 C s
264 -2.361233 12 H s 83 2.155670 3 C dxy
188 -2.163664 7 C s 68 -2.025911 3 C s
160 -2.008421 6 C px 189 -1.927869 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881787D+00
MO Center= 4.1D-01, 7.9D-01, -5.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.643983 3 C s 188 -4.719498 7 C s
155 -4.468243 6 C s 43 4.334147 2 C s
130 4.098823 5 C s 170 3.685265 6 C dxy
83 -3.312008 3 C dxy 40 -2.493938 2 C px
101 -2.465721 4 C s 274 2.217570 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068909D+00
MO Center= 9.3D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.962970 6 C dxy 39 -2.192638 2 C s
274 1.995419 13 H s 264 -1.959574 12 H s
35 1.741118 2 C s 199 1.738418 7 C dxy
130 -1.702381 5 C s 254 -1.680790 11 H s
101 -1.626945 4 C s 85 -1.557273 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187628D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517227 1 O pz 5 -1.221480 1 O pz
13 -1.071518 1 O pz 46 -0.770165 2 C pz
17 0.547891 1 O pz 212 0.387096 8 O pz
75 0.376411 3 C pz 191 0.335978 7 C pz
208 -0.326172 8 O pz 42 0.300982 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.230990D+00
MO Center= 5.0D-01, 5.5D-01, -6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.578799 2 C s 159 -4.987176 6 C s
189 2.071864 7 C px 37 -1.929659 2 C py
54 -1.841568 2 C dxy 66 -1.631127 3 C py
190 -1.402286 7 C py 131 -1.342105 5 C px
199 1.300337 7 C dxy 95 -1.242992 4 C py
Vector 247 Occ=0.000000D+00 E= 5.256437D+00
MO Center= 9.8D-01, 9.9D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.172093 5 C s 73 -1.674988 3 C px
161 -1.651429 6 C py 131 -1.478328 5 C px
65 1.453263 3 C px 83 -1.407417 3 C dxy
94 1.383479 4 C px 74 1.287413 3 C py
112 -1.293659 4 C dxy 159 -1.216927 6 C s
Vector 248 Occ=0.000000D+00 E= 5.314603D+00
MO Center= -8.5D-01, -1.9D+00, 6.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541504 8 O pz 191 -1.346408 7 C pz
208 -1.231262 8 O pz 46 1.083426 2 C pz
216 -1.059486 8 O pz 220 0.708378 8 O pz
162 0.686270 6 C pz 75 -0.550289 3 C pz
9 -0.430574 1 O pz 187 0.413367 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363646D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.137911 2 C s 114 -3.849350 4 C dyy
159 -3.641707 6 C s 140 3.314854 5 C dxx
254 2.935757 11 H s 83 -2.606398 3 C dxy
85 2.493622 3 C dyy 170 2.498566 6 C dxy
264 -2.322314 12 H s 93 -2.247448 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383478D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.025019 5 C dxx 112 3.817286 4 C dxy
264 3.266661 12 H s 254 -2.954227 11 H s
172 2.854518 6 C dyy 43 2.513512 2 C s
159 -2.451075 6 C s 122 -2.144016 5 C s
141 -2.060695 5 C dxy 114 2.042018 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641258D+00
MO Center= -5.0D-01, -1.5D+00, 3.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.865100 7 C s 43 4.089325 2 C s
185 -3.917373 7 C px 189 3.733595 7 C px
159 -3.666423 6 C s 41 3.582766 2 C py
160 3.481032 6 C px 72 -3.385794 3 C s
156 -3.282754 6 C px 155 2.364829 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904520D+00
MO Center= -1.9D+00, 3.1D-01, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.908063 7 C s 186 3.120425 7 C py
40 -2.981704 2 C px 155 -2.754898 6 C s
68 2.683477 3 C s 188 -2.651515 7 C s
39 -2.456867 2 C s 83 -2.391068 3 C dxy
43 2.339013 2 C s 69 2.108111 3 C px
Vector 253 Occ=0.000000D+00 E= 6.270895D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.105493 3 C dxy 72 2.025032 3 C s
188 -1.965427 7 C s 56 -1.861565 2 C dyy
68 -1.855008 3 C s 159 1.827079 6 C s
101 -1.614959 4 C s 7 -1.438615 1 O px
97 1.387973 4 C s 8 1.368689 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535076D+00
MO Center= -7.7D-01, -1.5D+00, 5.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.611204 3 C s 199 -4.514073 7 C dxy
39 4.267122 2 C s 101 4.015395 4 C s
155 3.893715 6 C s 43 -3.722010 2 C s
184 -3.333665 7 C s 40 3.302177 2 C px
170 -2.987459 6 C dxy 126 -2.844465 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037685D+00
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.322723 8 O dxz 22 1.267474 1 O dyz
28 -0.751789 1 O dyz 225 -0.677868 8 O dyz
229 -0.675113 8 O dxz 231 0.341647 8 O dyz
200 0.298781 7 C dxz 242 0.178366 9 H pz
171 0.162696 6 C dxz 13 -0.136669 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069544D+00
MO Center= -1.6D+00, -7.0D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.476566 1 O dyz 223 -0.976051 8 O dxz
28 -0.912130 1 O dyz 225 0.758876 8 O dyz
57 0.562464 2 C dyz 229 0.519292 8 O dxz
20 0.409642 1 O dxz 231 -0.410009 8 O dyz
200 -0.394725 7 C dxz 84 0.303350 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094224D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.853246 1 O dxz 26 -1.186794 1 O dxz
55 -0.567581 2 C dxz 223 0.458278 8 O dxz
22 -0.377577 1 O dyz 225 0.314070 8 O dyz
229 -0.254723 8 O dxz 28 0.250316 1 O dyz
13 -0.241374 1 O pz 86 -0.235114 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143512D+00
MO Center= -7.5D-01, -2.1D+00, 5.8D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.336558 7 C dxy 170 1.881162 6 C dxy
130 1.464240 5 C s 56 1.437522 2 C dyy
68 -1.192052 3 C s 126 -1.171482 5 C s
83 -1.145979 3 C dxy 198 -1.084383 7 C dxx
112 -1.035716 4 C dxy 226 0.947106 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295746D+00
MO Center= -8.6D-01, -1.9D+00, 6.7D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.689455 8 O dyz 231 -1.221576 8 O dyz
223 0.932193 8 O dxz 202 -0.850016 7 C dyz
229 -0.673050 8 O dxz 55 0.550234 2 C dxz
20 -0.539612 1 O dxz 200 -0.493966 7 C dxz
216 -0.476289 8 O pz 26 0.432526 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398448D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.178261 1 O s 184 -1.733365 7 C s
54 1.643906 2 C dxy 12 1.585334 1 O py
188 1.492461 7 C s 234 -1.368424 9 H s
19 -1.347572 1 O dxy 39 -1.330505 2 C s
101 -1.304170 4 C s 25 1.193566 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507745D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.599340 1 O s 40 2.153347 2 C px
35 -2.050452 2 C s 68 -1.947202 3 C s
11 1.803506 1 O px 53 -1.782345 2 C dxx
244 -1.556651 10 H s 130 1.503833 5 C s
85 1.432849 3 C dyy 64 1.393738 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571197D+00
MO Center= -1.2D+00, -1.3D+00, 9.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.561026 6 C s 54 2.492138 2 C dxy
201 1.559223 7 C dyy 43 -1.375391 2 C s
101 -1.317984 4 C s 155 -1.223383 6 C s
198 -1.215278 7 C dxx 25 1.129527 1 O dxy
39 1.134078 2 C s 19 -1.112449 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634910D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.672395 8 O s 184 3.813565 7 C s
155 -3.427125 6 C s 39 -3.240167 2 C s
10 -3.104628 1 O s 186 3.105208 7 C py
43 -2.476901 2 C s 101 2.429143 4 C s
126 2.160307 5 C s 234 2.045208 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721462D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.840582 8 O s 68 6.101448 3 C s
155 -5.713308 6 C s 39 -5.587121 2 C s
184 4.855885 7 C s 40 -4.577367 2 C px
186 4.306333 7 C py 130 -3.995440 5 C s
10 -3.866471 1 O s 188 3.713143 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777784D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.824662 4 C s 64 3.606428 3 C s
122 3.538567 5 C s 39 2.833642 2 C s
97 2.738625 4 C s 151 2.480563 6 C s
126 2.235158 5 C s 155 2.078531 6 C s
101 1.969784 4 C s 35 1.851848 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883155D+00
MO Center= 4.7D-01, 3.6D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.943487 3 C s 39 3.862642 2 C s
151 -3.476285 6 C s 122 -3.299624 5 C s
35 3.231749 2 C s 126 -2.851214 5 C s
68 2.101259 3 C s 155 -1.915892 6 C s
81 -1.705283 3 C dzz 76 -1.690939 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932145D+00
MO Center= 2.8D-01, -2.0D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.661614 7 C s 93 -3.220141 4 C s
39 3.067868 2 C s 184 2.874732 7 C s
151 2.802270 6 C s 35 2.680586 2 C s
155 2.582758 6 C s 101 2.383809 4 C s
188 2.298661 7 C s 195 -2.088469 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090016D+00
MO Center= 5.7D-01, 1.5D-01, -6.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.075395 7 C s 188 -5.443158 7 C s
97 5.144976 4 C s 101 -4.580412 4 C s
39 -3.637615 2 C s 180 3.460113 7 C s
93 3.276942 4 C s 43 3.186738 2 C s
155 -3.115433 6 C s 130 3.006189 5 C s
Vector 269 Occ=0.000000D+00 E= 9.133991D+00
MO Center= 4.9D-01, 3.3D-01, -6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.157475 6 C s 43 -6.025885 2 C s
68 -5.917959 3 C s 130 -5.703768 5 C s
39 5.667820 2 C s 155 -4.767654 6 C s
126 4.472089 5 C s 72 3.678015 3 C s
64 -2.870577 3 C s 45 2.836945 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231386D+00
MO Center= 6.8D-01, 3.3D-01, -7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.847567 4 C s 126 -6.814955 5 C s
68 -6.763484 3 C s 184 -6.722010 7 C s
155 6.449124 6 C s 39 6.357564 2 C s
130 3.090222 5 C s 101 -2.852518 4 C s
188 -2.774025 7 C s 43 2.605523 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791317D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.814516 1 O s 10 5.399348 1 O s
43 3.878553 2 C s 209 3.681831 8 O s
159 -3.042466 6 C s 213 3.051182 8 O s
18 -2.917896 1 O dxx 23 -2.926476 1 O dzz
21 -2.908244 1 O dyy 14 -2.804547 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808500D+01
MO Center= -1.1D+00, -1.6D+00, 8.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.599223 8 O s 209 6.487905 8 O s
39 -4.922341 2 C s 10 -4.442941 1 O s
184 4.285438 7 C s 155 -3.990555 6 C s
68 3.667488 3 C s 6 -3.445728 1 O s
186 3.412755 7 C py 126 3.076656 5 C s
Vector 273 Occ=0.000000D+00 E= 3.479006D+01
MO Center= 7.6D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.169035 2 C s 151 2.986107 6 C s
155 2.976001 6 C s 93 2.923328 4 C s
64 2.682565 3 C s 122 2.683543 5 C s
97 2.664503 4 C s 68 2.527227 3 C s
126 2.520741 5 C s 184 2.372565 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594818D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.589467 4 C s 155 -5.079858 6 C s
151 -4.214964 6 C s 93 3.824983 4 C s
101 -3.738568 4 C s 188 -3.436763 7 C s
147 3.127772 6 C s 89 -2.954019 4 C s
159 2.823148 6 C s 64 2.227257 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599908D+01
MO Center= 2.1D-01, 7.8D-01, -3.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.498461 6 C s 68 6.138906 3 C s
184 -5.591275 7 C s 155 4.538944 6 C s
64 4.372123 3 C s 72 -4.083424 3 C s
101 4.054122 4 C s 60 -3.449461 3 C s
126 -3.351054 5 C s 97 -3.297742 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603558D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.333969 5 C s 43 5.825317 2 C s
130 5.606906 5 C s 184 5.464051 7 C s
122 -4.394978 5 C s 188 -4.146984 7 C s
180 3.672707 7 C s 118 3.441834 5 C s
39 -3.072914 2 C s 176 -2.917843 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613785D+01
MO Center= -1.1D-01, 2.8D-01, -1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.981551 2 C s 130 -6.063226 5 C s
188 5.426905 7 C s 43 -5.370388 2 C s
35 4.417445 2 C s 31 -3.604476 2 C s
155 -3.304867 6 C s 101 3.093335 4 C s
53 -2.871690 2 C dxx 97 -2.866354 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666179D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.169141 2 C s 184 -4.905310 7 C s
68 -4.303840 3 C s 64 -3.175502 3 C s
35 3.132509 2 C s 155 2.935655 6 C s
180 -2.821491 7 C s 151 2.776692 6 C s
97 2.731015 4 C s 122 -2.731556 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725263D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.476248 8 O s 209 3.864741 8 O s
6 3.593291 1 O s 10 3.522986 1 O s
205 -3.252867 8 O s 43 3.205439 2 C s
2 -2.863514 1 O s 159 -2.627453 6 C s
14 -2.307566 1 O s 188 2.143273 7 C s
Vector 280 Occ=0.000000D+00 E= 6.812991D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.276886 8 O s 10 6.236634 1 O s
39 5.597297 2 C s 184 -4.337821 7 C s
43 4.074597 2 C s 68 -4.066552 3 C s
155 4.066177 6 C s 6 3.857545 1 O s
186 -3.381791 7 C py 40 3.345275 2 C px
center of mass
--------------
x = -0.06270227 y = -0.07750535 z = -0.02868846
moments of inertia (a.u.)
------------------
603.095270304446 -100.899945518584 63.952731676192
-100.899945518584 728.658492269946 10.414205527223
63.952731676192 10.414205527223 1320.421990706868
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304478 0.273662 0.273662 -0.242847
1 0 1 0 2.098710 1.024552 1.024552 0.049607
1 0 0 1 -0.003020 0.971393 0.971393 -1.945805
2 2 0 0 -42.722924 -222.137613 -222.137613 401.552302
2 1 1 0 -7.546268 -26.895958 -26.895958 46.245648
2 1 0 1 0.272073 17.879476 17.879476 -35.486880
2 0 2 0 -48.026615 -188.381895 -188.381895 328.737176
2 0 1 1 0.640310 2.740164 2.740164 -4.840018
2 0 0 2 -39.982020 -21.595401 -21.595401 3.208782
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.171153 0.460579 0.325830 -0.000027 -0.000037 -0.000004
2 C -1.549453 0.523915 0.097550 0.000129 -0.000108 -0.000218
3 C -0.271008 2.795908 -0.013321 0.000010 0.000305 -0.000128
4 C 2.372229 2.904611 -0.243891 -0.000143 -0.000116 0.000120
5 C 3.682762 0.624622 -0.364037 0.000081 -0.000148 0.000012
6 C 2.416680 -1.675108 -0.252115 0.000259 0.000254 -0.000121
7 C -0.277546 -1.902143 -0.004243 -0.000189 -0.000014 0.000219
8 O -1.443145 -3.987614 0.112489 -0.000025 -0.000056 0.000087
9 H -4.740340 2.184663 0.362707 -0.000015 0.000041 -0.000011
10 H -1.354533 4.543661 0.086857 -0.000046 -0.000128 0.000091
11 H 3.339238 4.704960 -0.325991 0.000072 0.000052 0.000027
12 H 5.726588 0.638838 -0.548169 -0.000039 0.000037 -0.000023
13 H 3.458604 -3.437060 -0.347413 -0.000068 -0.000084 -0.000050
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.92 |
----------------------------------------
| WALL | 0.00 | 6.96 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -382.25276504 -3.3D-06 0.00016 0.00004 0.00147 0.00447 1095.7
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 1.39300 0.00004
2 Stretch 1 9 0.96098 0.00005
3 Stretch 2 3 1.38080 0.00005
4 Stretch 2 7 1.45055 -0.00006
5 Stretch 3 4 1.40523 0.00000
6 Stretch 3 10 1.08948 -0.00008
7 Stretch 4 5 1.39308 0.00008
8 Stretch 4 11 1.08231 0.00008
9 Stretch 5 6 1.39046 -0.00009
10 Stretch 5 12 1.08595 -0.00004
11 Stretch 6 7 1.43678 0.00016
12 Stretch 6 13 1.08438 0.00004
13 Stretch 7 8 1.26577 0.00007
14 Bend 1 2 3 120.83684 -0.00003
15 Bend 1 2 7 116.36252 -0.00001
16 Bend 2 1 9 106.92250 -0.00000
17 Bend 2 3 4 121.80421 -0.00004
18 Bend 2 3 10 118.63584 -0.00004
19 Bend 2 7 6 112.94327 -0.00003
20 Bend 2 7 8 122.93782 0.00001
21 Bend 3 2 7 122.80026 0.00004
22 Bend 3 4 5 117.64754 0.00003
23 Bend 3 4 11 120.67310 0.00000
24 Bend 4 3 10 119.55975 0.00008
25 Bend 4 5 6 121.07755 -0.00002
26 Bend 4 5 12 119.59696 -0.00001
27 Bend 5 4 11 121.67933 -0.00004
28 Bend 5 6 7 123.72504 0.00001
29 Bend 5 6 13 120.36898 0.00005
30 Bend 6 5 12 119.32549 0.00003
31 Bend 6 7 8 124.11887 0.00002
32 Bend 7 6 13 115.90585 -0.00006
33 Torsion 1 2 3 4 -179.98930 -0.00001
34 Torsion 1 2 3 10 0.17302 0.00002
35 Torsion 1 2 7 6 179.71037 -0.00003
36 Torsion 1 2 7 8 -0.22001 -0.00001
37 Torsion 2 3 4 5 0.12596 0.00003
38 Torsion 2 3 4 11 -179.94361 0.00002
39 Torsion 2 7 6 5 0.46318 0.00006
40 Torsion 2 7 6 13 -179.67323 0.00004
41 Torsion 3 2 1 9 0.42815 0.00002
42 Torsion 3 2 7 6 -0.51393 -0.00006
43 Torsion 3 2 7 8 179.55570 -0.00003
44 Torsion 3 4 5 6 -0.17991 -0.00004
45 Torsion 3 4 5 12 179.81849 -0.00003
46 Torsion 4 3 2 7 0.24476 0.00002
47 Torsion 4 5 6 7 -0.13654 -0.00001
48 Torsion 4 5 6 13 -179.99432 0.00001
49 Torsion 5 4 3 10 179.96219 0.00000
50 Torsion 5 6 7 8 -179.60740 0.00003
51 Torsion 6 5 4 11 179.89041 -0.00002
52 Torsion 7 2 1 9 -179.79142 -0.00001
53 Torsion 7 2 3 10 -179.59292 0.00005
54 Torsion 7 6 5 12 179.86506 -0.00002
55 Torsion 8 7 6 13 0.25619 0.00002
56 Torsion 10 3 4 11 -0.10739 -0.00002
57 Torsion 11 4 5 12 -0.11120 -0.00001
58 Torsion 12 5 6 13 0.00728 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11924E-06
Largest S eigenvalue : 6.78612E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.79D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 278.9
Time prior to 1st pass: 278.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527621633 -7.19D+02 2.14D-04 2.88D-05 280.5
d= 0,ls=0.0,diis 2 -382.2527666654 -4.50D-06 1.98D-05 6.08D-07 282.1
d= 0,ls=0.0,diis 3 -382.2527666215 4.39D-08 2.13D-05 1.39D-06 283.8
d= 0,ls=0.0,diis 4 -382.2527667454 -1.24D-07 6.00D-06 1.05D-07 285.4
Total DFT energy = -382.252766745365
One electron energy = -1198.373937778269
Coulomb energy = 530.869183120775
Exchange-Corr. energy = -51.869563171826
Nuclear repulsion energy = 337.121551083956
Numeric. integr. density = 57.999997114568
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899668D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463273 1 O s
10 0.038675 1 O s 43 0.030298 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887389D+01
MO Center= -7.6D-01, -2.1D+00, 5.7D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045644 8 O s 39 -0.025787 2 C s
155 -0.025074 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005325D+01
MO Center= -8.2D-01, 2.8D-01, 5.2D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565173 2 C s 31 0.452670 2 C s
39 0.059305 2 C s 35 0.033846 2 C s
188 0.028757 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004251D+01
MO Center= -1.5D-01, -1.0D+00, -3.6D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565188 7 C s 176 0.452860 7 C s
184 0.051018 7 C s 180 0.034672 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001405D+01
MO Center= -1.4D-01, 1.5D+00, -8.0D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565037 3 C s 60 0.452624 3 C s
159 -0.045710 6 C s 68 0.042184 3 C s
64 0.038590 3 C s 155 0.027500 6 C s
101 0.026805 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000835D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564624 5 C s 118 0.452360 5 C s
126 0.046946 5 C s 130 -0.043981 5 C s
43 -0.042238 2 C s 122 0.036799 5 C s
188 0.030466 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000157D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564562 4 C s 89 0.452280 4 C s
97 0.044130 4 C s 93 0.037941 4 C s
188 -0.035161 7 C s 101 -0.033363 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987008D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452769 6 C s
155 0.044408 6 C s 151 0.036815 6 C s
159 -0.025357 6 C s
Vector 9 Occ=2.000000D+00 E=-8.944595D-01
MO Center= -2.0D+00, 3.8D-01, 1.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508277 1 O s 10 0.350055 1 O s
2 -0.172171 1 O s 35 0.129398 2 C s
39 0.123527 2 C s 1 -0.111613 1 O s
233 0.093484 9 H s 40 0.070020 2 C px
68 -0.067726 3 C s 36 -0.066518 2 C px
Vector 10 Occ=2.000000D+00 E=-7.910757D-01
MO Center= -5.7D-01, -1.7D+00, 3.7D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459581 8 O s 213 0.358314 8 O s
180 0.208406 7 C s 184 0.168524 7 C s
205 -0.159276 8 O s 204 -0.103274 8 O s
176 -0.097319 7 C s 39 -0.092817 2 C s
211 0.090846 8 O py 151 0.084630 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677362D-01
MO Center= 6.9D-01, 6.0D-01, -8.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248601 4 C s 64 0.245104 3 C s
122 0.238529 5 C s 151 0.168814 6 C s
35 0.156944 2 C s 209 -0.107708 8 O s
97 0.097198 4 C s 213 -0.097557 8 O s
89 -0.093887 4 C s 60 -0.089933 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705556D-01
MO Center= 6.0D-01, 4.0D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268713 3 C s 122 -0.263503 5 C s
151 -0.238739 6 C s 35 0.210354 2 C s
155 -0.108790 6 C s 68 0.107575 3 C s
6 -0.101543 1 O s 60 -0.101988 3 C s
118 0.097208 5 C s 126 -0.095918 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433337D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272132 4 C s 35 -0.219142 2 C s
180 -0.219038 7 C s 151 -0.180132 6 C s
209 0.161413 8 O s 213 0.145294 8 O s
39 -0.110440 2 C s 155 -0.109993 6 C s
89 -0.100762 4 C s 182 -0.097029 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537295D-01
MO Center= -3.1D-01, 3.1D-01, 7.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210271 2 C s 151 0.194710 6 C s
64 0.188172 3 C s 68 0.157128 3 C s
35 -0.155222 2 C s 189 0.155038 7 C px
188 0.149134 7 C s 7 -0.138711 1 O px
159 -0.135789 6 C s 8 0.129996 1 O py
Vector 15 Occ=2.000000D+00 E=-4.159749D-01
MO Center= 5.5D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226368 7 C s 93 0.201954 4 C s
122 -0.195304 5 C s 65 0.125176 3 C px
152 -0.123975 6 C px 37 -0.121876 2 C py
209 -0.121883 8 O s 213 -0.104667 8 O s
264 -0.104496 12 H s 35 -0.102839 2 C s
Vector 16 Occ=2.000000D+00 E=-3.715085D-01
MO Center= -2.3D-01, 4.8D-01, -4.6D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161192 1 O px 36 -0.150058 2 C px
151 0.146586 6 C s 8 -0.144739 1 O py
130 0.133313 5 C s 66 0.131922 3 C py
234 -0.124978 9 H s 11 0.118689 1 O px
95 0.115605 4 C py 274 0.112960 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204381D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157850 4 C px 123 0.149683 5 C px
180 0.138765 7 C s 65 -0.135057 3 C px
254 0.129328 11 H s 188 0.123042 7 C s
8 0.119116 1 O py 264 0.118484 12 H s
90 0.113227 4 C px 119 0.108018 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006419D-01
MO Center= 6.9D-03, 3.6D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160868 2 C py 66 -0.147139 3 C py
7 0.144402 1 O px 11 0.114816 1 O px
181 0.115036 7 C px 180 -0.113941 7 C s
93 0.112332 4 C s 33 0.111708 2 C py
244 -0.106807 10 H s 62 -0.104524 3 C py
Vector 19 Occ=2.000000D+00 E=-2.638978D-01
MO Center= 5.3D-01, 3.8D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.148953 6 C px 66 0.145392 3 C py
244 0.140665 10 H s 35 -0.131032 2 C s
95 -0.122556 4 C py 274 -0.115618 13 H s
130 0.112560 5 C s 243 0.110595 10 H s
36 -0.107635 2 C px 180 0.106684 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453865D-01
MO Center= -1.1D+00, 1.4D-01, 7.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267894 1 O pz 13 0.231607 1 O pz
38 0.196693 2 C pz 5 0.183106 1 O pz
183 0.129833 7 C pz 34 0.127023 2 C pz
67 0.109981 3 C pz 42 0.108056 2 C pz
179 0.082917 7 C pz 212 0.081517 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434412D-01
MO Center= 4.0D-01, 2.1D-01, -5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168270 1 O py 153 0.166043 6 C py
10 -0.163184 1 O s 124 -0.138294 5 C py
123 -0.123946 5 C px 159 0.122917 6 C s
6 -0.120327 1 O s 12 0.120361 1 O py
4 0.118327 1 O py 95 0.116887 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213496D-01
MO Center= -8.2D-01, -6.0D-01, 5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271117 4 C s 188 -0.267772 7 C s
43 0.250928 2 C s 211 -0.206481 8 O py
213 0.195233 8 O s 8 -0.178981 1 O py
209 0.150637 8 O s 215 -0.149986 8 O py
10 0.145727 1 O s 207 -0.145245 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960946D-01
MO Center= 8.0D-01, -4.3D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152303 4 C px 181 0.148935 7 C px
123 0.145376 5 C px 65 0.140391 3 C px
152 -0.132389 6 C px 156 -0.123279 6 C px
264 0.120256 12 H s 7 0.117278 1 O px
211 -0.114041 8 O py 274 -0.112534 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813112D-01
MO Center= -6.8D-02, -4.4D-01, -1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167594 7 C py 211 -0.167037 8 O py
37 -0.150508 2 C py 213 0.143455 8 O s
210 -0.134458 8 O px 124 0.131966 5 C py
153 -0.130135 6 C py 207 -0.119286 8 O py
215 -0.119427 8 O py 178 0.116553 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793711D-01
MO Center= -3.6D-01, -1.3D-01, 1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270123 1 O pz 13 0.244124 1 O pz
5 0.185435 1 O pz 125 -0.141816 5 C pz
183 -0.142438 7 C pz 154 -0.139991 6 C pz
212 -0.128537 8 O pz 96 -0.113783 4 C pz
216 -0.109068 8 O pz 158 -0.102902 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433615D-01
MO Center= 2.0D-01, -2.8D-01, -3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241935 8 O pz 216 0.213979 8 O pz
96 -0.184339 4 C pz 183 0.171103 7 C pz
208 0.166291 8 O pz 67 -0.144985 3 C pz
100 -0.138900 4 C pz 125 -0.127574 5 C pz
92 -0.121851 4 C pz 71 -0.114905 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.367845D-02
MO Center= 3.8D-01, 3.6D-01, -5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219401 3 C pz 71 0.197204 3 C pz
125 -0.193765 5 C pz 154 -0.185595 6 C pz
129 -0.173602 5 C pz 9 -0.164456 1 O pz
13 -0.159069 1 O pz 158 -0.156403 6 C pz
63 0.146373 3 C pz 38 0.140030 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.374892D-02
MO Center= -5.7D-01, -1.8D+00, 3.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.997966 2 C s 159 -0.918755 6 C s
189 0.459398 7 C px 210 0.343825 8 O px
214 0.334500 8 O px 190 -0.279049 7 C py
160 0.256224 6 C px 72 -0.242383 3 C s
206 0.240576 8 O px 130 0.219269 5 C s
Vector 29 Occ=2.000000D+00 E=-6.384718D-03
MO Center= 8.3D-02, -3.8D-01, -2.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248599 8 O pz 216 0.237790 8 O pz
100 0.203533 4 C pz 42 -0.197287 2 C pz
96 0.192780 4 C pz 38 -0.177324 2 C pz
158 -0.174838 6 C pz 208 0.171385 8 O pz
154 -0.164490 6 C pz 162 -0.145736 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472235D-02
MO Center= -7.9D-01, 3.3D+00, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.852550 2 C s 246 -3.578741 10 H s
130 3.238948 5 C s 256 -2.437575 11 H s
159 -2.405362 6 C s 74 2.056935 3 C py
101 1.891758 4 C s 73 -1.601425 3 C px
72 1.452652 3 C s 188 -1.369916 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050287D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.004269 7 C s 159 5.527817 6 C s
130 4.355872 5 C s 160 -3.985548 6 C px
266 -3.849751 12 H s 189 -3.674705 7 C px
256 -3.674709 11 H s 72 3.059532 3 C s
43 -2.930103 2 C s 131 2.921628 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189268D-01
MO Center= 2.0D+00, 9.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.940981 7 C s 43 -7.630255 2 C s
256 5.868859 11 H s 101 5.747868 4 C s
102 -5.583110 4 C px 131 5.359876 5 C px
266 -5.374730 12 H s 130 -4.351494 5 C s
103 -4.198636 4 C py 72 -4.057556 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350520D-01
MO Center= 1.1D+00, -6.5D-02, -1.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.305032 2 C s 159 -10.405461 6 C s
130 9.869468 5 C s 276 -7.731172 13 H s
246 -7.214561 10 H s 161 -6.669174 6 C py
131 -6.128174 5 C px 44 6.004978 2 C px
45 -5.808554 2 C py 73 -5.527121 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493689D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.290553 5 C s 72 7.660023 3 C s
266 -7.032645 12 H s 256 6.980555 11 H s
43 -6.771822 2 C s 103 -6.535004 4 C py
131 6.566935 5 C px 246 -6.089208 10 H s
276 5.783558 13 H s 160 -3.975934 6 C px
Vector 35 Occ=0.000000D+00 E= 1.571998D-01
MO Center= 2.6D-01, 5.3D-01, -4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.307574 3 C pz 46 -0.759317 2 C pz
162 0.716243 6 C pz 133 -0.512384 5 C pz
104 -0.462587 4 C pz 42 -0.367472 2 C pz
158 0.253363 6 C pz 17 0.220949 1 O pz
38 -0.214363 2 C pz 71 0.201752 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.782088D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.001942 4 C pz 133 -1.581119 5 C pz
75 -0.956195 3 C pz 162 0.448187 6 C pz
187 0.302846 7 C pz 129 -0.246320 5 C pz
100 0.197164 4 C pz 183 0.193315 7 C pz
46 0.192248 2 C pz 125 -0.183934 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852662D-01
MO Center= -6.7D-01, -3.7D-01, 9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.024159 6 C s 101 -8.091456 4 C s
130 -7.567778 5 C s 44 -5.620106 2 C px
73 5.501295 3 C px 188 4.383634 7 C s
45 3.956733 2 C py 161 3.847360 6 C py
246 3.517678 10 H s 72 3.283954 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888899D-01
MO Center= 1.4D+00, 1.2D+00, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.876685 5 C pz 188 -0.746066 7 C s
75 0.606163 3 C pz 101 -0.541446 4 C s
130 0.369945 5 C s 46 -0.354318 2 C pz
100 -0.308939 4 C pz 162 -0.291996 6 C pz
104 0.261587 4 C pz 43 0.260262 2 C s
Vector 39 Occ=0.000000D+00 E= 2.005542D-01
MO Center= -1.6D+00, 5.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.179408 4 C s 188 28.770377 7 C s
43 -17.239095 2 C s 159 -15.239958 6 C s
73 -12.694426 3 C px 72 -10.593818 3 C s
130 -10.485617 5 C s 189 9.483917 7 C px
102 -9.121227 4 C px 44 -6.801163 2 C px
Vector 40 Occ=0.000000D+00 E= 2.118190D-01
MO Center= 3.9D-02, 4.2D-01, -5.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.992044 2 C s 130 15.755238 5 C s
188 -15.564093 7 C s 101 -11.124352 4 C s
131 -7.562522 5 C px 44 6.175648 2 C px
103 6.039240 4 C py 190 -5.486742 7 C py
102 5.087996 4 C px 256 -4.468853 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126837D-01
MO Center= 6.5D-01, 4.2D-01, -9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.546177 3 C pz 43 0.989347 2 C s
162 -0.971366 6 C pz 188 -0.752312 7 C s
130 0.722004 5 C s 101 -0.652890 4 C s
104 -0.650253 4 C pz 131 -0.456142 5 C px
129 0.358994 5 C pz 103 0.334997 4 C py
Vector 42 Occ=0.000000D+00 E= 2.193018D-01
MO Center= 2.3D+00, 1.7D+00, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.234887 7 C s 159 -11.327770 6 C s
72 -10.284752 3 C s 160 9.119229 6 C px
189 7.359441 7 C px 102 -7.239017 4 C px
130 -7.239603 5 C s 256 6.520286 11 H s
266 5.652317 12 H s 132 5.525263 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219379D-01
MO Center= 4.2D-01, 2.9D+00, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.581118 5 C s 43 21.513143 2 C s
188 -20.921020 7 C s 159 -9.981461 6 C s
131 -8.745331 5 C px 103 7.382092 4 C py
246 -6.955163 10 H s 74 6.088630 3 C py
44 5.742197 2 C px 45 -5.490322 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295838D-01
MO Center= -4.1D-02, -6.9D-02, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.244596 2 C pz 104 -0.839760 4 C pz
162 0.507767 6 C pz 191 0.481176 7 C pz
100 0.360594 4 C pz 75 -0.331874 3 C pz
220 -0.270610 8 O pz 43 -0.236110 2 C s
158 -0.233545 6 C pz 133 -0.210533 5 C pz
Vector 45 Occ=0.000000D+00 E= 2.365005D-01
MO Center= 1.5D+00, 7.8D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.679282 2 C s 159 -18.083241 6 C s
131 -12.442945 5 C px 130 11.545485 5 C s
101 -9.508061 4 C s 188 -9.025271 7 C s
266 8.423050 12 H s 189 7.252820 7 C px
44 6.813314 2 C px 72 -6.782659 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417242D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.695620 5 C s 72 26.480874 3 C s
159 24.423301 6 C s 73 18.349388 3 C px
102 15.226981 4 C px 101 -15.006805 4 C s
160 -12.675906 6 C px 43 -11.545752 2 C s
45 11.279176 2 C py 44 -10.235676 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555271D-01
MO Center= 8.4D-01, -5.7D-02, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.873041 4 C pz 133 -2.683408 5 C pz
191 2.430456 7 C pz 46 -1.448715 2 C pz
75 -0.979744 3 C pz 187 -0.445118 7 C pz
100 -0.426558 4 C pz 129 0.411311 5 C pz
43 -0.407641 2 C s 220 -0.323056 8 O pz
Vector 48 Occ=0.000000D+00 E= 2.594358D-01
MO Center= 6.9D-01, 1.1D+00, -8.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.182179 3 C s 74 13.164822 3 C py
103 -13.174095 4 C py 43 13.039253 2 C s
101 -11.181039 4 C s 130 -11.150166 5 C s
246 -7.018962 10 H s 102 6.329607 4 C px
256 6.255740 11 H s 161 -5.861808 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603662D-01
MO Center= 5.7D-01, -3.8D-01, -6.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.312909 2 C s 72 -20.012551 3 C s
189 17.167522 7 C px 101 -16.482153 4 C s
130 15.701918 5 C s 132 15.303621 5 C py
102 -14.082976 4 C px 159 -12.814184 6 C s
160 10.318228 6 C px 190 -6.833259 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635975D-01
MO Center= 9.3D-02, 2.6D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.806404 3 C pz 46 3.634578 2 C pz
104 1.867547 4 C pz 162 -1.617901 6 C pz
133 0.619155 5 C pz 191 -0.547732 7 C pz
72 -0.532922 3 C s 71 0.493661 3 C pz
158 0.440310 6 C pz 43 0.430640 2 C s
Vector 51 Occ=0.000000D+00 E= 2.706007D-01
MO Center= 1.3D+00, 4.8D-02, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.159559 2 C s 160 9.931536 6 C px
131 -8.287583 5 C px 276 -7.979387 13 H s
266 7.169977 12 H s 159 -6.570276 6 C s
103 6.361736 4 C py 44 5.400974 2 C px
161 -5.222770 6 C py 256 -5.033886 11 H s
Vector 52 Occ=0.000000D+00 E= 2.752007D-01
MO Center= 4.7D-01, 4.1D-01, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.192309 4 C s 159 -13.789813 6 C s
130 -12.181367 5 C s 103 -10.237760 4 C py
72 9.921005 3 C s 43 -9.030755 2 C s
132 -7.463927 5 C py 131 6.198613 5 C px
188 5.785634 7 C s 256 5.730483 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811925D-01
MO Center= 4.4D-01, -5.0D-01, -2.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.090165 7 C pz 46 7.461891 2 C pz
162 6.853813 6 C pz 133 -5.825754 5 C pz
75 -5.774748 3 C pz 104 5.268116 4 C pz
130 1.662423 5 C s 131 -1.147550 5 C px
72 -1.114878 3 C s 189 -1.035599 7 C px
Vector 54 Occ=0.000000D+00 E= 2.844932D-01
MO Center= 2.9D-01, 2.1D-02, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.846200 5 C s 72 -18.179701 3 C s
102 -9.163769 4 C px 188 -9.076398 7 C s
161 -8.751049 6 C py 159 8.684470 6 C s
131 -8.037889 5 C px 103 7.942927 4 C py
43 -7.535356 2 C s 132 7.562844 5 C py
Vector 55 Occ=0.000000D+00 E= 3.055570D-01
MO Center= 6.1D-01, -2.7D-01, -7.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.134436 6 C s 43 62.353559 2 C s
72 36.181956 3 C s 130 -32.973076 5 C s
102 29.990058 4 C px 189 27.771050 7 C px
132 -25.055606 5 C py 73 16.129999 3 C px
190 -15.631268 7 C py 103 -14.905256 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154410D-01
MO Center= 1.2D+00, -6.6D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.818928 4 C s 188 -49.370304 7 C s
159 -45.291491 6 C s 132 -42.529602 5 C py
130 40.234836 5 C s 160 -37.508136 6 C px
43 -30.668987 2 C s 161 -27.419109 6 C py
73 -15.097926 3 C px 45 -13.727832 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267268D-01
MO Center= 1.1D-01, 1.9D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.031038 4 C s 130 -44.172181 5 C s
188 39.306070 7 C s 43 -26.240311 2 C s
159 -25.809039 6 C s 103 -14.964064 4 C py
72 12.105806 3 C s 132 -9.632259 5 C py
131 9.544819 5 C px 189 8.343204 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385167D-01
MO Center= 1.5D-01, 3.2D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.155997 7 C s 72 -50.215812 3 C s
160 35.148029 6 C px 159 -30.103776 6 C s
132 29.733235 5 C py 102 -28.290308 4 C px
189 27.196994 7 C px 101 18.737806 4 C s
73 -16.943982 3 C px 161 13.206400 6 C py
Vector 59 Occ=0.000000D+00 E= 3.457930D-01
MO Center= 1.0D-01, 4.2D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.244501 5 C s 43 43.115003 2 C s
159 -32.859359 6 C s 72 -29.763247 3 C s
188 -27.882427 7 C s 73 -21.502702 3 C px
44 19.663500 2 C px 45 -17.327701 2 C py
131 -11.627924 5 C px 103 11.404551 4 C py
Vector 60 Occ=0.000000D+00 E= 3.497969D-01
MO Center= 4.7D-01, -1.1D-02, -6.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.317227 5 C pz 104 2.165974 4 C pz
162 1.906691 6 C pz 75 -1.776153 3 C pz
46 0.832204 2 C pz 188 -0.710303 7 C s
158 -0.693834 6 C pz 191 -0.690491 7 C pz
187 0.670212 7 C pz 129 0.650636 5 C pz
Vector 61 Occ=0.000000D+00 E= 3.626168D-01
MO Center= -4.1D-01, 8.6D-01, -1.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.569907 7 C s 43 50.448767 2 C s
101 -38.797813 4 C s 72 21.535318 3 C s
130 18.671157 5 C s 102 17.527719 4 C px
73 15.167124 3 C px 44 14.309386 2 C px
159 -13.070761 6 C s 132 -11.330413 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811258D-01
MO Center= -1.7D+00, -1.2D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.719535 2 C pz 17 -2.194805 1 O pz
75 -1.731022 3 C pz 191 -1.211092 7 C pz
188 -0.870256 7 C s 101 -0.797797 4 C s
72 0.724560 3 C s 43 0.624063 2 C s
13 0.560947 1 O pz 220 -0.558112 8 O pz
Vector 63 Occ=0.000000D+00 E= 3.947172D-01
MO Center= -8.5D-02, 5.3D-01, -7.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.718244 7 C s 72 34.926784 3 C s
73 21.939085 3 C px 102 18.934508 4 C px
132 -17.882539 5 C py 160 -17.082564 6 C px
101 -15.743243 4 C s 43 14.197078 2 C s
161 -9.842117 6 C py 189 -8.472780 7 C px
Vector 64 Occ=0.000000D+00 E= 4.129982D-01
MO Center= 3.4D-01, 1.0D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.924893 7 C s 72 -28.537237 3 C s
43 -25.701336 2 C s 132 25.435931 5 C py
102 -22.774871 4 C px 159 20.155879 6 C s
160 19.016209 6 C px 130 -13.966428 5 C s
74 -11.147406 3 C py 44 -6.417961 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160610D-01
MO Center= 9.8D-01, 1.2D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.786091 4 C s 102 -13.613328 4 C px
159 -13.237039 6 C s 73 -12.705872 3 C px
43 -12.088475 2 C s 131 10.913081 5 C px
72 -10.630270 3 C s 130 9.820164 5 C s
188 9.348616 7 C s 256 8.424685 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225380D-01
MO Center= -3.0D-01, 1.4D+00, 6.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.834434 5 C s 103 20.211874 4 C py
188 -18.670263 7 C s 74 -16.831339 3 C py
72 -14.944631 3 C s 159 14.078190 6 C s
189 -10.795790 7 C px 256 -9.173918 11 H s
160 -9.081599 6 C px 43 -8.402290 2 C s
Vector 67 Occ=0.000000D+00 E= 4.356864D-01
MO Center= 6.5D-01, 2.3D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.701027 5 C s 43 26.018664 2 C s
72 -24.073578 3 C s 159 -21.531360 6 C s
73 -16.960051 3 C px 131 -15.665753 5 C px
45 -12.031505 2 C py 188 -11.941386 7 C s
102 -9.211300 4 C px 44 9.041418 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440440D-01
MO Center= 9.7D-01, -4.5D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.433029 5 C s 188 -13.892676 7 C s
43 12.553135 2 C s 159 -11.783786 6 C s
161 -11.739958 6 C py 131 -11.399871 5 C px
276 -8.171292 13 H s 45 -6.301907 2 C py
44 6.049416 2 C px 266 5.767454 12 H s
Vector 69 Occ=0.000000D+00 E= 4.543012D-01
MO Center= -1.4D-01, -1.6D+00, 4.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.757729 5 C s 72 -20.393938 3 C s
43 17.822787 2 C s 101 -15.882882 4 C s
132 13.149208 5 C py 102 -11.698235 4 C px
188 -11.428116 7 C s 44 10.349931 2 C px
131 -9.962043 5 C px 160 9.854874 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813454D-01
MO Center= -1.6D+00, -3.7D-01, 8.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.897671 1 O s 130 -6.388583 5 C s
43 -4.982444 2 C s 235 -4.656697 9 H s
72 3.403207 3 C s 132 -3.260025 5 C py
102 3.192599 4 C px 103 -3.064571 4 C py
190 -2.621529 7 C py 217 2.564876 8 O s
Vector 71 Occ=0.000000D+00 E= 4.815210D-01
MO Center= -1.0D+00, -1.7D+00, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.001102 7 C pz 46 -6.187109 2 C pz
162 -3.239712 6 C pz 220 -2.942027 8 O pz
75 2.857062 3 C pz 14 2.210373 1 O s
133 1.779897 5 C pz 104 -1.693892 4 C pz
17 1.635595 1 O pz 130 -1.018965 5 C s
Vector 72 Occ=0.000000D+00 E= 4.910765D-01
MO Center= -1.3D+00, -5.4D-01, 9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.178842 2 C s 101 -28.590853 4 C s
160 25.533159 6 C px 132 20.053651 5 C py
189 17.732124 7 C px 188 16.335237 7 C s
72 -16.241010 3 C s 190 -12.830037 7 C py
159 -10.977463 6 C s 14 -9.128071 1 O s
Vector 73 Occ=0.000000D+00 E= 4.970866D-01
MO Center= -7.4D-04, -9.1D-01, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.002808 4 C s 159 -39.625617 6 C s
103 -18.323725 4 C py 130 -15.902324 5 C s
188 14.173824 7 C s 189 14.186618 7 C px
45 -13.460492 2 C py 132 -13.191837 5 C py
161 -9.082152 6 C py 43 -7.879362 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061384D-01
MO Center= 4.7D-01, 1.8D-01, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.229312 2 C s 101 -27.927230 4 C s
188 -24.557225 7 C s 130 22.837718 5 C s
131 -13.295866 5 C px 103 9.622292 4 C py
190 -6.799454 7 C py 102 6.434162 4 C px
44 6.283734 2 C px 266 5.593061 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236147D-01
MO Center= 2.1D-02, -8.4D-03, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.707104 5 C s 188 -13.631468 7 C s
161 -13.301542 6 C py 189 -9.785576 7 C px
44 9.552477 2 C px 73 -7.844799 3 C px
101 6.523224 4 C s 45 -5.369069 2 C py
190 5.095492 7 C py 276 -4.854282 13 H s
Vector 76 Occ=0.000000D+00 E= 5.451011D-01
MO Center= 2.8D-01, -2.2D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.907288 7 C s 159 -20.082437 6 C s
101 19.679277 4 C s 189 12.765148 7 C px
73 -10.024102 3 C px 72 -9.760309 3 C s
45 -7.891407 2 C py 160 7.677655 6 C px
217 -5.507908 8 O s 102 -4.977310 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595422D-01
MO Center= 3.9D-01, 2.0D-01, -5.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.037162 7 C s 43 -30.317288 2 C s
130 -29.639491 5 C s 159 13.746457 6 C s
101 11.262521 4 C s 132 10.961629 5 C py
161 10.870582 6 C py 44 -9.979512 2 C px
72 -9.530361 3 C s 102 -9.304178 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703465D-01
MO Center= -1.8D-01, -7.6D-01, 3.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.081123 2 C s 159 -34.466443 6 C s
188 -14.648996 7 C s 189 14.134765 7 C px
190 -10.192619 7 C py 130 8.983775 5 C s
45 -7.407608 2 C py 132 -6.584731 5 C py
102 5.968088 4 C px 126 5.648154 5 C s
Vector 79 Occ=0.000000D+00 E= 5.959172D-01
MO Center= -2.0D-01, -2.4D-01, -5.3D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.119339 3 C s 14 -5.923603 1 O s
131 4.836071 5 C px 217 4.794621 8 O s
103 -4.428043 4 C py 39 4.277434 2 C s
74 4.295790 3 C py 44 -4.159075 2 C px
43 4.116011 2 C s 73 3.267044 3 C px
Vector 80 Occ=0.000000D+00 E= 6.007947D-01
MO Center= 6.2D-01, 2.4D-01, -7.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.115742 4 C s 43 -12.715241 2 C s
155 7.628085 6 C s 188 7.560238 7 C s
130 -7.374888 5 C s 68 -6.011804 3 C s
184 6.029109 7 C s 159 -5.328449 6 C s
217 -4.957721 8 O s 72 3.791988 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141979D-01
MO Center= 3.4D-01, 3.0D-01, -4.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.369674 2 C s 72 -8.455462 3 C s
189 7.887164 7 C px 14 -7.774777 1 O s
184 7.785841 7 C s 68 7.379970 3 C s
159 -6.486385 6 C s 160 6.180880 6 C px
39 6.048761 2 C s 130 5.839440 5 C s
Vector 82 Occ=0.000000D+00 E= 6.342798D-01
MO Center= 8.1D-01, 6.8D-01, -8.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.500356 2 C s 159 -7.673689 6 C s
160 7.014969 6 C px 101 -6.640247 4 C s
130 -5.651420 5 C s 189 5.456822 7 C px
131 -4.746942 5 C px 72 4.572804 3 C s
190 -4.278694 7 C py 74 4.089378 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418590D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.925768 2 C pz 75 -0.676513 3 C pz
188 0.531846 7 C s 142 0.493748 5 C dxz
130 -0.458775 5 C s 115 0.455364 4 C dyz
17 -0.387918 1 O pz 55 -0.368325 2 C dxz
173 -0.360608 6 C dyz 159 -0.356878 6 C s
Vector 84 Occ=0.000000D+00 E= 6.553366D-01
MO Center= -5.4D-02, 6.4D-01, -1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.385191 3 C s 159 14.408074 6 C s
101 -14.131701 4 C s 188 -13.325858 7 C s
73 8.282933 3 C px 102 7.723212 4 C px
160 -7.629632 6 C px 97 7.282444 4 C s
189 -7.103013 7 C px 68 -6.663257 3 C s
Vector 85 Occ=0.000000D+00 E= 6.751066D-01
MO Center= 3.0D-01, 5.8D-01, -4.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.480517 6 C s 101 -11.369093 4 C s
126 10.997583 5 C s 97 -9.578346 4 C s
73 8.337691 3 C px 68 7.470322 3 C s
155 -6.594204 6 C s 103 5.801109 4 C py
130 -5.182498 5 C s 72 4.928304 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805564D-01
MO Center= 7.9D-02, 1.0D+00, -2.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.907123 3 C pz 75 -0.654942 3 C pz
67 -0.585197 3 C pz 42 0.578190 2 C pz
100 0.529165 4 C pz 38 -0.405176 2 C pz
96 -0.400948 4 C pz 159 0.379781 6 C s
191 -0.312297 7 C pz 101 -0.299021 4 C s
Vector 87 Occ=0.000000D+00 E= 6.955502D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.199689 3 C pz 46 -1.082877 2 C pz
129 1.046631 5 C pz 191 0.893859 7 C pz
162 -0.696068 6 C pz 71 -0.684031 3 C pz
158 0.633003 6 C pz 43 -0.590774 2 C s
125 -0.574744 5 C pz 154 -0.431930 6 C pz
Vector 88 Occ=0.000000D+00 E= 6.977481D-01
MO Center= -2.4D-01, 2.2D-01, -3.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.483559 2 C s 159 -17.136056 6 C s
101 -14.653537 4 C s 189 13.027570 7 C px
130 -11.611186 5 C s 160 10.241570 6 C px
190 -8.353412 7 C py 73 8.075246 3 C px
161 7.704438 6 C py 126 -7.629136 5 C s
Vector 89 Occ=0.000000D+00 E= 7.223975D-01
MO Center= 6.7D-01, 2.1D-01, -7.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.228798 4 C pz 162 0.909917 6 C pz
104 -0.790246 4 C pz 158 -0.724976 6 C pz
191 -0.608181 7 C pz 42 -0.588943 2 C pz
187 -0.554834 7 C pz 101 -0.547912 4 C s
96 -0.525475 4 C pz 46 0.506298 2 C pz
Vector 90 Occ=0.000000D+00 E= 7.304911D-01
MO Center= 1.4D-01, 8.0D-01, -3.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.583888 3 C s 132 -17.138897 5 C py
102 14.401689 4 C px 188 -14.185956 7 C s
159 -13.272666 6 C s 160 -10.999708 6 C px
130 -8.846707 5 C s 103 -8.298940 4 C py
101 7.475752 4 C s 74 7.200810 3 C py
Vector 91 Occ=0.000000D+00 E= 7.336969D-01
MO Center= 2.3D-01, 3.7D-01, -4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.927853 6 C s 101 -16.205416 4 C s
130 -15.796119 5 C s 43 -15.130672 2 C s
72 13.988749 3 C s 45 11.349890 2 C py
73 11.101969 3 C px 68 -10.887793 3 C s
155 -10.389113 6 C s 189 -9.198673 7 C px
Vector 92 Occ=0.000000D+00 E= 7.532281D-01
MO Center= 4.5D-01, 3.5D-01, -5.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.908174 7 C s 130 -30.907060 5 C s
43 -27.485083 2 C s 101 24.230278 4 C s
39 12.973833 2 C s 44 -10.963766 2 C px
103 -9.442051 4 C py 131 8.821933 5 C px
126 8.440419 5 C s 189 7.548807 7 C px
Vector 93 Occ=0.000000D+00 E= 7.594076D-01
MO Center= -6.2D-01, 3.3D-01, 3.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.573790 7 C s 130 -1.950764 5 C s
43 -1.481456 2 C s 46 1.385691 2 C pz
75 -1.387242 3 C pz 101 1.356402 4 C s
104 1.162771 4 C pz 187 -0.792652 7 C pz
71 0.653817 3 C pz 133 -0.637295 5 C pz
Vector 94 Occ=0.000000D+00 E= 7.733448D-01
MO Center= 2.2D-01, 3.4D-01, -4.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.439770 2 C pz 158 -1.224950 6 C pz
162 1.170161 6 C pz 71 -1.131856 3 C pz
133 -0.879188 5 C pz 188 0.787208 7 C s
75 0.683797 3 C pz 129 0.640564 5 C pz
130 -0.586783 5 C s 191 -0.549968 7 C pz
Vector 95 Occ=0.000000D+00 E= 7.771148D-01
MO Center= 1.1D+00, 4.2D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.217828 5 C pz 104 2.097836 4 C pz
162 1.642151 6 C pz 129 1.627266 5 C pz
75 -1.547945 3 C pz 100 -1.467344 4 C pz
71 0.965286 3 C pz 46 0.885566 2 C pz
158 -0.876086 6 C pz 191 -0.808704 7 C pz
Vector 96 Occ=0.000000D+00 E= 7.836004D-01
MO Center= 1.2D+00, 2.9D-01, -1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.529387 5 C s 188 -20.465230 7 C s
159 14.638013 6 C s 97 12.860588 4 C s
189 -10.104535 7 C px 101 -9.845348 4 C s
160 -9.434924 6 C px 126 -8.339325 5 C s
103 7.334972 4 C py 39 6.098278 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006887D-01
MO Center= 7.5D-01, 1.0D+00, -9.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.524418 2 C s 188 -29.194052 7 C s
130 24.477441 5 C s 101 -21.460904 4 C s
97 14.272701 4 C s 131 -13.271084 5 C px
126 -11.224207 5 C s 74 10.198961 3 C py
39 -9.980642 2 C s 159 -9.457877 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063455D-01
MO Center= 1.0D+00, 9.8D-01, -1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.234576 2 C s 102 12.332553 4 C px
72 11.370395 3 C s 188 -10.949842 7 C s
132 -10.415921 5 C py 126 8.537986 5 C s
160 -7.421930 6 C px 255 -6.448846 11 H s
43 6.195865 2 C s 103 6.161067 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159363D-01
MO Center= 1.3D+00, 5.8D-01, -1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.937097 6 C s 72 24.758224 3 C s
130 -24.399514 5 C s 73 17.913184 3 C px
43 -15.648786 2 C s 131 14.273031 5 C px
101 -13.535898 4 C s 160 -12.724597 6 C px
45 12.237741 2 C py 155 -12.157957 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161791D-01
MO Center= 2.2D-01, -1.4D-01, -8.4D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.692419 6 C s 72 2.403035 3 C s
187 1.905523 7 C pz 46 1.788633 2 C pz
162 1.787097 6 C pz 191 -1.742607 7 C pz
42 -1.683384 2 C pz 130 -1.639427 5 C s
133 -1.638854 5 C pz 101 -1.594409 4 C s
Vector 101 Occ=0.000000D+00 E= 8.264786D-01
MO Center= 9.5D-01, 1.5D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.449980 2 C s 159 -16.035194 6 C s
160 15.032383 6 C px 101 -11.287475 4 C s
68 -10.674598 3 C s 184 -8.224907 7 C s
39 8.174347 2 C s 189 8.036843 7 C px
132 7.597858 5 C py 44 7.113723 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323632D-01
MO Center= 1.7D-01, -4.4D-01, -1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.215250 7 C s 101 12.093351 4 C s
159 -8.789099 6 C s 126 7.670185 5 C s
39 -7.029841 2 C s 188 6.736750 7 C s
130 -6.578949 5 C s 103 -6.341349 4 C py
217 -5.795501 8 O s 161 -5.386026 6 C py
Vector 103 Occ=0.000000D+00 E= 8.585883D-01
MO Center= 6.8D-01, 3.4D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.817580 6 C pz 42 0.755122 2 C pz
187 -0.751770 7 C pz 71 -0.742863 3 C pz
46 0.525302 2 C pz 242 0.481477 9 H pz
173 0.465707 6 C dyz 262 0.459474 11 H pz
17 -0.429421 1 O pz 202 0.397810 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747698D-01
MO Center= 7.8D-01, 8.2D-01, -9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.982140 3 C pz 187 0.709210 7 C pz
42 -0.691371 2 C pz 75 -0.611258 3 C pz
129 -0.600130 5 C pz 272 0.602295 12 H pz
188 -0.532088 7 C s 84 0.469019 3 C dxz
46 0.446118 2 C pz 252 -0.369244 10 H pz
Vector 105 Occ=0.000000D+00 E= 8.794065D-01
MO Center= 4.9D-01, 1.7D-02, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.462024 7 C s 72 -11.966490 3 C s
130 -11.272817 5 C s 43 -10.613107 2 C s
132 10.252620 5 C py 68 9.356025 3 C s
102 -8.843451 4 C px 160 8.317583 6 C px
101 7.267776 4 C s 184 -6.997830 7 C s
Vector 106 Occ=0.000000D+00 E= 9.042044D-01
MO Center= -1.0D-01, -1.5D-01, -6.8D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.117170 7 C s 155 12.616842 6 C s
39 -9.254111 2 C s 72 7.956526 3 C s
132 -7.166145 5 C py 160 -6.027805 6 C px
68 5.662238 3 C s 189 -5.551197 7 C px
130 5.485649 5 C s 102 5.259037 4 C px
Vector 107 Occ=0.000000D+00 E= 9.167337D-01
MO Center= -3.5D-01, 5.5D-01, 2.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.904269 6 C pz 187 -0.879754 7 C pz
242 -0.748839 9 H pz 100 -0.682720 4 C pz
46 -0.663919 2 C pz 55 0.507487 2 C dxz
262 0.490619 11 H pz 200 0.479942 7 C dxz
191 0.422351 7 C pz 162 -0.401219 6 C pz
Vector 108 Occ=0.000000D+00 E= 9.368045D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.210019 4 C s 155 10.057136 6 C s
159 -9.764451 6 C s 126 -9.523973 5 C s
39 8.681513 2 C s 72 8.551305 3 C s
68 -8.319495 3 C s 103 -8.268656 4 C py
132 -7.271820 5 C py 184 -7.170814 7 C s
Vector 109 Occ=0.000000D+00 E= 9.510289D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.538223 2 C s 72 -8.889395 3 C s
159 8.581812 6 C s 184 -8.614800 7 C s
101 -8.380170 4 C s 68 -7.649225 3 C s
132 7.488675 5 C py 41 7.394217 2 C py
97 7.341693 4 C s 128 -6.938756 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602897D-01
MO Center= 2.1D-01, 3.6D-02, -3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.711310 2 C dxz 202 0.653223 7 C dyz
282 0.608835 13 H pz 252 0.547133 10 H pz
101 0.458673 4 C s 113 0.454185 4 C dxz
144 0.409126 5 C dyz 188 0.324336 7 C s
57 -0.318482 2 C dyz 158 -0.316703 6 C pz
Vector 111 Occ=0.000000D+00 E= 9.878951D-01
MO Center= 1.4D-01, 1.5D-01, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.438077 4 C s 43 -7.585743 2 C s
68 4.457327 3 C s 159 -4.391558 6 C s
41 -3.961953 2 C py 184 -3.940508 7 C s
132 -3.362627 5 C py 161 -3.324852 6 C py
103 -3.123842 4 C py 155 3.017448 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010227D+00
MO Center= 4.0D-02, 3.1D-01, -2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.222500 4 C s 159 -16.080752 6 C s
184 10.309348 7 C s 39 10.214676 2 C s
73 -9.806748 3 C px 130 9.680710 5 C s
72 -9.046745 3 C s 45 -7.100575 2 C py
161 -6.209643 6 C py 102 -5.642760 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042194D+00
MO Center= 2.2D-01, 3.6D-01, -4.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.534201 2 C pz 187 -1.484779 7 C pz
71 -1.475973 3 C pz 158 1.128607 6 C pz
100 0.904538 4 C pz 86 0.850620 3 C dyz
129 -0.807374 5 C pz 171 -0.767462 6 C dxz
113 -0.489052 4 C dxz 144 0.485947 5 C dyz
Vector 114 Occ=0.000000D+00 E= 1.067646D+00
MO Center= -3.9D-01, 5.4D-01, 1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.787307 2 C s 39 8.255250 2 C s
189 8.144543 7 C px 188 7.391979 7 C s
160 6.769153 6 C px 159 -6.543804 6 C s
101 -6.306620 4 C s 41 -6.128961 2 C py
69 -5.884816 3 C px 14 -5.559763 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095361D+00
MO Center= -1.2D-01, -4.9D-01, -8.0D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.050607 5 C s 185 12.954235 7 C px
41 -12.586702 2 C py 188 -12.582817 7 C s
43 10.740922 2 C s 159 -9.469746 6 C s
68 8.431830 3 C s 155 -7.225691 6 C s
39 6.084417 2 C s 184 -5.665648 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111485D+00
MO Center= 7.1D-02, 1.6D-01, -2.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.340897 4 C s 43 -8.302803 2 C s
186 -7.175411 7 C py 130 -6.871979 5 C s
188 6.092068 7 C s 217 -5.975181 8 O s
157 4.651098 6 C py 99 4.499676 4 C py
155 3.603494 6 C s 103 -3.353644 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125490D+00
MO Center= -2.8D-02, 2.2D-01, -1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.882254 2 C s 101 -10.693474 4 C s
68 9.935691 3 C s 40 -9.251480 2 C px
14 -8.745088 1 O s 130 7.988904 5 C s
103 5.465265 4 C py 70 -5.413689 3 C py
157 5.365327 6 C py 72 -5.221405 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151400D+00
MO Center= 9.8D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.035691 4 C dxz 158 1.025133 6 C pz
142 0.944094 5 C dxz 71 0.898295 3 C pz
144 0.750320 5 C dyz 252 -0.741383 10 H pz
262 -0.621997 11 H pz 282 -0.581768 13 H pz
202 0.544129 7 C dyz 115 0.535179 4 C dyz
Vector 119 Occ=0.000000D+00 E= 1.164953D+00
MO Center= 1.9D-01, 2.4D-01, -3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.859403 4 C s 39 8.020779 2 C s
97 -7.329507 4 C s 186 -7.124947 7 C py
159 -5.534851 6 C s 184 -5.463666 7 C s
41 -4.687170 2 C py 188 4.605032 7 C s
40 3.976336 2 C px 43 -3.864013 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184402D+00
MO Center= 1.1D+00, 6.2D-02, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.770450 5 C pz 158 -1.500816 6 C pz
200 1.166990 7 C dxz 272 -0.993480 12 H pz
55 0.927174 2 C dxz 100 -0.886366 4 C pz
115 0.707270 4 C dyz 42 0.699104 2 C pz
86 0.689378 3 C dyz 84 0.683881 3 C dxz
Vector 121 Occ=0.000000D+00 E= 1.202165D+00
MO Center= 8.5D-01, 1.1D+00, -9.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.192634 4 C pz 71 -1.738524 3 C pz
129 -1.462967 5 C pz 171 0.986184 6 C dxz
262 -0.908398 11 H pz 144 -0.816580 5 C dyz
57 0.783397 2 C dyz 104 -0.761120 4 C pz
42 0.727479 2 C pz 75 0.698305 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226300D+00
MO Center= -4.3D-01, 2.1D-01, 1.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.480494 7 C s 184 8.411472 7 C s
130 -7.856205 5 C s 14 -6.578626 1 O s
44 -5.934161 2 C px 126 5.901837 5 C s
186 5.256120 7 C py 189 5.183512 7 C px
10 4.875358 1 O s 72 -4.893088 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241386D+00
MO Center= -1.7D+00, -2.9D-01, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.751203 4 C s 155 10.341012 6 C s
43 -9.964135 2 C s 72 -9.824576 3 C s
126 -7.961573 5 C s 188 7.784423 7 C s
68 -7.544328 3 C s 159 7.363562 6 C s
14 7.025049 1 O s 132 6.207917 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245330D+00
MO Center= 2.0D-01, -5.6D-02, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.388651 4 C s 46 1.283861 2 C pz
155 1.167662 6 C s 187 -1.114160 7 C pz
57 -1.098719 2 C dyz 68 -1.054946 3 C s
202 -1.058568 7 C dyz 158 1.030606 6 C pz
126 -0.947941 5 C s 282 -0.944775 13 H pz
Vector 125 Occ=0.000000D+00 E= 1.268769D+00
MO Center= 9.9D-01, 5.0D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.863960 3 C s 97 -8.848522 4 C s
43 7.755153 2 C s 130 7.142151 5 C s
188 -5.640078 7 C s 186 -4.355347 7 C py
98 4.006005 4 C px 184 -3.983706 7 C s
41 -3.925686 2 C py 128 3.896837 5 C py
Vector 126 Occ=0.000000D+00 E= 1.272941D+00
MO Center= -1.8D+00, -1.8D-02, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.740218 6 C s 126 -2.438376 5 C s
39 2.399285 2 C s 184 -2.397000 7 C s
13 1.996556 1 O pz 68 -1.982640 3 C s
97 1.973557 4 C s 46 1.553695 2 C pz
186 -1.280599 7 C py 17 -1.247229 1 O pz
Vector 127 Occ=0.000000D+00 E= 1.279154D+00
MO Center= -1.1D-01, -8.3D-01, -1.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.958311 3 C s 126 29.118440 5 C s
155 -29.077024 6 C s 97 -28.791663 4 C s
39 -28.282338 2 C s 184 22.280702 7 C s
40 -13.751131 2 C px 127 -13.793585 5 C px
70 -12.596456 3 C py 99 12.215953 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295291D+00
MO Center= -7.2D-02, -7.0D-02, -1.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.658294 7 C s 39 14.478000 2 C s
188 12.574040 7 C s 43 -12.492730 2 C s
155 11.253405 6 C s 101 10.567296 4 C s
130 -10.282220 5 C s 97 10.054685 4 C s
126 -9.487636 5 C s 68 -9.105823 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310489D+00
MO Center= 5.2D-01, 1.6D-01, -6.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.534127 5 C s 184 21.371087 7 C s
97 -20.318923 4 C s 155 -20.386616 6 C s
68 16.892941 3 C s 39 -16.528735 2 C s
99 10.447764 4 C py 127 -10.337343 5 C px
157 -10.183398 6 C py 101 -8.132020 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346749D+00
MO Center= -6.2D-01, 3.6D-01, 3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.218502 3 C s 188 10.633004 7 C s
39 -8.072136 2 C s 160 6.826694 6 C px
97 -6.780066 4 C s 132 6.443191 5 C py
72 -6.213189 3 C s 155 -6.072886 6 C s
70 -5.863104 3 C py 10 5.725046 1 O s
Vector 131 Occ=0.000000D+00 E= 1.349904D+00
MO Center= -3.8D-01, 4.8D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.335715 3 C s 155 -9.648937 6 C s
40 -6.944477 2 C px 184 5.844569 7 C s
70 -5.526420 3 C py 185 5.139140 7 C px
44 -4.509175 2 C px 10 -4.437077 1 O s
64 -4.439227 3 C s 14 -4.321322 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357020D+00
MO Center= -7.6D-01, -1.7D+00, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.074187 7 C pz 46 -2.422087 2 C pz
216 2.096766 8 O pz 220 -1.826551 8 O pz
162 -1.382652 6 C pz 202 1.200425 7 C dyz
75 1.049332 3 C pz 55 -0.959691 2 C dxz
17 0.808490 1 O pz 200 0.781690 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378631D+00
MO Center= 7.2D-02, 4.7D-01, -2.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.042022 4 C s 184 -11.117335 7 C s
43 10.143569 2 C s 101 -8.711674 4 C s
10 7.443657 1 O s 39 -7.449766 2 C s
69 -6.373309 3 C px 40 5.639548 2 C px
155 -4.874825 6 C s 68 -4.272942 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385646D+00
MO Center= 5.2D-01, 2.3D-01, -7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.290273 2 C s 126 16.349617 5 C s
159 -12.928089 6 C s 39 -9.150097 2 C s
160 4.830012 6 C px 189 4.701989 7 C px
99 4.402114 4 C py 127 -4.372437 5 C px
97 -4.136430 4 C s 130 -4.106535 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402974D+00
MO Center= 5.4D-01, 8.1D-02, -6.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.622254 4 C dxz 173 1.439821 6 C dyz
200 1.424697 7 C dxz 171 1.341075 6 C dxz
84 1.231067 3 C dxz 115 -0.928891 4 C dyz
71 0.797541 3 C pz 187 0.654213 7 C pz
129 -0.580364 5 C pz 86 0.529259 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415766D+00
MO Center= 2.1D-01, 1.7D-01, -5.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.897258 5 C dyz 57 1.784095 2 C dyz
84 1.688512 3 C dxz 158 0.848938 6 C pz
173 0.792695 6 C dyz 115 0.785039 4 C dyz
43 -0.684469 2 C s 171 0.687349 6 C dxz
159 0.671088 6 C s 200 -0.666699 7 C dxz
Vector 137 Occ=0.000000D+00 E= 1.427290D+00
MO Center= 2.9D-01, -1.0D-02, -2.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.760981 4 C s 130 8.539851 5 C s
159 -7.941157 6 C s 97 -7.059663 4 C s
126 -6.820012 5 C s 155 5.313055 6 C s
39 4.708457 2 C s 184 -4.440651 7 C s
40 4.395816 2 C px 73 -4.403975 3 C px
Vector 138 Occ=0.000000D+00 E= 1.435001D+00
MO Center= -5.5D-01, -1.6D+00, 3.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.137013 6 C s 43 22.411915 2 C s
189 12.556279 7 C px 160 6.064262 6 C px
190 -5.653881 7 C py 45 -5.561535 2 C py
39 -5.507255 2 C s 97 -5.087841 4 C s
126 3.518095 5 C s 72 -3.372518 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440888D+00
MO Center= 1.0D+00, -4.4D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.813657 2 C s 126 -15.748683 5 C s
155 13.973891 6 C s 97 12.833572 4 C s
72 -10.874405 3 C s 159 -10.689709 6 C s
130 9.351347 5 C s 68 -6.965526 3 C s
160 6.929800 6 C px 156 -6.839562 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455851D+00
MO Center= 2.7D-01, 1.0D-01, -4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.652148 5 C dxz 202 1.360389 7 C dyz
42 -1.296303 2 C pz 187 1.248971 7 C pz
191 -1.143156 7 C pz 55 -1.120698 2 C dxz
46 1.082876 2 C pz 57 1.020443 2 C dyz
86 -0.898277 3 C dyz 115 -0.842527 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478591D+00
MO Center= 7.7D-01, 7.9D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.935393 4 C s 68 -10.939732 3 C s
39 10.089528 2 C s 184 -8.931911 7 C s
43 6.223617 2 C s 40 6.076394 2 C px
186 -5.252612 7 C py 101 -4.621224 4 C s
69 -3.690514 3 C px 70 3.599397 3 C py
Vector 142 Occ=0.000000D+00 E= 1.498070D+00
MO Center= 9.2D-01, 3.6D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.939735 5 C s 68 17.559341 3 C s
188 17.044919 7 C s 155 -16.847698 6 C s
97 -16.448512 4 C s 98 13.292301 4 C px
72 -13.003537 3 C s 128 -12.465193 5 C py
43 -12.366375 2 C s 69 12.041045 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501177D+00
MO Center= 7.0D-01, 1.0D+00, -8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.223878 7 C s 97 -14.401799 4 C s
155 -9.827856 6 C s 69 9.746039 3 C px
41 9.258314 2 C py 43 -8.939543 2 C s
186 7.708012 7 C py 72 -5.822432 3 C s
98 5.661495 4 C px 126 5.677169 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511680D+00
MO Center= 6.9D-01, 4.1D-01, -8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.868320 3 C dyz 171 1.558708 6 C dxz
115 -1.335101 4 C dyz 173 -1.324351 6 C dyz
113 -1.152198 4 C dxz 84 -0.879171 3 C dxz
202 0.804394 7 C dyz 57 0.781114 2 C dyz
282 -0.756404 13 H pz 262 0.717706 11 H pz
Vector 145 Occ=0.000000D+00 E= 1.518784D+00
MO Center= 8.6D-01, -3.4D-01, -9.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.860068 7 C s 155 -15.231370 6 C s
126 14.738447 5 C s 39 -12.152011 2 C s
186 10.818724 7 C py 159 8.981895 6 C s
188 -8.072859 7 C s 68 -7.031988 3 C s
157 -6.826276 6 C py 41 6.549631 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538506D+00
MO Center= 8.8D-01, 5.5D-01, -9.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.054590 3 C s 97 -19.563726 4 C s
126 17.264273 5 C s 39 -12.649743 2 C s
99 10.373457 4 C py 40 -8.862394 2 C px
70 -8.733553 3 C py 213 6.535903 8 O s
128 6.174548 5 C py 101 6.129694 4 C s
Vector 147 Occ=0.000000D+00 E= 1.555322D+00
MO Center= 2.9D-01, 6.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.559186 2 C s 39 11.385527 2 C s
155 -11.345864 6 C s 159 -9.745052 6 C s
101 -5.876197 4 C s 74 5.724358 3 C py
185 5.471498 7 C px 131 -5.340823 5 C px
189 5.354908 7 C px 102 5.116295 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578905D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.195867 7 C s 39 13.935913 2 C s
68 -10.323400 3 C s 160 9.534190 6 C px
130 -7.965933 5 C s 72 -7.260716 3 C s
10 6.649495 1 O s 40 6.407471 2 C px
132 6.267925 5 C py 126 6.219432 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604454D+00
MO Center= -8.4D-01, 7.1D-01, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.284137 6 C s 186 -9.433086 7 C py
41 -8.509117 2 C py 130 -8.042681 5 C s
184 -7.540688 7 C s 72 6.690180 3 C s
73 6.601740 3 C px 97 -6.101535 4 C s
128 5.757738 5 C py 213 -5.769087 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611714D+00
MO Center= 8.1D-01, 2.3D-02, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.419045 2 C s 186 -12.343458 7 C py
40 11.753441 2 C px 68 -9.739336 3 C s
213 -8.894263 8 O s 184 -8.123769 7 C s
126 7.724744 5 C s 10 7.046665 1 O s
43 -6.728020 2 C s 188 -5.181599 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637782D+00
MO Center= 4.2D-01, 2.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.285154 2 C s 68 -17.347438 3 C s
184 -16.526747 7 C s 43 -10.742154 2 C s
97 10.113886 4 C s 130 -9.905774 5 C s
155 9.829624 6 C s 188 9.113009 7 C s
131 6.975917 5 C px 41 -5.757378 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647255D+00
MO Center= 3.8D-01, 6.8D-02, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.768583 5 C dyz 113 -2.231715 4 C dxz
84 -1.788794 3 C dxz 171 1.680771 6 C dxz
57 -1.623355 2 C dyz 86 -1.598376 3 C dyz
115 1.444896 4 C dyz 173 1.294044 6 C dyz
200 1.058444 7 C dxz 188 -0.601899 7 C s
Vector 153 Occ=0.000000D+00 E= 1.651566D+00
MO Center= 1.1D-02, 3.9D-01, -2.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.211029 2 C s 188 15.329075 7 C s
184 -14.951992 7 C s 155 14.172374 6 C s
185 -13.707466 7 C px 130 -13.008519 5 C s
156 -10.785631 6 C px 101 9.176812 4 C s
70 8.754758 3 C py 41 8.300572 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668150D+00
MO Center= 3.5D-01, 6.8D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.900294 6 C s 101 -12.461802 4 C s
155 -11.937868 6 C s 68 -10.825017 3 C s
97 10.697472 4 C s 72 9.988493 3 C s
73 8.691765 3 C px 184 7.246083 7 C s
45 7.020275 2 C py 102 6.603234 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700430D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.856751 5 C dxz 115 -2.401127 4 C dyz
173 2.042087 6 C dyz 86 1.480580 3 C dyz
113 -1.335266 4 C dxz 133 1.285595 5 C pz
104 -1.241838 4 C pz 162 -1.210361 6 C pz
84 -1.198124 3 C dxz 191 1.202314 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.714864D+00
MO Center= 9.3D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.764109 2 C s 130 18.703927 5 C s
188 -12.778320 7 C s 97 9.612898 4 C s
159 -8.996204 6 C s 155 8.760471 6 C s
131 -7.924157 5 C px 101 -7.705232 4 C s
126 -7.565684 5 C s 72 -6.529507 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734213D+00
MO Center= 2.2D-01, -1.7D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.070856 7 C s 155 29.697790 6 C s
68 -28.349982 3 C s 39 26.879993 2 C s
126 -26.058542 5 C s 97 21.647788 4 C s
185 -12.190265 7 C px 40 11.119291 2 C px
213 -10.648251 8 O s 101 -10.284818 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817527D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.775795 6 C s 72 6.034454 3 C s
160 -5.011879 6 C px 43 -4.985497 2 C s
73 4.732796 3 C px 45 4.327539 2 C py
131 4.332439 5 C px 130 -4.134432 5 C s
101 -3.388766 4 C s 126 3.323437 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848087D+00
MO Center= -8.4D-02, -1.8D-01, -1.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.313335 2 C s 184 -14.841352 7 C s
126 -10.838183 5 C s 68 -10.754472 3 C s
97 10.791505 4 C s 186 -10.416060 7 C py
188 -8.675681 7 C s 155 8.406109 6 C s
40 8.005961 2 C px 157 7.222812 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899846D+00
MO Center= -2.5D-02, -7.7D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.803936 2 C s 68 -10.892155 3 C s
155 9.616500 6 C s 184 -6.372972 7 C s
186 -6.055442 7 C py 126 -5.867713 5 C s
213 -5.810139 8 O s 101 5.624681 4 C s
40 5.525024 2 C px 97 5.392761 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939055D+00
MO Center= -1.3D+00, -6.8D-01, 9.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.395949 1 O dyz 200 -1.189974 7 C dxz
229 1.086571 8 O dxz 171 -1.000344 6 C dxz
242 -0.617789 9 H pz 144 -0.592352 5 C dyz
202 0.539204 7 C dyz 13 0.514546 1 O pz
42 -0.496366 2 C pz 159 -0.455225 6 C s
Vector 162 Occ=0.000000D+00 E= 1.945189D+00
MO Center= 4.4D-01, -4.5D-01, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.391303 6 C s 155 -5.794162 6 C s
43 -4.481396 2 C s 68 4.412230 3 C s
126 3.840776 5 C s 39 -3.639024 2 C s
73 3.138872 3 C px 172 3.071412 6 C dyy
97 -2.640311 4 C s 157 -2.609419 6 C py
Vector 163 Occ=0.000000D+00 E= 2.030841D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.733160 7 C s 68 -4.792545 3 C s
132 3.913783 5 C py 160 3.900877 6 C px
72 -3.807027 3 C s 130 -3.806855 5 C s
56 3.684504 2 C dyy 97 3.450449 4 C s
82 -3.387703 3 C dxx 161 3.016916 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075886D+00
MO Center= -1.3D+00, -2.8D-01, 1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.729992 2 C dxz 26 1.678370 1 O dxz
231 1.025067 8 O dyz 84 -0.788689 3 C dxz
86 0.756202 3 C dyz 13 0.750678 1 O pz
200 0.557970 7 C dxz 113 -0.458742 4 C dxz
216 0.404075 8 O pz 171 0.363881 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.093252D+00
MO Center= 9.5D-01, 7.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.392679 6 C s 39 4.838654 2 C s
98 -4.757365 4 C px 186 -4.726882 7 C py
68 -4.647714 3 C s 128 4.611145 5 C py
184 -4.494386 7 C s 69 -4.321948 3 C px
141 4.121653 5 C dxy 112 -3.708368 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104332D+00
MO Center= -9.6D-01, -2.9D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.392972 2 C dyz 200 -1.942042 7 C dxz
171 -1.425327 6 C dxz 28 -1.390116 1 O dyz
84 1.385414 3 C dxz 144 -1.369485 5 C dyz
86 1.207219 3 C dyz 202 1.111429 7 C dyz
113 1.079610 4 C dxz 173 -0.904449 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151298D+00
MO Center= 9.7D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.004341 4 C s 68 -6.484958 3 C s
112 -5.771559 4 C dxy 83 -5.438686 3 C dxy
126 -4.035293 5 C s 141 -3.709324 5 C dxy
69 -3.520363 3 C px 39 3.034589 2 C s
159 -3.029328 6 C s 40 2.655508 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164695D+00
MO Center= 1.5D+00, 8.4D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.375305 5 C s 155 -8.662727 6 C s
97 -7.994038 4 C s 143 5.442477 5 C dyy
68 5.250186 3 C s 130 5.173402 5 C s
157 -5.049175 6 C py 39 -4.577763 2 C s
127 -4.369377 5 C px 99 4.206985 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257931D+00
MO Center= -1.5D-01, -3.9D-01, -5.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.968342 4 C s 43 -9.418397 2 C s
155 8.985803 6 C s 68 -8.595672 3 C s
40 7.639077 2 C px 126 -7.663377 5 C s
97 6.857058 4 C s 188 6.574695 7 C s
186 -5.619114 7 C py 39 5.298990 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366807D+00
MO Center= 2.9D-01, 5.4D-01, -7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.758608 11 H s 114 -8.570372 4 C dyy
112 -7.472513 4 C dxy 244 -7.334112 10 H s
93 -7.020153 4 C s 97 6.711818 4 C s
83 -6.388060 3 C dxy 85 5.713294 3 C dyy
68 -5.223221 3 C s 64 5.056828 3 C s
Vector 171 Occ=0.000000D+00 E= 2.375102D+00
MO Center= -6.3D-01, -1.0D+00, 6.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.537107 7 C dyz 55 -1.992947 2 C dxz
231 1.620651 8 O dyz 254 -1.378029 11 H s
114 1.220385 4 C dyy 200 1.221916 7 C dxz
216 1.118836 8 O pz 112 1.066714 4 C dxy
26 -1.058143 1 O dxz 244 1.016410 10 H s
Vector 172 Occ=0.000000D+00 E= 2.388696D+00
MO Center= -4.0D-01, 1.3D-01, 1.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.814451 5 C dxx 264 -7.653051 12 H s
122 6.999723 5 C s 130 6.957914 5 C s
172 -5.985042 6 C dyy 126 -5.204818 5 C s
114 -5.121838 4 C dyy 274 5.023180 13 H s
151 -4.939700 6 C s 254 4.883157 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506752D+00
MO Center= -9.8D-01, 1.6D-01, 6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.201293 4 C s 140 9.663550 5 C dxx
10 9.564563 1 O s 43 9.175340 2 C s
264 -8.675337 12 H s 126 -7.907085 5 C s
97 7.570871 4 C s 155 7.232960 6 C s
234 -7.212521 9 H s 274 7.203700 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545598D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.309235 1 O s 130 4.086435 5 C s
126 3.778978 5 C s 72 -3.612386 3 C s
53 -3.297311 2 C dxx 11 3.246729 1 O px
39 -3.207425 2 C s 159 2.810512 6 C s
103 2.686331 4 C py 264 2.660022 12 H s
Vector 175 Occ=0.000000D+00 E= 2.633978D+00
MO Center= -7.8D-01, 4.4D-01, 4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.392886 3 C dxy 68 11.044921 3 C s
130 -10.598351 5 C s 97 -10.176666 4 C s
39 -10.029808 2 C s 126 9.840638 5 C s
244 9.774579 10 H s 112 9.054970 4 C dxy
254 -8.346279 11 H s 155 -8.081014 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701590D+00
MO Center= -5.9D-01, -8.8D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.108578 6 C dxy 10 -7.545548 1 O s
274 7.309696 13 H s 199 6.683959 7 C dxy
126 -6.128443 5 C s 264 -5.833914 12 H s
140 5.744464 5 C dxx 155 5.187919 6 C s
172 -4.102964 6 C dyy 188 3.907936 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797570D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628144 3 C pz 38 0.609992 2 C pz
125 0.599625 5 C pz 96 0.583313 4 C pz
63 -0.568772 3 C pz 183 0.566075 7 C pz
121 -0.553046 5 C pz 92 -0.536397 4 C pz
34 -0.531668 2 C pz 154 0.487422 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813596D+00
MO Center= -9.1D-01, -1.1D+00, 6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.601081 6 C s 43 7.490483 2 C s
188 -6.987801 7 C s 159 -5.719607 6 C s
199 5.153970 7 C dxy 213 -4.873499 8 O s
126 -4.770885 5 C s 68 -4.462758 3 C s
170 4.443678 6 C dxy 40 3.869812 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835596D+00
MO Center= -8.1D-01, -1.4D+00, 5.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.431098 8 O s 186 6.476519 7 C py
39 -5.315411 2 C s 10 -5.240388 1 O s
215 4.700100 8 O py 180 -4.360779 7 C s
201 -4.274663 7 C dyy 40 -4.193099 2 C px
185 3.906281 7 C px 72 3.630026 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946321D+00
MO Center= -1.5D+00, 8.8D-02, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.376161 6 C s 101 6.282740 4 C s
188 6.090842 7 C s 189 4.497459 7 C px
68 3.306636 3 C s 54 -3.022148 2 C dxy
44 -2.760555 2 C px 201 -2.732257 7 C dyy
130 -2.640141 5 C s 213 2.614920 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973891D+00
MO Center= 1.1D+00, 7.1D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.255868 5 C pz 67 -1.077950 3 C pz
121 -0.933470 5 C pz 63 0.795912 3 C pz
113 -0.558504 4 C dxz 154 0.413231 6 C pz
57 0.408708 2 C dyz 173 -0.368495 6 C dyz
200 -0.365779 7 C dxz 129 -0.351669 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990474D+00
MO Center= 1.1D+00, 7.8D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.343606 4 C pz 92 -0.986851 4 C pz
154 -0.910643 6 C pz 144 -0.707544 5 C dyz
150 0.674274 6 C pz 84 -0.541722 3 C dxz
38 -0.463651 2 C pz 130 0.465774 5 C s
184 0.424007 7 C s 264 0.381579 12 H s
Vector 183 Occ=0.000000D+00 E= 2.991633D+00
MO Center= 1.3D+00, 9.5D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.032005 5 C s 254 3.233837 11 H s
264 3.012378 12 H s 213 -2.861166 8 O s
101 2.756669 4 C s 184 2.733502 7 C s
244 2.506081 10 H s 40 -2.340432 2 C px
10 -2.284632 1 O s 274 1.935424 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013953D+00
MO Center= 5.8D-02, -4.0D-05, -2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.259688 2 C pz 154 -0.976925 6 C pz
34 -0.895256 2 C pz 150 0.728602 6 C pz
67 -0.532423 3 C pz 200 0.448506 7 C dxz
84 0.441492 3 C dxz 183 0.418888 7 C pz
86 0.406427 3 C dyz 63 0.389128 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066542D+00
MO Center= -1.2D-01, -4.3D-01, -7.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.478469 7 C pz 179 -1.011513 7 C pz
231 -0.653112 8 O dyz 67 -0.647652 3 C pz
187 -0.642872 7 C pz 57 0.639520 2 C dyz
200 -0.596449 7 C dxz 38 -0.587350 2 C pz
125 -0.487185 5 C pz 42 0.475265 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135631D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.929104 2 C s 186 -3.904152 7 C py
264 3.719336 12 H s 184 -3.475229 7 C s
244 -3.316649 10 H s 127 -3.111722 5 C px
130 2.906574 5 C s 274 2.883838 13 H s
254 -2.837625 11 H s 40 2.632523 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163868D+00
MO Center= 2.6D-01, 2.3D-01, -4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.722915 2 C s 159 -6.768470 6 C s
189 4.296761 7 C px 160 3.570141 6 C px
155 2.900586 6 C s 190 -2.606789 7 C py
101 -2.270943 4 C s 186 -1.979032 7 C py
45 -1.882023 2 C py 274 1.857801 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201280D+00
MO Center= 1.1D+00, 5.2D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.897252 6 C s 68 5.670408 3 C s
70 -3.825212 3 C py 244 3.790805 10 H s
274 3.698396 13 H s 157 3.603702 6 C py
39 -3.138862 2 C s 127 2.932123 5 C px
126 -2.915285 5 C s 254 -2.713252 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254057D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.830006 5 C dyz 51 0.787194 2 C dyz
78 -0.690414 3 C dxz 107 0.678152 4 C dxz
165 -0.621966 6 C dxz 194 0.617583 7 C dxz
57 -0.515890 2 C dyz 80 -0.513925 3 C dyz
144 -0.468255 5 C dyz 109 -0.456207 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266745D+00
MO Center= 6.5D-01, 3.6D-01, -7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760396 5 C dxz 183 0.724586 7 C pz
109 0.655424 4 C dyz 167 -0.612483 6 C dyz
49 -0.608224 2 C dxz 80 0.576612 3 C dyz
84 0.494276 3 C dxz 142 -0.470578 5 C dxz
107 0.464523 4 C dxz 179 -0.465903 7 C pz
Vector 191 Occ=0.000000D+00 E= 3.298182D+00
MO Center= 6.6D-01, 3.5D-01, -7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928513 5 C pz 154 0.885617 6 C pz
67 -0.876997 3 C pz 38 0.872331 2 C pz
96 0.851065 4 C pz 115 -0.793527 4 C dyz
202 -0.761193 7 C dyz 173 0.742764 6 C dyz
55 0.708381 2 C dxz 142 0.707347 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328418D+00
MO Center= -4.2D-01, 5.2D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.996933 1 O s 43 5.568044 2 C s
159 -4.859101 6 C s 213 4.111933 8 O s
14 -3.023676 1 O s 68 -2.564558 3 C s
189 1.919249 7 C px 27 -1.757526 1 O dyy
45 -1.728329 2 C py 29 -1.646439 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408076D+00
MO Center= 4.8D-01, 2.5D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.422156 4 C s 10 2.364222 1 O s
159 -2.363338 6 C s 43 1.969660 2 C s
155 -1.658520 6 C s 184 -1.527177 7 C s
101 1.503604 4 C s 213 1.464740 8 O s
72 1.220794 3 C s 132 -1.115816 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424733D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.756288 8 O s 10 4.608280 1 O s
43 4.298266 2 C s 126 3.652720 5 C s
159 -2.551704 6 C s 157 -2.221652 6 C py
14 -2.183055 1 O s 186 2.115827 7 C py
39 -1.907406 2 C s 189 1.877389 7 C px
Vector 195 Occ=0.000000D+00 E= 3.479165D+00
MO Center= 7.1D-01, 2.4D-01, -7.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.980216 2 C s 68 -4.871036 3 C s
184 3.487964 7 C s 70 2.426282 3 C py
213 2.294397 8 O s 160 2.168980 6 C px
101 -2.142030 4 C s 97 2.040043 4 C s
131 -1.812591 5 C px 159 -1.745156 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482368D+00
MO Center= 8.0D-01, 4.7D-01, -9.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.120987 7 C s 213 1.068292 8 O s
167 -0.903707 6 C dyz 78 0.790634 3 C dxz
113 0.718417 4 C dxz 136 0.716353 5 C dxz
186 0.694135 7 C py 142 -0.687456 5 C dxz
155 -0.679835 6 C s 80 -0.614710 3 C dyz
Vector 197 Occ=0.000000D+00 E= 3.489653D+00
MO Center= -9.3D-02, -4.9D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.524512 8 O s 155 11.033663 6 C s
39 9.226013 2 C s 68 -9.131310 3 C s
126 -8.585128 5 C s 188 -7.969921 7 C s
43 7.868690 2 C s 186 -6.953636 7 C py
184 -6.888910 7 C s 40 5.400354 2 C px
Vector 198 Occ=0.000000D+00 E= 3.491886D+00
MO Center= 6.6D-01, 5.0D-01, -7.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.930393 8 O s 155 2.834896 6 C s
39 2.465266 2 C s 68 -2.341266 3 C s
126 -2.328061 5 C s 188 -2.068012 7 C s
43 2.025332 2 C s 186 -1.758297 7 C py
184 -1.638342 7 C s 40 1.313328 2 C px
Vector 199 Occ=0.000000D+00 E= 3.504208D+00
MO Center= 3.2D-01, 2.6D-01, -4.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.519333 1 O s 43 7.353269 2 C s
97 6.879882 4 C s 184 -6.539103 7 C s
68 -5.551262 3 C s 40 5.036286 2 C px
155 4.718626 6 C s 213 -4.732153 8 O s
159 -4.328269 6 C s 69 -3.568952 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535156D+00
MO Center= 3.4D-01, -1.5D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.958261 6 C dxz 196 -0.845071 7 C dyz
51 0.803738 2 C dyz 57 -0.796372 2 C dyz
171 -0.711951 6 C dxz 194 -0.613456 7 C dxz
202 0.613133 7 C dyz 187 -0.581514 7 C pz
80 -0.549080 3 C dyz 138 -0.521133 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562823D+00
MO Center= 6.3D-01, 6.6D-01, -7.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.492277 2 C s 213 -5.322054 8 O s
186 -4.565863 7 C py 40 4.540054 2 C px
43 4.274877 2 C s 184 -4.250739 7 C s
126 -4.204080 5 C s 10 3.864137 1 O s
70 3.409096 3 C py 68 -2.957265 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566877D+00
MO Center= 5.0D-01, 4.0D-01, -6.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.723948 4 C s 39 -5.196176 2 C s
97 -4.559792 4 C s 126 4.509988 5 C s
10 -3.846193 1 O s 159 -3.407661 6 C s
43 -2.801009 2 C s 155 2.611113 6 C s
14 2.426823 1 O s 213 2.283640 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575461D+00
MO Center= 2.9D-01, 1.8D-01, -3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.909742 3 C s 103 1.748230 4 C py
130 1.704176 5 C s 39 -1.539276 2 C s
70 -1.340840 3 C py 101 -1.270159 4 C s
99 1.219246 4 C py 159 1.222053 6 C s
41 -1.138891 2 C py 184 -1.093876 7 C s
Vector 204 Occ=0.000000D+00 E= 3.576277D+00
MO Center= 5.6D-01, 7.0D-01, -7.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.573152 3 C s 103 3.933289 4 C py
130 3.546977 5 C s 70 -3.061452 3 C py
39 -2.986426 2 C s 159 2.916702 6 C s
184 -2.858174 7 C s 99 2.782273 4 C py
101 -2.784701 4 C s 41 -2.636406 2 C py
Vector 205 Occ=0.000000D+00 E= 3.590102D+00
MO Center= 1.1D+00, -8.3D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.584822 2 C s 155 -5.608466 6 C s
159 -5.492545 6 C s 160 4.469832 6 C px
130 4.410498 5 C s 72 -4.108517 3 C s
126 3.931835 5 C s 131 -3.754134 5 C px
213 3.691166 8 O s 157 -3.650018 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675635D+00
MO Center= 4.9D-01, 2.9D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.616903 3 C s 213 -4.427065 8 O s
186 -4.222253 7 C py 68 -4.030003 3 C s
40 3.993245 2 C px 188 -3.620706 7 C s
132 -3.442790 5 C py 39 3.288468 2 C s
126 -2.829627 5 C s 102 2.807011 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682581D+00
MO Center= 6.4D-01, 1.6D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.509343 6 C s 43 -5.010249 2 C s
40 -2.969901 2 C px 130 -2.863286 5 C s
45 2.578966 2 C py 101 -2.541089 4 C s
127 2.314011 5 C px 189 -2.030253 7 C px
73 1.915208 3 C px 44 -1.852741 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710621D+00
MO Center= 2.1D-01, 3.4D-01, -3.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.326218 7 C dyz 196 1.253219 7 C dyz
107 -0.949634 4 C dxz 113 0.947688 4 C dxz
57 -0.687848 2 C dyz 51 0.598648 2 C dyz
71 0.564745 3 C pz 100 -0.550613 4 C pz
115 0.526526 4 C dyz 78 -0.498714 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724867D+00
MO Center= 6.5D-01, -9.6D-02, -7.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.306361 7 C dxz 194 1.197752 7 C dxz
171 -0.788940 6 C dxz 138 -0.778768 5 C dyz
115 0.724803 4 C dyz 109 -0.715047 4 C dyz
144 0.677857 5 C dyz 158 0.679794 6 C pz
165 0.662246 6 C dxz 86 -0.620871 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740159D+00
MO Center= 8.1D-01, 3.6D-01, -9.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.190416 2 C dxz 49 -0.986392 2 C dxz
142 -0.973769 5 C dxz 173 -0.946063 6 C dyz
167 0.849025 6 C dyz 129 0.841915 5 C pz
136 0.844191 5 C dxz 115 0.700204 4 C dyz
109 -0.650619 4 C dyz 84 -0.611170 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746229D+00
MO Center= -2.7D-01, -1.8D-01, 4.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.725297 7 C s 97 8.155175 4 C s
126 -5.893033 5 C s 101 -5.794305 4 C s
155 5.780561 6 C s 68 -5.119152 3 C s
274 4.462198 13 H s 130 -4.412805 5 C s
72 4.384401 3 C s 159 4.211748 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757817D+00
MO Center= 5.6D-01, 2.2D-01, -7.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.176271 2 C s 68 -3.579722 3 C s
97 3.370915 4 C s 184 -2.859024 7 C s
186 -2.375138 7 C py 264 -2.184999 12 H s
244 -1.934871 10 H s 72 1.914390 3 C s
10 -1.750218 1 O s 159 1.675526 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761897D+00
MO Center= 4.5D-01, 4.4D-01, -5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.961841 6 C dxz 165 0.910416 6 C dxz
57 -0.902568 2 C dyz 84 -0.905481 3 C dxz
51 0.880501 2 C dyz 78 0.873654 3 C dxz
138 0.843303 5 C dyz 144 -0.841036 5 C dyz
80 0.647153 3 C dyz 86 -0.633655 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807498D+00
MO Center= 4.6D-01, 4.8D-01, -6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.042263 5 C s 97 14.797645 4 C s
155 10.241866 6 C s 68 -8.727300 3 C s
184 -6.475346 7 C s 99 -6.277815 4 C py
127 6.179011 5 C px 39 5.734961 2 C s
157 4.549276 6 C py 69 -4.307434 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863764D+00
MO Center= 5.8D-01, -9.1D-02, -7.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.315619 6 C s 184 -6.152588 7 C s
185 -4.232332 7 C px 39 3.660674 2 C s
254 3.411829 11 H s 130 -3.231225 5 C s
156 -3.032655 6 C px 244 -2.945059 10 H s
114 -2.742401 4 C dyy 43 -2.456226 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867842D+00
MO Center= 5.5D-01, 3.0D-01, -6.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.747308 2 C dxz 202 -1.685343 7 C dyz
142 1.657757 5 C dxz 115 -1.461207 4 C dyz
86 1.448187 3 C dyz 173 1.439570 6 C dyz
129 -1.039867 5 C pz 71 -1.032930 3 C pz
100 0.989486 4 C pz 158 0.984515 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884181D+00
MO Center= 7.6D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.174941 3 C s 39 -5.227726 2 C s
97 -4.726272 4 C s 130 4.394353 5 C s
188 -4.064347 7 C s 122 -3.332882 5 C s
98 3.279242 4 C px 156 3.005753 6 C px
41 -2.931492 2 C py 143 -2.640316 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898542D+00
MO Center= -1.6D-01, 6.3D-01, -7.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.272215 5 C dyz 113 -1.071772 4 C dxz
171 1.033327 6 C dxz 84 -0.965917 3 C dxz
200 0.888210 7 C dxz 138 -0.840103 5 C dyz
57 -0.712913 2 C dyz 107 0.703327 4 C dxz
239 0.680202 9 H pz 78 0.667457 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913902D+00
MO Center= 2.7D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.413868 2 C s 68 -10.284318 3 C s
126 -8.747543 5 C s 97 8.507367 4 C s
155 8.545189 6 C s 184 -8.352183 7 C s
70 5.565468 3 C py 40 5.425479 2 C px
127 4.769116 5 C px 264 -4.422621 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925105D+00
MO Center= 4.3D-01, 2.9D-01, -5.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.159084 7 C s 39 4.969112 2 C s
186 -4.357244 7 C py 72 -4.139333 3 C s
132 3.767654 5 C py 160 3.746490 6 C px
54 -3.361834 2 C dxy 112 -3.218373 4 C dxy
102 -2.990371 4 C px 40 2.865588 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968510D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685374 2 C dyz 239 0.989061 9 H pz
200 -0.909052 7 C dxz 51 -0.894949 2 C dyz
144 -0.785177 5 C dyz 84 0.769049 3 C dxz
171 -0.660033 6 C dxz 202 0.643802 7 C dyz
86 0.638814 3 C dyz 242 -0.574086 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026523D+00
MO Center= 6.0D-01, 3.4D-01, -7.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.515977 7 C s 39 16.926915 2 C s
68 -13.153742 3 C s 97 13.070336 4 C s
155 12.948063 6 C s 126 -11.980326 5 C s
112 8.457751 4 C dxy 186 -7.631636 7 C py
40 7.503966 2 C px 170 -6.962588 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059470D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.309627 7 C s 72 4.952576 3 C s
132 -4.317731 5 C py 159 -4.263086 6 C s
54 -3.824107 2 C dxy 102 3.434911 4 C px
141 -3.290123 5 C dxy 43 3.041699 2 C s
185 2.707923 7 C px 128 2.688908 5 C py
Vector 224 Occ=0.000000D+00 E= 4.097196D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.677018 10 H pz 269 0.614346 12 H pz
259 0.598811 11 H pz 252 -0.554797 10 H pz
80 -0.477636 3 C dyz 272 -0.470225 12 H pz
86 0.451601 3 C dyz 262 -0.450089 11 H pz
136 -0.426142 5 C dxz 109 -0.398219 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138446D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.815798 10 H pz 252 -0.727473 10 H pz
269 -0.710259 12 H pz 142 -0.703687 5 C dxz
136 0.682982 5 C dxz 272 0.625949 12 H pz
86 0.614219 3 C dyz 80 -0.576379 3 C dyz
78 0.429110 3 C dxz 84 -0.408569 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163380D+00
MO Center= 1.5D+00, 9.7D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857412 11 H pz 115 0.807986 4 C dyz
262 -0.796185 11 H pz 109 -0.717141 4 C dyz
279 -0.640683 13 H pz 167 -0.577866 6 C dyz
173 0.580134 6 C dyz 282 0.570069 13 H pz
86 -0.396387 3 C dyz 113 0.366783 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182077D+00
MO Center= -6.3D-01, 4.9D-01, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.485816 2 C s 68 6.527832 3 C s
130 6.153923 5 C s 155 -5.440912 6 C s
97 -4.952159 4 C s 126 4.763039 5 C s
39 -4.022763 2 C s 188 -3.664508 7 C s
101 -3.543181 4 C s 159 -3.152626 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189654D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.826676 13 H pz 282 -0.759332 13 H pz
142 -0.662046 5 C dxz 269 -0.648311 12 H pz
272 0.640080 12 H pz 173 -0.589612 6 C dyz
158 0.535436 6 C pz 129 -0.515693 5 C pz
167 0.504502 6 C dyz 136 0.479609 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211865D+00
MO Center= 1.8D-01, 1.8D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.041590 2 C s 126 -11.574733 5 C s
68 -10.643452 3 C s 155 10.365279 6 C s
184 -9.286135 7 C s 97 9.155069 4 C s
159 -5.285138 6 C s 70 4.486652 3 C py
40 4.178196 2 C px 43 4.136499 2 C s
Vector 230 Occ=0.000000D+00 E= 4.250077D+00
MO Center= 3.1D-01, 7.8D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.971412 4 C s 184 -5.217524 7 C s
68 -5.061103 3 C s 254 5.078246 11 H s
93 -4.192090 4 C s 112 -3.906058 4 C dxy
114 -3.856334 4 C dyy 39 3.619917 2 C s
43 3.485667 2 C s 101 -3.134533 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266329D+00
MO Center= 7.1D-01, 4.5D-01, -8.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.692329 4 C s 126 -3.684573 5 C s
264 -3.635400 12 H s 140 3.358474 5 C dxx
254 2.873064 11 H s 114 -2.744081 4 C dyy
244 2.743693 10 H s 274 -2.602649 13 H s
122 2.520824 5 C s 83 2.243280 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286666D+00
MO Center= 6.5D-01, 5.0D-01, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.842446 6 C s 126 8.615919 5 C s
184 7.431235 7 C s 39 -5.392472 2 C s
274 -5.203509 13 H s 97 -5.156240 4 C s
188 4.962920 7 C s 140 -4.578706 5 C dxx
264 4.425485 12 H s 151 4.390968 6 C s
Vector 233 Occ=0.000000D+00 E= 4.326059D+00
MO Center= 3.4D-01, 1.8D-01, -5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.273303 4 C s 68 4.860757 3 C s
184 3.913585 7 C s 170 3.706957 6 C dxy
159 -3.475917 6 C s 101 3.058559 4 C s
126 2.962193 5 C s 39 -2.879804 2 C s
155 -2.878311 6 C s 199 2.569866 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.374017D+00
MO Center= 9.1D-01, 7.0D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.101791 4 C s 68 -7.142864 3 C s
43 5.282748 2 C s 101 -5.101797 4 C s
64 4.173574 3 C s 126 -4.052939 5 C s
93 -4.027647 4 C s 155 4.005548 6 C s
184 -3.970453 7 C s 82 3.461455 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406701D+00
MO Center= -2.2D-01, 6.2D-01, -2.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.279034 3 C s 126 7.781645 5 C s
39 -5.614883 2 C s 155 -5.534699 6 C s
97 -5.092133 4 C s 130 -3.553578 5 C s
93 3.097853 4 C s 41 -3.009975 2 C py
122 -2.803368 5 C s 70 -2.442197 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426972D+00
MO Center= 1.6D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.335662 4 C s 128 -4.586129 5 C py
126 -4.293843 5 C s 72 -4.062005 3 C s
99 -4.058619 4 C py 143 3.025122 5 C dyy
93 -2.715200 4 C s 111 -2.718865 4 C dxx
102 -2.607417 4 C px 132 2.550114 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433540D+00
MO Center= -8.2D-01, 1.1D+00, 5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.617988 3 C s 101 -4.490010 4 C s
39 -3.453074 2 C s 40 -3.315290 2 C px
69 2.918408 3 C px 10 -2.713779 1 O s
43 2.587008 2 C s 98 2.523072 4 C px
170 -2.482843 6 C dxy 184 2.244653 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508681D+00
MO Center= 4.7D-01, 4.3D-01, -6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.494556 2 C s 159 -7.318365 6 C s
155 5.962216 6 C s 188 -5.703537 7 C s
39 -5.362082 2 C s 126 -4.977487 5 C s
130 4.967484 5 C s 41 -4.486020 2 C py
128 4.507628 5 C py 69 -4.409483 3 C px
Vector 239 Occ=0.000000D+00 E= 4.535330D+00
MO Center= 7.5D-01, 7.2D-02, -8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.527406 3 C s 130 -4.670566 5 C s
41 -4.598651 2 C py 128 4.385814 5 C py
274 4.241393 13 H s 83 4.155224 3 C dxy
185 4.118806 7 C px 98 -4.053979 4 C px
73 3.788796 3 C px 69 -3.747937 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580392D+00
MO Center= 4.7D-01, 7.7D-02, -6.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.045448 11 H s 112 -5.230736 4 C dxy
114 -5.151573 4 C dyy 264 -4.284330 12 H s
140 4.180285 5 C dxx 244 -4.025752 10 H s
184 -3.989813 7 C s 83 -3.824138 3 C dxy
85 3.298563 3 C dyy 159 -3.114153 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730601D+00
MO Center= 3.2D-01, 2.4D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.530384 7 C s 39 7.469809 2 C s
56 -7.093338 2 C dyy 93 -6.192720 4 C s
122 6.223184 5 C s 199 -6.041440 7 C dxy
64 5.846912 3 C s 151 -5.564393 6 C s
126 -5.484273 5 C s 68 -5.413432 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839414D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.900034 4 C s 126 2.649327 5 C s
244 2.596057 10 H s 159 2.486361 6 C s
264 -2.368035 12 H s 188 -2.163404 7 C s
83 2.150405 3 C dxy 68 -2.041269 3 C s
160 -2.006216 6 C px 189 -1.927355 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881875D+00
MO Center= 4.1D-01, 7.9D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.640934 3 C s 188 -4.722974 7 C s
155 -4.472333 6 C s 43 4.339841 2 C s
130 4.104243 5 C s 170 3.692040 6 C dxy
83 -3.312898 3 C dxy 40 -2.493930 2 C px
101 -2.479581 4 C s 274 2.223194 13 H s
Vector 244 Occ=0.000000D+00 E= 5.069067D+00
MO Center= 9.2D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.956056 6 C dxy 39 -2.191490 2 C s
274 1.993834 13 H s 264 -1.956546 12 H s
35 1.741685 2 C s 199 1.727651 7 C dxy
130 -1.700441 5 C s 254 -1.686281 11 H s
101 -1.621314 4 C s 85 -1.564092 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187611D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517127 1 O pz 5 -1.221397 1 O pz
13 -1.071504 1 O pz 46 -0.771737 2 C pz
17 0.548183 1 O pz 212 0.387082 8 O pz
75 0.377092 3 C pz 191 0.336986 7 C pz
208 -0.326152 8 O pz 42 0.302173 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231087D+00
MO Center= 4.9D-01, 5.6D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.592685 2 C s 159 -4.998685 6 C s
189 2.071444 7 C px 37 -1.925811 2 C py
54 -1.841171 2 C dxy 66 -1.631725 3 C py
190 -1.401229 7 C py 131 -1.353906 5 C px
199 1.299802 7 C dxy 74 1.237102 3 C py
Vector 247 Occ=0.000000D+00 E= 5.256416D+00
MO Center= 9.8D-01, 9.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.160315 5 C s 73 -1.669941 3 C px
161 -1.654593 6 C py 131 -1.468415 5 C px
65 1.451833 3 C px 83 -1.403434 3 C dxy
94 1.382580 4 C px 74 1.281812 3 C py
112 -1.283643 4 C dxy 64 1.202171 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314626D+00
MO Center= -8.5D-01, -1.9D+00, 6.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541569 8 O pz 191 -1.345728 7 C pz
208 -1.231316 8 O pz 46 1.082341 2 C pz
216 -1.059538 8 O pz 220 0.708217 8 O pz
162 0.686733 6 C pz 75 -0.549228 3 C pz
9 -0.430584 1 O pz 187 0.413537 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363877D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.140869 2 C s 114 -3.853963 4 C dyy
159 -3.644715 6 C s 140 3.322954 5 C dxx
254 2.940926 11 H s 83 -2.602239 3 C dxy
85 2.493694 3 C dyy 170 2.501952 6 C dxy
264 -2.328446 12 H s 93 -2.250804 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383495D+00
MO Center= 1.2D+00, 1.3D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.020255 5 C dxx 112 3.816830 4 C dxy
264 3.263203 12 H s 254 -2.949995 11 H s
172 2.852313 6 C dyy 43 2.515041 2 C s
159 -2.454038 6 C s 122 -2.135976 5 C s
141 -2.061408 5 C dxy 114 2.035395 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641420D+00
MO Center= -5.0D-01, -1.5D+00, 3.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.872971 7 C s 43 4.095452 2 C s
185 -3.922894 7 C px 189 3.733897 7 C px
159 -3.677410 6 C s 41 3.582946 2 C py
160 3.479105 6 C px 72 -3.392074 3 C s
156 -3.286342 6 C px 155 2.374985 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904590D+00
MO Center= -1.9D+00, 3.1D-01, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.916893 7 C s 186 3.124042 7 C py
40 -2.986330 2 C px 155 -2.762654 6 C s
68 2.691880 3 C s 188 -2.653256 7 C s
39 -2.465570 2 C s 83 -2.393181 3 C dxy
43 2.339722 2 C s 69 2.108330 3 C px
Vector 253 Occ=0.000000D+00 E= 6.271147D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.106895 3 C dxy 72 2.028868 3 C s
188 -1.967006 7 C s 56 -1.862407 2 C dyy
68 -1.858186 3 C s 159 1.828339 6 C s
101 -1.619242 4 C s 7 -1.439664 1 O px
97 1.393335 4 C s 8 1.367686 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535095D+00
MO Center= -7.7D-01, -1.5D+00, 5.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.616886 3 C s 199 -4.514968 7 C dxy
39 4.275211 2 C s 101 4.014555 4 C s
155 3.900115 6 C s 43 -3.717634 2 C s
184 -3.339514 7 C s 40 3.305833 2 C px
170 -2.987969 6 C dxy 126 -2.848964 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037689D+00
MO Center= -1.4D+00, -1.1D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.321781 8 O dxz 22 1.268923 1 O dyz
28 -0.752711 1 O dyz 225 -0.676799 8 O dyz
229 -0.674603 8 O dxz 231 0.341078 8 O dyz
200 0.298457 7 C dxz 242 0.178581 9 H pz
171 0.162468 6 C dxz 13 -0.136895 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069537D+00
MO Center= -1.6D+00, -7.0D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.475088 1 O dyz 223 -0.977015 8 O dxz
28 -0.911263 1 O dyz 225 0.759346 8 O dyz
57 0.562154 2 C dyz 229 0.519780 8 O dxz
20 0.409916 1 O dxz 231 -0.410223 8 O dyz
200 -0.395130 7 C dxz 84 0.303045 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094249D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.852416 1 O dxz 26 -1.186451 1 O dxz
55 -0.567736 2 C dxz 223 0.459281 8 O dxz
22 -0.377631 1 O dyz 225 0.314055 8 O dyz
229 -0.255254 8 O dxz 28 0.250373 1 O dyz
13 -0.241428 1 O pz 86 -0.235506 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143566D+00
MO Center= -7.5D-01, -2.1D+00, 5.6D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.337235 7 C dxy 170 1.881089 6 C dxy
130 1.462432 5 C s 56 1.437024 2 C dyy
68 -1.193277 3 C s 126 -1.173002 5 C s
83 -1.145060 3 C dxy 198 -1.083959 7 C dxx
112 -1.035396 4 C dxy 226 0.947191 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295766D+00
MO Center= -8.6D-01, -1.9D+00, 6.5D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.689868 8 O dyz 231 -1.221829 8 O dyz
223 0.932688 8 O dxz 202 -0.850327 7 C dyz
229 -0.673384 8 O dxz 55 0.550253 2 C dxz
20 -0.539404 1 O dxz 200 -0.494254 7 C dxz
216 -0.476280 8 O pz 26 0.432408 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398375D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.179347 1 O s 184 -1.736365 7 C s
54 1.643800 2 C dxy 12 1.585855 1 O py
188 1.493200 7 C s 234 -1.368664 9 H s
19 -1.347001 1 O dxy 39 -1.329190 2 C s
101 -1.305328 4 C s 25 1.193195 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507889D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.600322 1 O s 40 2.156768 2 C px
35 -2.053370 2 C s 68 -1.956126 3 C s
11 1.804445 1 O px 53 -1.784033 2 C dxx
244 -1.556922 10 H s 130 1.502675 5 C s
85 1.434765 3 C dyy 64 1.395345 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571253D+00
MO Center= -1.2D+00, -1.3D+00, 9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.560862 6 C s 54 2.491943 2 C dxy
201 1.562724 7 C dyy 43 -1.370767 2 C s
101 -1.321791 4 C s 155 -1.220569 6 C s
198 -1.212363 7 C dxx 39 1.136542 2 C s
25 1.128273 1 O dxy 19 -1.111160 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634983D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.669999 8 O s 184 3.812923 7 C s
155 -3.426917 6 C s 39 -3.236156 2 C s
10 -3.111981 1 O s 186 3.104241 7 C py
43 -2.483776 2 C s 101 2.428742 4 C s
126 2.155236 5 C s 234 2.046406 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721524D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.840523 8 O s 68 6.107515 3 C s
155 -5.718842 6 C s 39 -5.592700 2 C s
184 4.862449 7 C s 40 -4.582199 2 C px
186 4.307460 7 C py 130 -3.995802 5 C s
10 -3.870375 1 O s 188 3.711624 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777741D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.824887 4 C s 64 3.606108 3 C s
122 3.536513 5 C s 39 2.829849 2 C s
97 2.734976 4 C s 151 2.480631 6 C s
126 2.238667 5 C s 155 2.073690 6 C s
101 1.969880 4 C s 35 1.853943 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883171D+00
MO Center= 4.7D-01, 3.6D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.944544 3 C s 39 3.861440 2 C s
151 -3.481775 6 C s 122 -3.295667 5 C s
35 3.228220 2 C s 126 -2.848544 5 C s
68 2.101792 3 C s 155 -1.916731 6 C s
81 -1.706049 3 C dzz 76 -1.691683 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932050D+00
MO Center= 2.8D-01, -2.0D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.660289 7 C s 93 -3.221262 4 C s
39 3.071300 2 C s 184 2.870682 7 C s
151 2.797794 6 C s 35 2.684746 2 C s
155 2.583642 6 C s 101 2.385902 4 C s
188 2.301038 7 C s 195 -2.087696 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090166D+00
MO Center= 5.7D-01, 1.5D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.075734 7 C s 188 -5.455587 7 C s
97 5.142911 4 C s 101 -4.582696 4 C s
39 -3.648855 2 C s 180 3.458890 7 C s
93 3.275713 4 C s 43 3.198898 2 C s
155 -3.106526 6 C s 130 3.028432 5 C s
Vector 269 Occ=0.000000D+00 E= 9.133977D+00
MO Center= 4.9D-01, 3.3D-01, -6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.166085 6 C s 43 -6.022185 2 C s
68 -5.928971 3 C s 130 -5.693380 5 C s
39 5.664548 2 C s 155 -4.768756 6 C s
126 4.458990 5 C s 72 3.687851 3 C s
64 -2.875883 3 C s 45 2.834195 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231481D+00
MO Center= 6.8D-01, 3.3D-01, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.850158 4 C s 126 -6.817849 5 C s
68 -6.763516 3 C s 184 -6.727126 7 C s
155 6.456217 6 C s 39 6.358236 2 C s
130 3.096852 5 C s 101 -2.855553 4 C s
188 -2.777965 7 C s 43 2.608611 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791317D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.813157 1 O s 10 5.399414 1 O s
43 3.880986 2 C s 209 3.684238 8 O s
159 -3.048078 6 C s 213 3.051243 8 O s
18 -2.917416 1 O dxx 23 -2.925987 1 O dzz
21 -2.907749 1 O dyy 14 -2.803438 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808507D+01
MO Center= -1.1D+00, -1.6D+00, 8.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.598094 8 O s 209 6.486775 8 O s
39 -4.924738 2 C s 10 -4.446340 1 O s
184 4.289045 7 C s 155 -3.991224 6 C s
68 3.670759 3 C s 6 -3.447540 1 O s
186 3.412846 7 C py 126 3.075737 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478966D+01
MO Center= 7.6D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.159355 2 C s 151 2.986949 6 C s
155 2.967121 6 C s 93 2.924909 4 C s
64 2.681841 3 C s 122 2.681949 5 C s
97 2.657894 4 C s 68 2.536821 3 C s
126 2.528950 5 C s 184 2.380352 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594818D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.580597 4 C s 155 -5.077510 6 C s
151 -4.219871 6 C s 93 3.827810 4 C s
101 -3.728395 4 C s 188 -3.429343 7 C s
147 3.129938 6 C s 89 -2.952959 4 C s
159 2.828544 6 C s 64 2.231674 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599946D+01
MO Center= 2.1D-01, 7.8D-01, -3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.506878 6 C s 68 6.138268 3 C s
184 -5.590964 7 C s 155 4.543726 6 C s
64 4.368794 3 C s 72 -4.094350 3 C s
101 4.057022 4 C s 60 -3.447998 3 C s
126 -3.348704 5 C s 97 -3.307123 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603564D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.351851 5 C s 43 5.851963 2 C s
130 5.636923 5 C s 184 5.468750 7 C s
122 -4.397907 5 C s 188 -4.181543 7 C s
180 3.661169 7 C s 118 3.446892 5 C s
39 -3.099036 2 C s 176 -2.912696 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613814D+01
MO Center= -1.1D-01, 2.8D-01, -9.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.970886 2 C s 130 -6.045867 5 C s
188 5.402920 7 C s 43 -5.348561 2 C s
35 4.422025 2 C s 31 -3.604759 2 C s
155 -3.304390 6 C s 101 3.083278 4 C s
53 -2.868438 2 C dxx 97 -2.851688 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666211D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.164241 2 C s 184 -4.905645 7 C s
68 -4.301660 3 C s 64 -3.173698 3 C s
35 3.131882 2 C s 155 2.939481 6 C s
180 -2.822900 7 C s 151 2.778481 6 C s
97 2.734196 4 C s 122 -2.730936 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725257D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.476197 8 O s 209 3.866245 8 O s
6 3.591779 1 O s 10 3.521550 1 O s
205 -3.253886 8 O s 43 3.207414 2 C s
2 -2.862344 1 O s 159 -2.633372 6 C s
14 -2.306467 1 O s 188 2.151415 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813055D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.275641 8 O s 10 6.240322 1 O s
39 5.601875 2 C s 184 -4.343197 7 C s
43 4.076966 2 C s 68 -4.072471 3 C s
155 4.069322 6 C s 6 3.858526 1 O s
186 -3.382696 7 C py 40 3.349464 2 C px
center of mass
--------------
x = -0.06277582 y = -0.07753892 z = -0.02936649
moments of inertia (a.u.)
------------------
603.071478761549 -100.899843044377 64.022685538203
-100.899843044377 728.629314269333 10.092367376395
64.022685538203 10.092367376395 1320.352223788725
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304191 0.275335 0.275335 -0.246478
1 0 1 0 2.099265 1.025677 1.025677 0.047912
1 0 0 1 0.000419 0.990144 0.990144 -1.979870
2 2 0 0 -42.719287 -222.126019 -222.126019 401.532750
2 1 1 0 -7.547355 -26.897037 -26.897037 46.246719
2 1 0 1 0.268469 17.892827 17.892827 -35.517186
2 0 2 0 -48.027426 -188.376367 -188.376367 328.725307
2 0 1 1 0.626402 2.656532 2.656532 -4.686662
2 0 0 2 -39.981164 -21.597780 -21.597780 3.214396
Line search:
step= 1.00 grad=-2.6D-06 hess= 9.3D-07 energy= -382.252767 mode=accept
new step= 1.00 predicted energy= -382.252767
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.20726027 0.24353372 0.17411374
2 C 6.0000 -0.82016224 0.27737073 0.05204796
3 C 6.0000 -0.14342220 1.47940533 -0.00792664
4 C 6.0000 1.25534262 1.53705056 -0.12971683
5 C 6.0000 1.94870437 0.33055749 -0.19210008
6 C 6.0000 1.27865781 -0.88666672 -0.13334059
7 C 6.0000 -0.14677470 -1.00640968 -0.00358196
8 O 8.0000 -0.76365014 -2.11004815 0.05656613
9 H 1.0000 -2.50865692 1.15568324 0.19487892
10 H 1.0000 -0.71603485 2.40503121 0.04366524
11 H 1.0000 1.76664286 2.48980729 -0.17337404
12 H 1.0000 3.03040382 0.33790481 -0.28804704
13 H 1.0000 1.83042405 -1.81880370 -0.18255534
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.1215510840
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2464776422 0.0479116048 -1.9798698857
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11924E-06
Largest S eigenvalue : 6.78612E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.79D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 285.8
Time prior to 1st pass: 285.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527667537 -7.19D+02 5.40D-06 2.44D-08 287.4
d= 0,ls=0.0,diis 2 -382.2527667461 7.62D-09 1.27D-05 9.49D-08 289.0
d= 0,ls=0.0,diis 3 -382.2527667056 4.05D-08 9.99D-06 4.63D-07 290.6
Total DFT energy = -382.252766705552
One electron energy = -1198.375113481453
Coulomb energy = 530.870570602588
Exchange-Corr. energy = -51.869774910643
Nuclear repulsion energy = 337.121551083956
Numeric. integr. density = 57.999997112433
Total iterative time = 4.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899667D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463273 1 O s
10 0.038675 1 O s 43 0.030298 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887387D+01
MO Center= -7.6D-01, -2.1D+00, 5.7D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045645 8 O s 39 -0.025788 2 C s
155 -0.025074 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005325D+01
MO Center= -8.2D-01, 2.8D-01, 5.2D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565173 2 C s 31 0.452670 2 C s
39 0.059305 2 C s 35 0.033846 2 C s
188 0.028757 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004250D+01
MO Center= -1.5D-01, -1.0D+00, -3.6D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565188 7 C s 176 0.452860 7 C s
184 0.051018 7 C s 180 0.034672 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001406D+01
MO Center= -1.4D-01, 1.5D+00, -8.0D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565037 3 C s 60 0.452624 3 C s
159 -0.045710 6 C s 68 0.042184 3 C s
64 0.038589 3 C s 155 0.027500 6 C s
101 0.026805 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000837D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564625 5 C s 118 0.452361 5 C s
126 0.046946 5 C s 130 -0.043981 5 C s
43 -0.042239 2 C s 122 0.036798 5 C s
188 0.030467 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000158D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564563 4 C s 89 0.452281 4 C s
97 0.044130 4 C s 93 0.037941 4 C s
188 -0.035160 7 C s 101 -0.033362 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987006D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044408 6 C s 151 0.036815 6 C s
159 -0.025357 6 C s
Vector 9 Occ=2.000000D+00 E=-8.944535D-01
MO Center= -2.0D+00, 3.8D-01, 1.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508274 1 O s 10 0.350054 1 O s
2 -0.172170 1 O s 35 0.129401 2 C s
39 0.123528 2 C s 1 -0.111612 1 O s
233 0.093484 9 H s 40 0.070020 2 C px
68 -0.067725 3 C s 36 -0.066518 2 C px
Vector 10 Occ=2.000000D+00 E=-7.910634D-01
MO Center= -5.7D-01, -1.7D+00, 3.7D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459574 8 O s 213 0.358309 8 O s
180 0.208411 7 C s 184 0.168524 7 C s
205 -0.159274 8 O s 204 -0.103273 8 O s
176 -0.097320 7 C s 39 -0.092813 2 C s
211 0.090846 8 O py 151 0.084634 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677410D-01
MO Center= 6.9D-01, 6.0D-01, -8.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248608 4 C s 64 0.245107 3 C s
122 0.238534 5 C s 151 0.168806 6 C s
35 0.156936 2 C s 209 -0.107711 8 O s
97 0.097200 4 C s 213 -0.097559 8 O s
89 -0.093889 4 C s 60 -0.089934 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705598D-01
MO Center= 6.0D-01, 4.0D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268717 3 C s 122 -0.263512 5 C s
151 -0.238731 6 C s 35 0.210350 2 C s
155 -0.108787 6 C s 68 0.107579 3 C s
6 -0.101543 1 O s 60 -0.101989 3 C s
118 0.097211 5 C s 126 -0.095920 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433344D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272131 4 C s 35 -0.219145 2 C s
180 -0.219032 7 C s 151 -0.180141 6 C s
209 0.161415 8 O s 213 0.145295 8 O s
39 -0.110440 2 C s 155 -0.109996 6 C s
89 -0.100761 4 C s 182 -0.097030 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537290D-01
MO Center= -3.1D-01, 3.1D-01, 7.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210267 2 C s 151 0.194718 6 C s
64 0.188172 3 C s 68 0.157126 3 C s
35 -0.155234 2 C s 189 0.155035 7 C px
188 0.149130 7 C s 7 -0.138706 1 O px
159 -0.135787 6 C s 8 0.129990 1 O py
Vector 15 Occ=2.000000D+00 E=-4.159768D-01
MO Center= 5.5D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226363 7 C s 93 0.201951 4 C s
122 -0.195311 5 C s 65 0.125179 3 C px
152 -0.123973 6 C px 37 -0.121874 2 C py
209 -0.121882 8 O s 213 -0.104666 8 O s
264 -0.104501 12 H s 35 -0.102842 2 C s
Vector 16 Occ=2.000000D+00 E=-3.715086D-01
MO Center= -2.3D-01, 4.8D-01, -4.6D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161194 1 O px 36 -0.150059 2 C px
151 0.146581 6 C s 8 -0.144738 1 O py
130 0.133317 5 C s 66 0.131926 3 C py
234 -0.124979 9 H s 11 0.118691 1 O px
95 0.115610 4 C py 274 0.112957 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204410D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157851 4 C px 123 0.149686 5 C px
180 0.138769 7 C s 65 -0.135059 3 C px
254 0.129331 11 H s 188 0.123035 7 C s
8 0.119110 1 O py 264 0.118484 12 H s
90 0.113227 4 C px 119 0.108021 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006426D-01
MO Center= 6.9D-03, 3.6D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160874 2 C py 66 -0.147139 3 C py
7 0.144399 1 O px 11 0.114814 1 O px
181 0.115032 7 C px 180 -0.113944 7 C s
93 0.112331 4 C s 33 0.111712 2 C py
244 -0.106800 10 H s 62 -0.104524 3 C py
Vector 19 Occ=2.000000D+00 E=-2.638997D-01
MO Center= 5.3D-01, 3.8D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.148950 6 C px 66 0.145399 3 C py
244 0.140673 10 H s 35 -0.131026 2 C s
95 -0.122556 4 C py 274 -0.115613 13 H s
130 0.112565 5 C s 243 0.110600 10 H s
36 -0.107635 2 C px 180 0.106679 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453839D-01
MO Center= -1.1D+00, 1.4D-01, 7.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267880 1 O pz 13 0.231596 1 O pz
38 0.196696 2 C pz 5 0.183097 1 O pz
183 0.129831 7 C pz 34 0.127026 2 C pz
67 0.109991 3 C pz 42 0.108059 2 C pz
179 0.082915 7 C pz 212 0.081510 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434414D-01
MO Center= 4.0D-01, 2.1D-01, -5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168256 1 O py 153 0.166046 6 C py
10 -0.163177 1 O s 124 -0.138301 5 C py
123 -0.123950 5 C px 159 0.122913 6 C s
6 -0.120321 1 O s 12 0.120351 1 O py
4 0.118317 1 O py 95 0.116897 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213433D-01
MO Center= -8.2D-01, -6.0D-01, 5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271120 4 C s 188 -0.267800 7 C s
43 0.250938 2 C s 211 -0.206452 8 O py
213 0.195219 8 O s 8 -0.179009 1 O py
209 0.150623 8 O s 215 -0.149964 8 O py
10 0.145751 1 O s 207 -0.145224 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960954D-01
MO Center= 8.0D-01, -4.3D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152281 4 C px 181 0.148953 7 C px
123 0.145363 5 C px 65 0.140365 3 C px
152 -0.132404 6 C px 156 -0.123291 6 C px
264 0.120245 12 H s 7 0.117269 1 O px
211 -0.114038 8 O py 274 -0.112558 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813080D-01
MO Center= -6.8D-02, -4.4D-01, -1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167614 7 C py 211 -0.167078 8 O py
37 -0.150502 2 C py 213 0.143492 8 O s
210 -0.134465 8 O px 124 0.131943 5 C py
153 -0.130113 6 C py 207 -0.119315 8 O py
215 -0.119460 8 O py 178 0.116566 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793683D-01
MO Center= -3.6D-01, -1.3D-01, 1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270127 1 O pz 13 0.244128 1 O pz
5 0.185438 1 O pz 125 -0.141839 5 C pz
183 -0.142408 7 C pz 154 -0.139993 6 C pz
212 -0.128495 8 O pz 96 -0.113807 4 C pz
216 -0.109032 8 O pz 158 -0.102903 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433591D-01
MO Center= 2.0D-01, -2.8D-01, -3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241943 8 O pz 216 0.213987 8 O pz
96 -0.184328 4 C pz 183 0.171132 7 C pz
208 0.166297 8 O pz 67 -0.144977 3 C pz
100 -0.138892 4 C pz 125 -0.127550 5 C pz
92 -0.121843 4 C pz 71 -0.114900 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.368098D-02
MO Center= 3.8D-01, 3.6D-01, -5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219401 3 C pz 71 0.197205 3 C pz
125 -0.193770 5 C pz 154 -0.185587 6 C pz
129 -0.173605 5 C pz 9 -0.164466 1 O pz
13 -0.159078 1 O pz 158 -0.156395 6 C pz
63 0.146374 3 C pz 38 0.140027 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.373789D-02
MO Center= -5.7D-01, -1.8D+00, 3.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.998041 2 C s 159 -0.918823 6 C s
189 0.459430 7 C px 210 0.343825 8 O px
214 0.334502 8 O px 190 -0.279072 7 C py
160 0.256237 6 C px 72 -0.242397 3 C s
206 0.240575 8 O px 130 0.219289 5 C s
Vector 29 Occ=2.000000D+00 E=-6.381811D-03
MO Center= 8.3D-02, -3.8D-01, -2.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248604 8 O pz 216 0.237795 8 O pz
100 0.203535 4 C pz 42 -0.197285 2 C pz
96 0.192779 4 C pz 38 -0.177321 2 C pz
158 -0.174845 6 C pz 208 0.171388 8 O pz
154 -0.164495 6 C pz 162 -0.145742 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472154D-02
MO Center= -7.9D-01, 3.3D+00, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.852542 2 C s 246 -3.578694 10 H s
130 3.239147 5 C s 256 -2.437757 11 H s
159 -2.405155 6 C s 74 2.056886 3 C py
101 1.891650 4 C s 73 -1.601302 3 C px
72 1.452844 3 C s 188 -1.370280 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050280D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.003955 7 C s 159 5.528041 6 C s
130 4.355500 5 C s 160 -3.985509 6 C px
266 -3.849828 12 H s 189 -3.674709 7 C px
256 -3.674558 11 H s 72 3.059403 3 C s
43 -2.930549 2 C s 131 2.921778 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189264D-01
MO Center= 2.0D+00, 9.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.941070 7 C s 43 -7.630286 2 C s
256 5.868939 11 H s 101 5.747811 4 C s
102 -5.583081 4 C px 131 5.359960 5 C px
266 -5.374834 12 H s 130 -4.351689 5 C s
103 -4.198701 4 C py 72 -4.057411 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350521D-01
MO Center= 1.1D+00, -6.5D-02, -1.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.304695 2 C s 159 -10.405254 6 C s
130 9.869341 5 C s 276 -7.731086 13 H s
246 -7.214582 10 H s 161 -6.669150 6 C py
131 -6.127895 5 C px 44 6.004969 2 C px
45 -5.808483 2 C py 73 -5.527065 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493688D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.290785 5 C s 72 7.660131 3 C s
266 -7.032672 12 H s 256 6.980367 11 H s
43 -6.772239 2 C s 103 -6.534865 4 C py
131 6.567016 5 C px 246 -6.089046 10 H s
276 5.783826 13 H s 160 -3.976130 6 C px
Vector 35 Occ=0.000000D+00 E= 1.571982D-01
MO Center= 2.6D-01, 5.3D-01, -4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.307540 3 C pz 46 -0.759314 2 C pz
162 0.716238 6 C pz 133 -0.512402 5 C pz
104 -0.462544 4 C pz 42 -0.367485 2 C pz
158 0.253366 6 C pz 17 0.220953 1 O pz
38 -0.214372 2 C pz 71 0.201750 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.782079D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.001994 4 C pz 133 -1.581123 5 C pz
75 -0.956285 3 C pz 162 0.448212 6 C pz
187 0.302834 7 C pz 129 -0.246329 5 C pz
100 0.197170 4 C pz 183 0.193309 7 C pz
46 0.192317 2 C pz 125 -0.183937 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852666D-01
MO Center= -6.7D-01, -3.7D-01, 9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.023646 6 C s 101 -8.090143 4 C s
130 -7.568571 5 C s 44 -5.620472 2 C px
73 5.500968 3 C px 188 4.384961 7 C s
45 3.956654 2 C py 161 3.847451 6 C py
246 3.517473 10 H s 72 3.283708 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888883D-01
MO Center= 1.4D+00, 1.2D+00, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.876730 5 C pz 188 -0.746019 7 C s
75 0.606110 3 C pz 101 -0.543219 4 C s
130 0.369046 5 C s 46 -0.354293 2 C pz
100 -0.308946 4 C pz 162 -0.292030 6 C pz
43 0.260934 2 C s 104 0.261544 4 C pz
Vector 39 Occ=0.000000D+00 E= 2.005546D-01
MO Center= -1.6D+00, 5.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.179881 4 C s 188 28.769345 7 C s
43 -17.238486 2 C s 159 -15.240901 6 C s
73 -12.695062 3 C px 72 -10.594037 3 C s
130 -10.484165 5 C s 189 9.483776 7 C px
102 -9.121139 4 C px 44 -6.800451 2 C px
Vector 40 Occ=0.000000D+00 E= 2.118186D-01
MO Center= 3.9D-02, 4.2D-01, -5.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.992723 2 C s 130 15.755473 5 C s
188 -15.566085 7 C s 101 -11.126173 4 C s
131 -7.562531 5 C px 44 6.175732 2 C px
103 6.039631 4 C py 190 -5.486734 7 C py
102 5.089113 4 C px 256 -4.469482 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126826D-01
MO Center= 6.5D-01, 4.2D-01, -9.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.546229 3 C pz 43 0.991401 2 C s
162 -0.971260 6 C pz 188 -0.754396 7 C s
130 0.724180 5 C s 101 -0.654130 4 C s
104 -0.650257 4 C pz 131 -0.456890 5 C px
129 0.358996 5 C pz 103 0.335807 4 C py
Vector 42 Occ=0.000000D+00 E= 2.193003D-01
MO Center= 2.3D+00, 1.7D+00, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.235639 7 C s 159 -11.328223 6 C s
72 -10.285123 3 C s 160 9.119681 6 C px
189 7.359838 7 C px 102 -7.239128 4 C px
130 -7.239994 5 C s 256 6.520500 11 H s
266 5.652417 12 H s 132 5.525628 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219364D-01
MO Center= 4.2D-01, 2.9D+00, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.580732 5 C s 43 21.513593 2 C s
188 -20.919847 7 C s 159 -9.982348 6 C s
131 -8.745663 5 C px 103 7.381804 4 C py
246 -6.955194 10 H s 74 6.088657 3 C py
44 5.742058 2 C px 45 -5.490662 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295840D-01
MO Center= -4.1D-02, -6.9D-02, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.244657 2 C pz 104 -0.839852 4 C pz
162 0.507841 6 C pz 191 0.481055 7 C pz
100 0.360604 4 C pz 75 -0.331821 3 C pz
220 -0.270599 8 O pz 43 -0.236315 2 C s
158 -0.233551 6 C pz 133 -0.210479 5 C pz
Vector 45 Occ=0.000000D+00 E= 2.364996D-01
MO Center= 1.5D+00, 7.8D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.677792 2 C s 159 -18.082136 6 C s
131 -12.442786 5 C px 130 11.545283 5 C s
101 -9.507636 4 C s 188 -9.025693 7 C s
266 8.422909 12 H s 189 7.251961 7 C px
44 6.813437 2 C px 72 -6.782003 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417244D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.696108 5 C s 72 26.480224 3 C s
159 24.422700 6 C s 73 18.349172 3 C px
102 15.226467 4 C px 101 -15.006269 4 C s
160 -12.675204 6 C px 43 -11.545630 2 C s
45 11.278974 2 C py 44 -10.235868 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555273D-01
MO Center= 8.4D-01, -5.7D-02, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.873106 4 C pz 133 -2.683533 5 C pz
191 2.430342 7 C pz 46 -1.448589 2 C pz
75 -0.979879 3 C pz 187 -0.445114 7 C pz
100 -0.426556 4 C pz 129 0.411316 5 C pz
43 -0.407024 2 C s 220 -0.323059 8 O pz
Vector 48 Occ=0.000000D+00 E= 2.594354D-01
MO Center= 6.9D-01, 1.1D+00, -8.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.183173 3 C s 74 13.165141 3 C py
103 -13.174758 4 C py 43 13.038647 2 C s
101 -11.181293 4 C s 130 -11.151712 5 C s
246 -7.019150 10 H s 102 6.329792 4 C px
256 6.256167 11 H s 161 -5.861150 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603665D-01
MO Center= 5.7D-01, -3.8D-01, -6.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.312095 2 C s 72 -20.013722 3 C s
189 17.167406 7 C px 101 -16.482280 4 C s
130 15.702614 5 C s 132 15.304449 5 C py
102 -14.083920 4 C px 159 -12.813602 6 C s
160 10.318394 6 C px 190 -6.833168 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635970D-01
MO Center= 9.3D-02, 2.6D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.806397 3 C pz 46 3.634583 2 C pz
104 1.867531 4 C pz 162 -1.617921 6 C pz
133 0.619130 5 C pz 191 -0.547664 7 C pz
72 -0.532867 3 C s 71 0.493654 3 C pz
158 0.440301 6 C pz 43 0.430386 2 C s
Vector 51 Occ=0.000000D+00 E= 2.706001D-01
MO Center= 1.3D+00, 4.7D-02, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.161497 2 C s 160 9.932336 6 C px
131 -8.287628 5 C px 276 -7.979893 13 H s
266 7.169915 12 H s 159 -6.570858 6 C s
103 6.361183 4 C py 44 5.401203 2 C px
161 -5.223103 6 C py 256 -5.033361 11 H s
Vector 52 Occ=0.000000D+00 E= 2.752003D-01
MO Center= 4.7D-01, 4.1D-01, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.193238 4 C s 159 -13.789582 6 C s
130 -12.181755 5 C s 103 -10.237725 4 C py
72 9.921589 3 C s 43 -9.032137 2 C s
132 -7.464657 5 C py 131 6.198813 5 C px
188 5.785388 7 C s 256 5.730347 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811932D-01
MO Center= 4.4D-01, -5.0D-01, -2.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.090276 7 C pz 46 7.461958 2 C pz
162 6.853826 6 C pz 133 -5.825740 5 C pz
75 -5.774775 3 C pz 104 5.268090 4 C pz
130 1.661665 5 C s 131 -1.147384 5 C px
72 -1.114621 3 C s 189 -1.035428 7 C px
Vector 54 Occ=0.000000D+00 E= 2.844933D-01
MO Center= 2.9D-01, 2.1D-02, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.845228 5 C s 72 -18.179889 3 C s
102 -9.164070 4 C px 188 -9.074894 7 C s
161 -8.750921 6 C py 159 8.683680 6 C s
131 -8.037659 5 C px 103 7.942440 4 C py
43 -7.535358 2 C s 132 7.563165 5 C py
Vector 55 Occ=0.000000D+00 E= 3.055571D-01
MO Center= 6.1D-01, -2.7D-01, -7.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.135929 6 C s 43 62.354087 2 C s
72 36.182020 3 C s 130 -32.972355 5 C s
102 29.990030 4 C px 189 27.771343 7 C px
132 -25.056145 5 C py 73 16.129805 3 C px
190 -15.631331 7 C py 103 -14.905489 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154413D-01
MO Center= 1.2D+00, -6.6D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.818408 4 C s 188 -49.369641 7 C s
159 -45.290706 6 C s 132 -42.528668 5 C py
130 40.235207 5 C s 160 -37.507713 6 C px
43 -30.669329 2 C s 161 -27.419012 6 C py
73 -15.098159 3 C px 45 -13.727786 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267271D-01
MO Center= 1.1D-01, 1.9D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.031491 4 C s 130 -44.172559 5 C s
188 39.306416 7 C s 43 -26.241311 2 C s
159 -25.808542 6 C s 103 -14.963994 4 C py
72 12.105801 3 C s 132 -9.632378 5 C py
131 9.544911 5 C px 189 8.343083 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385167D-01
MO Center= 1.5D-01, 3.2D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.156872 7 C s 72 -50.215708 3 C s
160 35.148649 6 C px 159 -30.102862 6 C s
132 29.733866 5 C py 102 -28.290292 4 C px
189 27.197216 7 C px 101 18.736360 4 C s
73 -16.943420 3 C px 161 13.206919 6 C py
Vector 59 Occ=0.000000D+00 E= 3.457931D-01
MO Center= 1.0D-01, 4.2D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.243765 5 C s 43 43.112995 2 C s
159 -32.859848 6 C s 72 -29.763593 3 C s
188 -27.880810 7 C s 73 -21.503385 3 C px
44 19.663138 2 C px 45 -17.327765 2 C py
131 -11.627464 5 C px 103 11.404456 4 C py
Vector 60 Occ=0.000000D+00 E= 3.497963D-01
MO Center= 4.7D-01, -1.1D-02, -6.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.317187 5 C pz 104 2.165865 4 C pz
162 1.906676 6 C pz 75 -1.776152 3 C pz
46 0.832229 2 C pz 188 -0.709538 7 C s
158 -0.693841 6 C pz 191 -0.690466 7 C pz
187 0.670230 7 C pz 129 0.650620 5 C pz
Vector 61 Occ=0.000000D+00 E= 3.626164D-01
MO Center= -4.1D-01, 8.6D-01, -1.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.570055 7 C s 43 50.449731 2 C s
101 -38.798334 4 C s 72 21.533767 3 C s
130 18.672942 5 C s 102 17.526994 4 C px
73 15.166272 3 C px 44 14.309955 2 C px
159 -13.071108 6 C s 132 -11.329555 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811274D-01
MO Center= -1.7D+00, -1.2D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.719569 2 C pz 17 -2.194825 1 O pz
75 -1.731069 3 C pz 191 -1.211152 7 C pz
188 -0.871093 7 C s 101 -0.798395 4 C s
72 0.725222 3 C s 43 0.624487 2 C s
13 0.560953 1 O pz 220 -0.558076 8 O pz
Vector 63 Occ=0.000000D+00 E= 3.947168D-01
MO Center= -8.5D-02, 5.3D-01, -7.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.718540 7 C s 72 34.925653 3 C s
73 21.938697 3 C px 102 18.933716 4 C px
132 -17.882214 5 C py 160 -17.082939 6 C px
101 -15.743024 4 C s 43 14.195878 2 C s
161 -9.842358 6 C py 189 -8.473319 7 C px
Vector 64 Occ=0.000000D+00 E= 4.129984D-01
MO Center= 3.4D-01, 1.0D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.925256 7 C s 72 -28.538160 3 C s
43 -25.702660 2 C s 132 25.436305 5 C py
102 -22.775521 4 C px 159 20.156767 6 C s
160 19.016082 6 C px 130 -13.965593 5 C s
74 -11.147997 3 C py 44 -6.417650 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160591D-01
MO Center= 9.8D-01, 1.2D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.787459 4 C s 102 -13.612881 4 C px
159 -13.238995 6 C s 73 -12.705430 3 C px
43 -12.088672 2 C s 131 10.913263 5 C px
72 -10.628648 3 C s 130 9.815967 5 C s
188 9.351360 7 C s 256 8.425749 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225373D-01
MO Center= -3.0D-01, 1.4D+00, 6.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.834660 5 C s 103 20.211086 4 C py
188 -18.669458 7 C s 74 -16.831073 3 C py
72 -14.945022 3 C s 159 14.077046 6 C s
189 -10.795842 7 C px 256 -9.173202 11 H s
160 -9.082059 6 C px 43 -8.403746 2 C s
Vector 67 Occ=0.000000D+00 E= 4.356853D-01
MO Center= 6.5D-01, 2.3D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.705133 5 C s 43 26.019322 2 C s
72 -24.077027 3 C s 159 -21.530961 6 C s
73 -16.961512 3 C px 131 -15.667216 5 C px
45 -12.031933 2 C py 188 -11.942127 7 C s
102 -9.213316 4 C px 44 9.042535 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440438D-01
MO Center= 9.7D-01, -4.5D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.425308 5 C s 188 -13.890727 7 C s
43 12.548993 2 C s 159 -11.781243 6 C s
161 -11.738284 6 C py 131 -11.397459 5 C px
276 -8.170053 13 H s 45 -6.300076 2 C py
44 6.047179 2 C px 266 5.766410 12 H s
Vector 69 Occ=0.000000D+00 E= 4.543022D-01
MO Center= -1.4D-01, -1.6D+00, 4.7D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.757788 5 C s 72 -20.391816 3 C s
43 17.821472 2 C s 101 -15.881874 4 C s
132 13.147292 5 C py 102 -11.696883 4 C px
188 -11.430329 7 C s 44 10.350165 2 C px
131 -9.961998 5 C px 160 9.853562 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813470D-01
MO Center= -1.6D+00, -3.6D-01, 8.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.901107 1 O s 130 -6.390217 5 C s
43 -4.987461 2 C s 235 -4.658232 9 H s
72 3.405601 3 C s 132 -3.262786 5 C py
102 3.193853 4 C px 103 -3.066013 4 C py
190 -2.620827 7 C py 217 2.565408 8 O s
Vector 71 Occ=0.000000D+00 E= 4.815242D-01
MO Center= -1.0D+00, -1.7D+00, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.002693 7 C pz 46 -6.188205 2 C pz
162 -3.240592 6 C pz 220 -2.942799 8 O pz
75 2.857842 3 C pz 14 2.195334 1 O s
133 1.780191 5 C pz 104 -1.693892 4 C pz
17 1.636161 1 O pz 130 -1.010626 5 C s
Vector 72 Occ=0.000000D+00 E= 4.910774D-01
MO Center= -1.3D+00, -5.4D-01, 9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.179587 2 C s 101 -28.585785 4 C s
160 25.532675 6 C px 132 20.051639 5 C py
189 17.733477 7 C px 188 16.334331 7 C s
72 -16.240305 3 C s 190 -12.829874 7 C py
159 -10.983582 6 C s 14 -9.127112 1 O s
Vector 73 Occ=0.000000D+00 E= 4.970878D-01
MO Center= -9.0D-04, -9.1D-01, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.004621 4 C s 159 -39.622906 6 C s
103 -18.323738 4 C py 130 -15.899787 5 C s
188 14.168894 7 C s 189 14.183178 7 C px
45 -13.460147 2 C py 132 -13.194430 5 C py
161 -9.083740 6 C py 43 -7.884072 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061380D-01
MO Center= 4.7D-01, 1.8D-01, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.226751 2 C s 101 -27.926944 4 C s
188 -24.558118 7 C s 130 22.838843 5 C s
131 -13.295396 5 C px 103 9.622819 4 C py
190 -6.798633 7 C py 102 6.434063 4 C px
44 6.284163 2 C px 266 5.592720 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236148D-01
MO Center= 2.1D-02, -8.4D-03, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.707277 5 C s 188 -13.631203 7 C s
161 -13.301873 6 C py 189 -9.785616 7 C px
44 9.552376 2 C px 73 -7.845160 3 C px
101 6.524969 4 C s 45 -5.369309 2 C py
190 5.095845 7 C py 276 -4.854290 13 H s
Vector 76 Occ=0.000000D+00 E= 5.451016D-01
MO Center= 2.8D-01, -2.2D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.908320 7 C s 159 -20.083350 6 C s
101 19.680253 4 C s 189 12.765821 7 C px
73 -10.024129 3 C px 72 -9.760400 3 C s
45 -7.891568 2 C py 160 7.677970 6 C px
217 -5.508196 8 O s 102 -4.977478 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595409D-01
MO Center= 3.9D-01, 2.0D-01, -5.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.035032 7 C s 43 -30.309766 2 C s
130 -29.638277 5 C s 159 13.740622 6 C s
101 11.261484 4 C s 132 10.960646 5 C py
161 10.870197 6 C py 44 -9.979483 2 C px
72 -9.529848 3 C s 102 -9.303178 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703472D-01
MO Center= -1.8D-01, -7.6D-01, 3.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.086300 2 C s 159 -34.469140 6 C s
188 -14.655515 7 C s 189 14.134332 7 C px
190 -10.193569 7 C py 130 8.988258 5 C s
45 -7.408331 2 C py 132 -6.586675 5 C py
102 5.969676 4 C px 126 5.647786 5 C s
Vector 79 Occ=0.000000D+00 E= 5.959186D-01
MO Center= -2.0D-01, -2.4D-01, -5.5D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.120559 3 C s 14 -5.923405 1 O s
131 4.837129 5 C px 217 4.793085 8 O s
103 -4.428886 4 C py 39 4.278327 2 C s
74 4.296063 3 C py 44 -4.159316 2 C px
43 4.113385 2 C s 73 3.266399 3 C px
Vector 80 Occ=0.000000D+00 E= 6.007939D-01
MO Center= 6.2D-01, 2.4D-01, -7.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.115716 4 C s 43 -12.717449 2 C s
155 7.627630 6 C s 188 7.561124 7 C s
130 -7.374975 5 C s 68 -6.012338 3 C s
184 6.029566 7 C s 159 -5.327057 6 C s
217 -4.958966 8 O s 72 3.790135 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141971D-01
MO Center= 3.4D-01, 3.0D-01, -4.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.368663 2 C s 72 -8.455997 3 C s
189 7.886947 7 C px 14 -7.774452 1 O s
184 7.786243 7 C s 68 7.379723 3 C s
159 -6.486779 6 C s 160 6.180613 6 C px
39 6.048426 2 C s 130 5.839680 5 C s
Vector 82 Occ=0.000000D+00 E= 6.342779D-01
MO Center= 8.1D-01, 6.8D-01, -8.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.500530 2 C s 159 -7.673101 6 C s
160 7.015287 6 C px 101 -6.640748 4 C s
130 -5.651302 5 C s 189 5.456978 7 C px
131 -4.747160 5 C px 72 4.572344 3 C s
190 -4.278892 7 C py 74 4.089046 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418557D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.925769 2 C pz 75 -0.676534 3 C pz
188 0.531681 7 C s 142 0.493751 5 C dxz
130 -0.458935 5 C s 115 0.455370 4 C dyz
17 -0.387924 1 O pz 55 -0.368321 2 C dxz
173 -0.360601 6 C dyz 159 -0.356603 6 C s
Vector 84 Occ=0.000000D+00 E= 6.553355D-01
MO Center= -5.4D-02, 6.4D-01, -1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.384348 3 C s 159 14.406879 6 C s
101 -14.130225 4 C s 188 -13.325753 7 C s
73 8.281949 3 C px 102 7.722689 4 C px
160 -7.629712 6 C px 97 7.282890 4 C s
189 -7.102870 7 C px 68 -6.663820 3 C s
Vector 85 Occ=0.000000D+00 E= 6.751056D-01
MO Center= 3.0D-01, 5.8D-01, -4.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.482476 6 C s 101 -11.369928 4 C s
126 10.997549 5 C s 97 -9.577463 4 C s
73 8.337950 3 C px 68 7.469790 3 C s
155 -6.594477 6 C s 103 5.801110 4 C py
130 -5.181878 5 C s 72 4.929304 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805534D-01
MO Center= 7.9D-02, 1.0D+00, -2.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.907140 3 C pz 75 -0.654976 3 C pz
67 -0.585203 3 C pz 42 0.578168 2 C pz
100 0.529175 4 C pz 38 -0.405167 2 C pz
96 -0.400955 4 C pz 159 0.379907 6 C s
191 -0.312330 7 C pz 101 -0.299313 4 C s
Vector 87 Occ=0.000000D+00 E= 6.955471D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.199605 3 C pz 46 -1.082838 2 C pz
129 1.046684 5 C pz 191 0.893682 7 C pz
162 -0.696069 6 C pz 71 -0.684044 3 C pz
158 0.632952 6 C pz 43 -0.587520 2 C s
125 -0.574765 5 C pz 154 -0.431902 6 C pz
Vector 88 Occ=0.000000D+00 E= 6.977487D-01
MO Center= -2.4D-01, 2.2D-01, -3.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.483568 2 C s 159 -17.134880 6 C s
101 -14.654585 4 C s 189 13.027264 7 C px
130 -11.611437 5 C s 160 10.241672 6 C px
190 -8.353439 7 C py 73 8.075721 3 C px
161 7.704428 6 C py 126 -7.628869 5 C s
Vector 89 Occ=0.000000D+00 E= 7.223964D-01
MO Center= 6.7D-01, 2.1D-01, -7.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.228838 4 C pz 162 0.909907 6 C pz
104 -0.790317 4 C pz 158 -0.725012 6 C pz
191 -0.608189 7 C pz 42 -0.588955 2 C pz
187 -0.554788 7 C pz 101 -0.547445 4 C s
96 -0.525474 4 C pz 46 0.506275 2 C pz
Vector 90 Occ=0.000000D+00 E= 7.304904D-01
MO Center= 1.4D-01, 8.0D-01, -3.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.583885 3 C s 132 -17.138835 5 C py
102 14.401755 4 C px 188 -14.185301 7 C s
159 -13.272976 6 C s 160 -10.999425 6 C px
130 -8.847415 5 C s 103 -8.299071 4 C py
101 7.475954 4 C s 74 7.200931 3 C py
Vector 91 Occ=0.000000D+00 E= 7.336964D-01
MO Center= 2.3D-01, 3.7D-01, -4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.928480 6 C s 101 -16.206883 4 C s
130 -15.794423 5 C s 43 -15.129527 2 C s
72 13.988383 3 C s 45 11.349917 2 C py
73 11.101911 3 C px 68 -10.887922 3 C s
155 -10.388933 6 C s 189 -9.199132 7 C px
Vector 92 Occ=0.000000D+00 E= 7.532280D-01
MO Center= 4.5D-01, 3.5D-01, -5.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.909563 7 C s 130 -30.909107 5 C s
43 -27.486269 2 C s 101 24.230347 4 C s
39 12.974032 2 C s 44 -10.964364 2 C px
103 -9.442588 4 C py 131 8.822238 5 C px
126 8.440929 5 C s 189 7.548854 7 C px
Vector 93 Occ=0.000000D+00 E= 7.594075D-01
MO Center= -6.2D-01, 3.3D-01, 3.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.573733 7 C s 130 -1.950581 5 C s
43 -1.481231 2 C s 46 1.385752 2 C pz
75 -1.387281 3 C pz 101 1.356619 4 C s
104 1.162833 4 C pz 187 -0.792647 7 C pz
71 0.653830 3 C pz 133 -0.637407 5 C pz
Vector 94 Occ=0.000000D+00 E= 7.733435D-01
MO Center= 2.2D-01, 3.4D-01, -4.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.439806 2 C pz 158 -1.224946 6 C pz
162 1.170141 6 C pz 71 -1.131849 3 C pz
133 -0.879167 5 C pz 188 0.787927 7 C s
75 0.683821 3 C pz 129 0.640532 5 C pz
130 -0.587264 5 C s 191 -0.549964 7 C pz
Vector 95 Occ=0.000000D+00 E= 7.771127D-01
MO Center= 1.1D+00, 4.2D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.217890 5 C pz 104 2.097861 4 C pz
162 1.642294 6 C pz 129 1.627268 5 C pz
75 -1.547974 3 C pz 100 -1.467339 4 C pz
71 0.965308 3 C pz 46 0.885641 2 C pz
158 -0.876189 6 C pz 191 -0.808788 7 C pz
Vector 96 Occ=0.000000D+00 E= 7.835988D-01
MO Center= 1.2D+00, 2.9D-01, -1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.527873 5 C s 188 -20.464477 7 C s
159 14.638845 6 C s 97 12.860602 4 C s
189 -10.104693 7 C px 101 -9.844621 4 C s
160 -9.435638 6 C px 126 -8.339004 5 C s
103 7.334693 4 C py 39 6.098309 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006865D-01
MO Center= 7.5D-01, 1.0D+00, -9.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.525713 2 C s 188 -29.192497 7 C s
130 24.477508 5 C s 101 -21.460919 4 C s
97 14.272798 4 C s 131 -13.271485 5 C px
126 -11.224490 5 C s 74 10.199515 3 C py
39 -9.980218 2 C s 159 -9.459173 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063439D-01
MO Center= 1.0D+00, 9.8D-01, -1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.234547 2 C s 102 12.333158 4 C px
72 11.370802 3 C s 188 -10.950718 7 C s
132 -10.415648 5 C py 126 8.538060 5 C s
160 -7.421410 6 C px 255 -6.448923 11 H s
43 6.198346 2 C s 103 6.161331 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159338D-01
MO Center= 1.3D+00, 5.8D-01, -1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.934715 6 C s 72 24.757773 3 C s
130 -24.399111 5 C s 73 17.912669 3 C px
43 -15.645657 2 C s 131 14.272226 5 C px
101 -13.536421 4 C s 160 -12.723097 6 C px
45 12.236669 2 C py 155 -12.157236 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161793D-01
MO Center= 2.2D-01, -1.4D-01, -8.4D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.697895 6 C s 72 2.407967 3 C s
187 1.905494 7 C pz 46 1.788606 2 C pz
162 1.787207 6 C pz 191 -1.742429 7 C pz
42 -1.683325 2 C pz 130 -1.644261 5 C s
133 -1.638974 5 C pz 101 -1.597818 4 C s
Vector 101 Occ=0.000000D+00 E= 8.264775D-01
MO Center= 9.5D-01, 1.5D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.448957 2 C s 159 -16.039032 6 C s
160 15.033717 6 C px 101 -11.282927 4 C s
68 -10.673138 3 C s 184 -8.221965 7 C s
39 8.173301 2 C s 189 8.038058 7 C px
132 7.598339 5 C py 44 7.113723 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323645D-01
MO Center= 1.7D-01, -4.4D-01, -1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.217091 7 C s 101 12.094292 4 C s
159 -8.785996 6 C s 126 7.668964 5 C s
39 -7.031591 2 C s 188 6.734919 7 C s
130 -6.578780 5 C s 103 -6.340456 4 C py
217 -5.795526 8 O s 161 -5.385351 6 C py
Vector 103 Occ=0.000000D+00 E= 8.585871D-01
MO Center= 6.8D-01, 3.4D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.817590 6 C pz 42 0.755147 2 C pz
187 -0.751820 7 C pz 71 -0.742854 3 C pz
46 0.525285 2 C pz 242 0.481469 9 H pz
173 0.465705 6 C dyz 262 0.459479 11 H pz
17 -0.429418 1 O pz 202 0.397794 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747666D-01
MO Center= 7.8D-01, 8.2D-01, -9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.982140 3 C pz 187 0.709239 7 C pz
42 -0.691397 2 C pz 75 -0.611275 3 C pz
129 -0.600117 5 C pz 272 0.602296 12 H pz
188 -0.532517 7 C s 84 0.469013 3 C dxz
46 0.446142 2 C pz 252 -0.369237 10 H pz
Vector 105 Occ=0.000000D+00 E= 8.794054D-01
MO Center= 4.9D-01, 1.7D-02, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.463273 7 C s 72 -11.967178 3 C s
130 -11.273373 5 C s 43 -10.612928 2 C s
132 10.253192 5 C py 68 9.355666 3 C s
102 -8.843817 4 C px 160 8.318346 6 C px
101 7.267854 4 C s 184 -6.997518 7 C s
Vector 106 Occ=0.000000D+00 E= 9.042044D-01
MO Center= -1.0D-01, -1.5D-01, -6.8D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.115979 7 C s 155 12.616463 6 C s
39 -9.254418 2 C s 72 7.956355 3 C s
132 -7.166047 5 C py 160 -6.027617 6 C px
68 5.663168 3 C s 189 -5.550773 7 C px
130 5.484799 5 C s 102 5.258839 4 C px
Vector 107 Occ=0.000000D+00 E= 9.167338D-01
MO Center= -3.5D-01, 5.5D-01, 2.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.904248 6 C pz 187 -0.879759 7 C pz
242 -0.748851 9 H pz 100 -0.682727 4 C pz
46 -0.663925 2 C pz 55 0.507496 2 C dxz
262 0.490618 11 H pz 200 0.479925 7 C dxz
191 0.422354 7 C pz 162 -0.401233 6 C pz
Vector 108 Occ=0.000000D+00 E= 9.368027D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.209891 4 C s 155 10.057239 6 C s
159 -9.763983 6 C s 126 -9.524228 5 C s
39 8.682024 2 C s 72 8.550801 3 C s
68 -8.319635 3 C s 103 -8.268502 4 C py
132 -7.271470 5 C py 184 -7.171238 7 C s
Vector 109 Occ=0.000000D+00 E= 9.510274D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.537714 2 C s 72 -8.889466 3 C s
159 8.582116 6 C s 184 -8.614767 7 C s
101 -8.380580 4 C s 68 -7.648690 3 C s
132 7.488721 5 C py 41 7.394214 2 C py
97 7.341248 4 C s 128 -6.938792 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602898D-01
MO Center= 2.1D-01, 3.6D-02, -3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.711315 2 C dxz 202 0.653215 7 C dyz
282 0.608833 13 H pz 252 0.547133 10 H pz
101 0.458686 4 C s 113 0.454178 4 C dxz
144 0.409114 5 C dyz 188 0.324374 7 C s
57 -0.318494 2 C dyz 158 -0.316706 6 C pz
Vector 111 Occ=0.000000D+00 E= 9.878942D-01
MO Center= 1.4D-01, 1.5D-01, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.437045 4 C s 43 -7.585662 2 C s
68 4.457550 3 C s 159 -4.390691 6 C s
41 -3.962118 2 C py 184 -3.941132 7 C s
132 -3.362339 5 C py 161 -3.324449 6 C py
103 -3.123670 4 C py 155 3.017586 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010227D+00
MO Center= 4.0D-02, 3.1D-01, -2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.222832 4 C s 159 -16.080914 6 C s
184 10.309413 7 C s 39 10.214605 2 C s
73 -9.806737 3 C px 130 9.680627 5 C s
72 -9.046622 3 C s 45 -7.100637 2 C py
161 -6.209760 6 C py 102 -5.642730 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042193D+00
MO Center= 2.2D-01, 3.6D-01, -4.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.534219 2 C pz 187 -1.484799 7 C pz
71 -1.475986 3 C pz 158 1.128629 6 C pz
100 0.904526 4 C pz 86 0.850625 3 C dyz
129 -0.807374 5 C pz 171 -0.767468 6 C dxz
113 -0.489054 4 C dxz 144 0.485962 5 C dyz
Vector 114 Occ=0.000000D+00 E= 1.067645D+00
MO Center= -3.9D-01, 5.4D-01, 1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.787151 2 C s 39 8.255186 2 C s
189 8.144496 7 C px 188 7.391946 7 C s
160 6.769071 6 C px 159 -6.543769 6 C s
101 -6.306574 4 C s 41 -6.128953 2 C py
69 -5.884909 3 C px 14 -5.559586 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095362D+00
MO Center= -1.2D-01, -4.9D-01, -8.0D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.050301 5 C s 185 12.954181 7 C px
41 -12.586657 2 C py 188 -12.582467 7 C s
43 10.740403 2 C s 159 -9.469728 6 C s
68 8.431643 3 C s 155 -7.225833 6 C s
39 6.084600 2 C s 184 -5.665607 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111485D+00
MO Center= 7.1D-02, 1.6D-01, -2.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.341028 4 C s 43 -8.302514 2 C s
186 -7.175508 7 C py 130 -6.871632 5 C s
188 6.091862 7 C s 217 -5.975243 8 O s
157 4.651060 6 C py 99 4.499770 4 C py
155 3.603035 6 C s 103 -3.353613 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125490D+00
MO Center= -2.8D-02, 2.2D-01, -1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.882553 2 C s 101 -10.693273 4 C s
68 9.935839 3 C s 40 -9.251448 2 C px
14 -8.745102 1 O s 130 7.989095 5 C s
103 5.465275 4 C py 70 -5.413639 3 C py
157 5.365464 6 C py 72 -5.221607 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151397D+00
MO Center= 9.8D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.035693 4 C dxz 158 1.025085 6 C pz
142 0.944100 5 C dxz 71 0.898295 3 C pz
144 0.750317 5 C dyz 252 -0.741381 10 H pz
262 -0.621998 11 H pz 282 -0.581754 13 H pz
202 0.544114 7 C dyz 115 0.535209 4 C dyz
Vector 119 Occ=0.000000D+00 E= 1.164953D+00
MO Center= 1.9D-01, 2.4D-01, -3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.859571 4 C s 39 8.020580 2 C s
97 -7.329668 4 C s 186 -7.124819 7 C py
159 -5.534696 6 C s 184 -5.463194 7 C s
41 -4.686947 2 C py 188 4.605102 7 C s
40 3.976435 2 C px 43 -3.864418 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184401D+00
MO Center= 1.1D+00, 6.2D-02, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.770527 5 C pz 158 -1.500868 6 C pz
200 1.166969 7 C dxz 272 -0.993470 12 H pz
55 0.927156 2 C dxz 100 -0.886440 4 C pz
115 0.707269 4 C dyz 42 0.699080 2 C pz
86 0.689361 3 C dyz 84 0.683903 3 C dxz
Vector 121 Occ=0.000000D+00 E= 1.202162D+00
MO Center= 8.5D-01, 1.1D+00, -9.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.192605 4 C pz 71 -1.738536 3 C pz
129 -1.462903 5 C pz 171 0.986174 6 C dxz
262 -0.908398 11 H pz 144 -0.816603 5 C dyz
57 0.783383 2 C dyz 104 -0.761108 4 C pz
42 0.727512 2 C pz 75 0.698289 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226300D+00
MO Center= -4.3D-01, 2.1D-01, 1.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.480962 7 C s 184 8.411270 7 C s
130 -7.856019 5 C s 14 -6.578195 1 O s
44 -5.933806 2 C px 126 5.901476 5 C s
186 5.255705 7 C py 189 5.183383 7 C px
10 4.875325 1 O s 72 -4.893718 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241389D+00
MO Center= -1.7D+00, -2.9D-01, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.751630 4 C s 155 10.341020 6 C s
43 -9.964017 2 C s 72 -9.824155 3 C s
126 -7.962167 5 C s 188 7.783785 7 C s
68 -7.544954 3 C s 159 7.363401 6 C s
14 7.025378 1 O s 132 6.207618 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245330D+00
MO Center= 2.0D-01, -5.6D-02, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.388863 4 C s 46 1.283749 2 C pz
155 1.167793 6 C s 187 -1.114161 7 C pz
57 -1.098726 2 C dyz 68 -1.055095 3 C s
202 -1.058578 7 C dyz 158 1.030606 6 C pz
126 -0.948014 5 C s 282 -0.944790 13 H pz
Vector 125 Occ=0.000000D+00 E= 1.268768D+00
MO Center= 9.9D-01, 5.0D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.868515 3 C s 97 -8.852587 4 C s
43 7.754737 2 C s 130 7.142740 5 C s
188 -5.640988 7 C s 186 -4.354209 7 C py
98 4.006987 4 C px 184 -3.981012 7 C s
41 -3.926154 2 C py 128 3.896944 5 C py
Vector 126 Occ=0.000000D+00 E= 1.272945D+00
MO Center= -1.8D+00, -1.8D-02, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.741137 6 C s 126 -2.439435 5 C s
39 2.400383 2 C s 184 -2.397720 7 C s
13 1.996608 1 O pz 68 -1.983975 3 C s
97 1.974747 4 C s 46 1.553834 2 C pz
186 -1.280821 7 C py 17 -1.247290 1 O pz
Vector 127 Occ=0.000000D+00 E= 1.279157D+00
MO Center= -1.1D-01, -8.3D-01, -1.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.958385 3 C s 126 29.120526 5 C s
155 -29.080067 6 C s 97 -28.792390 4 C s
39 -28.284818 2 C s 184 22.284372 7 C s
40 -13.751964 2 C px 127 -13.794375 5 C px
70 -12.596848 3 C py 99 12.216585 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295292D+00
MO Center= -7.2D-02, -6.9D-02, -1.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.652487 7 C s 39 14.472660 2 C s
188 12.572694 7 C s 43 -12.491582 2 C s
155 11.247066 6 C s 101 10.565545 4 C s
130 -10.280994 5 C s 97 10.049092 4 C s
126 -9.481212 5 C s 68 -9.100367 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310489D+00
MO Center= 5.2D-01, 1.6D-01, -6.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.533744 5 C s 184 21.371840 7 C s
97 -20.318903 4 C s 155 -20.386519 6 C s
68 16.892749 3 C s 39 -16.529505 2 C s
99 10.447788 4 C py 127 -10.337442 5 C px
157 -10.183324 6 C py 101 -8.133275 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346749D+00
MO Center= -6.2D-01, 3.6D-01, 3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.225533 3 C s 188 10.635548 7 C s
39 -8.071869 2 C s 160 6.827542 6 C px
97 -6.778779 4 C s 132 6.444543 5 C py
72 -6.213943 3 C s 155 -6.077417 6 C s
70 -5.866023 3 C py 10 5.722562 1 O s
Vector 131 Occ=0.000000D+00 E= 1.349903D+00
MO Center= -3.8D-01, 4.8D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.328623 3 C s 155 -9.645935 6 C s
40 -6.943761 2 C px 184 5.844393 7 C s
70 -5.523213 3 C py 185 5.138684 7 C px
44 -4.508292 2 C px 10 -4.440081 1 O s
64 -4.437980 3 C s 14 -4.319950 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357026D+00
MO Center= -7.6D-01, -1.7D+00, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.074130 7 C pz 46 -2.422023 2 C pz
216 2.096748 8 O pz 220 -1.826535 8 O pz
162 -1.382614 6 C pz 202 1.200484 7 C dyz
75 1.049301 3 C pz 55 -0.959736 2 C dxz
17 0.808466 1 O pz 200 0.781739 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378631D+00
MO Center= 7.2D-02, 4.7D-01, -2.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.042238 4 C s 184 -11.117322 7 C s
43 10.144687 2 C s 101 -8.712306 4 C s
10 7.443706 1 O s 39 -7.450374 2 C s
69 -6.373562 3 C px 40 5.639457 2 C px
155 -4.874284 6 C s 68 -4.273195 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385645D+00
MO Center= 5.2D-01, 2.3D-01, -7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.289580 2 C s 126 16.350136 5 C s
159 -12.927880 6 C s 39 -9.149717 2 C s
160 4.829639 6 C px 189 4.701837 7 C px
99 4.402497 4 C py 127 -4.372639 5 C px
97 -4.137777 4 C s 130 -4.107135 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402973D+00
MO Center= 5.4D-01, 8.1D-02, -6.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.622281 4 C dxz 173 1.439853 6 C dyz
200 1.424652 7 C dxz 171 1.341094 6 C dxz
84 1.231171 3 C dxz 115 -0.928849 4 C dyz
71 0.797483 3 C pz 187 0.654186 7 C pz
129 -0.580381 5 C pz 86 0.529332 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415766D+00
MO Center= 2.1D-01, 1.7D-01, -5.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.897266 5 C dyz 57 1.784144 2 C dyz
84 1.688440 3 C dxz 158 0.848945 6 C pz
173 0.792595 6 C dyz 115 0.785054 4 C dyz
43 -0.684662 2 C s 171 0.687323 6 C dxz
159 0.671364 6 C s 200 -0.666752 7 C dxz
Vector 137 Occ=0.000000D+00 E= 1.427291D+00
MO Center= 2.9D-01, -1.0D-02, -2.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.761428 4 C s 130 8.540545 5 C s
159 -7.947242 6 C s 97 -7.060395 4 C s
126 -6.819423 5 C s 155 5.314017 6 C s
39 4.706513 2 C s 184 -4.440991 7 C s
40 4.395828 2 C px 73 -4.404302 3 C px
Vector 138 Occ=0.000000D+00 E= 1.435006D+00
MO Center= -5.5D-01, -1.6D+00, 3.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.131580 6 C s 43 22.407133 2 C s
189 12.554302 7 C px 160 6.062657 6 C px
190 -5.652770 7 C py 45 -5.559568 2 C py
39 -5.509609 2 C s 97 -5.089429 4 C s
126 3.524268 5 C s 72 -3.368732 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440887D+00
MO Center= 1.0D+00, -4.4D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.820186 2 C s 126 -15.746577 5 C s
155 13.974238 6 C s 97 12.831389 4 C s
72 -10.875196 3 C s 159 -10.696517 6 C s
130 9.351698 5 C s 68 -6.964849 3 C s
160 6.931559 6 C px 156 -6.839317 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455851D+00
MO Center= 2.7D-01, 1.0D-01, -4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.652191 5 C dxz 202 1.360348 7 C dyz
42 -1.296325 2 C pz 187 1.248970 7 C pz
191 -1.143232 7 C pz 55 -1.120705 2 C dxz
46 1.082934 2 C pz 57 1.020368 2 C dyz
86 -0.898300 3 C dyz 115 -0.842533 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478589D+00
MO Center= 7.7D-01, 7.9D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.935867 4 C s 68 -10.940411 3 C s
39 10.089379 2 C s 184 -8.931390 7 C s
43 6.223492 2 C s 40 6.076613 2 C px
186 -5.252554 7 C py 101 -4.621202 4 C s
69 -3.690538 3 C px 70 3.599660 3 C py
Vector 142 Occ=0.000000D+00 E= 1.498069D+00
MO Center= 9.2D-01, 3.6D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.938719 5 C s 68 17.558517 3 C s
188 17.045218 7 C s 155 -16.846533 6 C s
97 -16.446132 4 C s 98 13.291722 4 C px
72 -13.003198 3 C s 128 -12.465474 5 C py
43 -12.365840 2 C s 69 12.039905 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501174D+00
MO Center= 7.0D-01, 1.0D+00, -8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.222464 7 C s 97 -14.403508 4 C s
155 -9.827997 6 C s 69 9.747116 3 C px
41 9.258235 2 C py 43 -8.941078 2 C s
186 7.707934 7 C py 72 -5.824062 3 C s
98 5.662832 4 C px 126 5.677997 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511678D+00
MO Center= 6.9D-01, 4.1D-01, -8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.868318 3 C dyz 171 1.558699 6 C dxz
115 -1.335142 4 C dyz 173 -1.324335 6 C dyz
113 -1.152215 4 C dxz 84 -0.879185 3 C dxz
202 0.804409 7 C dyz 57 0.781123 2 C dyz
282 -0.756398 13 H pz 262 0.717719 11 H pz
Vector 145 Occ=0.000000D+00 E= 1.518783D+00
MO Center= 8.6D-01, -3.4D-01, -9.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.861362 7 C s 155 -15.232716 6 C s
126 14.739267 5 C s 39 -12.151601 2 C s
186 10.819362 7 C py 159 8.982819 6 C s
188 -8.072033 7 C s 68 -7.032040 3 C s
157 -6.826692 6 C py 41 6.550259 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538504D+00
MO Center= 8.8D-01, 5.5D-01, -9.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.054635 3 C s 97 -19.564234 4 C s
126 17.265403 5 C s 39 -12.649238 2 C s
99 10.373671 4 C py 40 -8.862083 2 C px
70 -8.733368 3 C py 213 6.535755 8 O s
128 6.174429 5 C py 101 6.129271 4 C s
Vector 147 Occ=0.000000D+00 E= 1.555320D+00
MO Center= 2.9D-01, 6.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.559414 2 C s 39 11.386917 2 C s
155 -11.345764 6 C s 159 -9.745199 6 C s
101 -5.876296 4 C s 74 5.724545 3 C py
185 5.470939 7 C px 131 -5.340950 5 C px
189 5.355363 7 C px 102 5.115709 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578905D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.195632 7 C s 39 13.935507 2 C s
68 -10.323460 3 C s 160 9.534114 6 C px
130 -7.966106 5 C s 72 -7.260419 3 C s
10 6.649601 1 O s 40 6.407727 2 C px
132 6.267849 5 C py 126 6.218449 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604454D+00
MO Center= -8.4D-01, 7.1D-01, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.283992 6 C s 186 -9.432923 7 C py
41 -8.509368 2 C py 130 -8.042460 5 C s
184 -7.540643 7 C s 72 6.690519 3 C s
73 6.601904 3 C px 97 -6.101171 4 C s
128 5.757817 5 C py 213 -5.768977 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611713D+00
MO Center= 8.1D-01, 2.3D-02, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.420006 2 C s 186 -12.343981 7 C py
40 11.753919 2 C px 68 -9.740161 3 C s
213 -8.894704 8 O s 184 -8.123889 7 C s
126 7.724419 5 C s 10 7.046929 1 O s
43 -6.728059 2 C s 188 -5.181167 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637782D+00
MO Center= 4.2D-01, 2.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.286383 2 C s 68 -17.347974 3 C s
184 -16.527510 7 C s 43 -10.742892 2 C s
97 10.114006 4 C s 130 -9.907050 5 C s
155 9.829603 6 C s 188 9.114091 7 C s
131 6.976283 5 C px 41 -5.756835 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647255D+00
MO Center= 3.8D-01, 6.8D-02, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.768585 5 C dyz 113 -2.231701 4 C dxz
84 -1.788793 3 C dxz 171 1.680808 6 C dxz
57 -1.623400 2 C dyz 86 -1.598374 3 C dyz
115 1.444898 4 C dyz 173 1.294049 6 C dyz
200 1.058507 7 C dxz 188 -0.601402 7 C s
Vector 153 Occ=0.000000D+00 E= 1.651566D+00
MO Center= 1.1D-02, 3.9D-01, -2.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.208853 2 C s 188 15.329563 7 C s
184 -14.950791 7 C s 155 14.171948 6 C s
185 -13.707323 7 C px 130 -13.008173 5 C s
156 -10.785432 6 C px 101 9.177782 4 C s
70 8.754268 3 C py 41 8.300302 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668148D+00
MO Center= 3.5D-01, 6.8D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.899707 6 C s 101 -12.461628 4 C s
155 -11.936478 6 C s 68 -10.825550 3 C s
97 10.697816 4 C s 72 9.988320 3 C s
73 8.691671 3 C px 184 7.245050 7 C s
45 7.020131 2 C py 102 6.603216 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700428D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.856738 5 C dxz 115 -2.401096 4 C dyz
173 2.042108 6 C dyz 86 1.480568 3 C dyz
113 -1.335258 4 C dxz 133 1.285590 5 C pz
104 -1.241837 4 C pz 162 -1.210368 6 C pz
84 -1.198120 3 C dxz 191 1.202328 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.714863D+00
MO Center= 9.3D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.764353 2 C s 130 18.704206 5 C s
188 -12.778625 7 C s 97 9.614294 4 C s
159 -8.996078 6 C s 155 8.762765 6 C s
131 -7.924260 5 C px 101 -7.705546 4 C s
126 -7.567376 5 C s 72 -6.529548 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734214D+00
MO Center= 2.2D-01, -1.7D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.071480 7 C s 155 29.697875 6 C s
68 -28.349941 3 C s 39 26.880361 2 C s
126 -26.057992 5 C s 97 21.647001 4 C s
185 -12.190663 7 C px 40 11.119630 2 C px
213 -10.648736 8 O s 101 -10.283879 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817525D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.775834 6 C s 72 6.034462 3 C s
160 -5.011880 6 C px 43 -4.985543 2 C s
73 4.732824 3 C px 45 4.327561 2 C py
131 4.332452 5 C px 130 -4.134462 5 C s
101 -3.388765 4 C s 126 3.323294 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848089D+00
MO Center= -8.3D-02, -1.8D-01, -1.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.312951 2 C s 184 -14.841164 7 C s
126 -10.837930 5 C s 68 -10.754188 3 C s
97 10.791216 4 C s 186 -10.415924 7 C py
188 -8.675574 7 C s 155 8.405700 6 C s
40 8.005824 2 C px 157 7.222791 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899849D+00
MO Center= -2.5D-02, -7.7D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.803975 2 C s 68 -10.892042 3 C s
155 9.616198 6 C s 184 -6.373138 7 C s
186 -6.055494 7 C py 126 -5.867746 5 C s
213 -5.810148 8 O s 101 5.624394 4 C s
40 5.525022 2 C px 97 5.392823 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939061D+00
MO Center= -1.3D+00, -6.8D-01, 9.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.395955 1 O dyz 200 -1.189940 7 C dxz
229 1.086558 8 O dxz 171 -1.000312 6 C dxz
242 -0.617788 9 H pz 144 -0.592327 5 C dyz
202 0.539192 7 C dyz 13 0.514544 1 O pz
42 -0.496377 2 C pz 159 -0.455524 6 C s
Vector 162 Occ=0.000000D+00 E= 1.945190D+00
MO Center= 4.4D-01, -4.5D-01, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.391285 6 C s 155 -5.794795 6 C s
43 -4.481044 2 C s 68 4.412922 3 C s
126 3.841073 5 C s 39 -3.639678 2 C s
73 3.138919 3 C px 172 3.071432 6 C dyy
97 -2.640565 4 C s 157 -2.609490 6 C py
Vector 163 Occ=0.000000D+00 E= 2.030843D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.733200 7 C s 68 -4.792489 3 C s
132 3.913790 5 C py 160 3.900874 6 C px
72 -3.807036 3 C s 130 -3.806871 5 C s
56 3.684572 2 C dyy 97 3.450392 4 C s
82 -3.387719 3 C dxx 161 3.016907 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075891D+00
MO Center= -1.3D+00, -2.8D-01, 1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.730007 2 C dxz 26 1.678382 1 O dxz
231 1.025051 8 O dyz 84 -0.788667 3 C dxz
86 0.756217 3 C dyz 13 0.750677 1 O pz
200 0.557936 7 C dxz 113 -0.458730 4 C dxz
216 0.404064 8 O pz 171 0.363860 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.093250D+00
MO Center= 9.5D-01, 7.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.392583 6 C s 39 4.838715 2 C s
98 -4.757390 4 C px 186 -4.726916 7 C py
68 -4.647691 3 C s 128 4.611165 5 C py
184 -4.494469 7 C s 69 -4.321969 3 C px
141 4.121589 5 C dxy 112 -3.708323 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104336D+00
MO Center= -9.6D-01, -2.9D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.392958 2 C dyz 200 -1.942049 7 C dxz
171 -1.425327 6 C dxz 28 -1.390107 1 O dyz
84 1.385407 3 C dxz 144 -1.369469 5 C dyz
86 1.207196 3 C dyz 202 1.111424 7 C dyz
113 1.079599 4 C dxz 173 -0.904438 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151294D+00
MO Center= 9.7D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.004610 4 C s 68 -6.485093 3 C s
112 -5.771599 4 C dxy 83 -5.438688 3 C dxy
126 -4.035672 5 C s 141 -3.709322 5 C dxy
69 -3.520427 3 C px 39 3.034711 2 C s
159 -3.029288 6 C s 40 2.655606 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164692D+00
MO Center= 1.5D+00, 8.4D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.375340 5 C s 155 -8.662934 6 C s
97 -7.993888 4 C s 143 5.442485 5 C dyy
68 5.250206 3 C s 130 5.173495 5 C s
157 -5.049278 6 C py 39 -4.577837 2 C s
127 -4.369398 5 C px 99 4.206945 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257933D+00
MO Center= -1.5D-01, -3.9D-01, -5.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.968345 4 C s 43 -9.418306 2 C s
155 8.985747 6 C s 68 -8.595558 3 C s
40 7.639034 2 C px 126 -7.663295 5 C s
97 6.856934 4 C s 188 6.574542 7 C s
186 -5.619075 7 C py 39 5.298918 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366805D+00
MO Center= 2.9D-01, 5.4D-01, -7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.758944 11 H s 114 -8.570678 4 C dyy
112 -7.472790 4 C dxy 244 -7.334302 10 H s
93 -7.020414 4 C s 97 6.712098 4 C s
83 -6.388245 3 C dxy 85 5.713448 3 C dyy
68 -5.223417 3 C s 64 5.056996 3 C s
Vector 171 Occ=0.000000D+00 E= 2.375107D+00
MO Center= -6.3D-01, -1.0D+00, 6.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.537147 7 C dyz 55 -1.992919 2 C dxz
231 1.620685 8 O dyz 254 -1.376921 11 H s
114 1.219407 4 C dyy 200 1.221934 7 C dxz
216 1.118853 8 O pz 112 1.065874 4 C dxy
26 -1.058144 1 O dxz 244 1.015602 10 H s
Vector 172 Occ=0.000000D+00 E= 2.388697D+00
MO Center= -4.0D-01, 1.3D-01, 1.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.814573 5 C dxx 264 -7.653151 12 H s
122 6.999820 5 C s 130 6.957865 5 C s
172 -5.985240 6 C dyy 126 -5.204868 5 C s
114 -5.121802 4 C dyy 274 5.023408 13 H s
151 -4.939866 6 C s 254 4.883088 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506754D+00
MO Center= -9.8D-01, 1.6D-01, 6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.201213 4 C s 140 9.663448 5 C dxx
10 9.564234 1 O s 43 9.175341 2 C s
264 -8.675257 12 H s 126 -7.907106 5 C s
97 7.570809 4 C s 155 7.232964 6 C s
234 -7.212541 9 H s 274 7.203675 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545601D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.309547 1 O s 130 4.086377 5 C s
126 3.778812 5 C s 72 -3.612315 3 C s
53 -3.297349 2 C dxx 11 3.246750 1 O px
39 -3.207423 2 C s 159 2.810598 6 C s
103 2.686363 4 C py 264 2.659817 12 H s
Vector 175 Occ=0.000000D+00 E= 2.633980D+00
MO Center= -7.8D-01, 4.4D-01, 4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.392837 3 C dxy 68 11.044924 3 C s
130 -10.598354 5 C s 97 -10.176684 4 C s
39 -10.029788 2 C s 126 9.840646 5 C s
244 9.774551 10 H s 112 9.054940 4 C dxy
254 -8.346270 11 H s 155 -8.081029 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701592D+00
MO Center= -5.9D-01, -8.8D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.108508 6 C dxy 10 -7.545466 1 O s
274 7.309613 13 H s 199 6.683937 7 C dxy
126 -6.128358 5 C s 264 -5.833820 12 H s
140 5.744359 5 C dxx 155 5.187832 6 C s
172 -4.102897 6 C dyy 188 3.907998 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797566D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628153 3 C pz 38 0.609984 2 C pz
125 0.599641 5 C pz 96 0.583326 4 C pz
63 -0.568778 3 C pz 183 0.566049 7 C pz
121 -0.553056 5 C pz 92 -0.536407 4 C pz
34 -0.531664 2 C pz 154 0.487412 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813602D+00
MO Center= -9.1D-01, -1.1D+00, 6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.600916 6 C s 43 7.490336 2 C s
188 -6.987767 7 C s 159 -5.719620 6 C s
199 5.153881 7 C dxy 213 -4.872993 8 O s
126 -4.770899 5 C s 68 -4.462668 3 C s
170 4.443685 6 C dxy 40 3.869592 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835603D+00
MO Center= -8.1D-01, -1.4D+00, 5.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.431229 8 O s 186 6.476629 7 C py
39 -5.315452 2 C s 10 -5.240453 1 O s
215 4.700193 8 O py 180 -4.360781 7 C s
201 -4.274601 7 C dyy 40 -4.193258 2 C px
185 3.906412 7 C px 72 3.629874 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946324D+00
MO Center= -1.5D+00, 8.8D-02, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.376155 6 C s 101 6.282794 4 C s
188 6.090812 7 C s 189 4.497446 7 C px
68 3.306733 3 C s 54 -3.022151 2 C dxy
44 -2.760564 2 C px 201 -2.732302 7 C dyy
130 -2.640176 5 C s 213 2.614994 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973884D+00
MO Center= 1.1D+00, 7.1D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.255894 5 C pz 67 -1.077995 3 C pz
121 -0.933488 5 C pz 63 0.795944 3 C pz
113 -0.558512 4 C dxz 154 0.413112 6 C pz
57 0.408725 2 C dyz 173 -0.368514 6 C dyz
200 -0.365754 7 C dxz 129 -0.351677 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990469D+00
MO Center= 1.1D+00, 7.8D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.343646 4 C pz 92 -0.986880 4 C pz
154 -0.910637 6 C pz 144 -0.707552 5 C dyz
150 0.674271 6 C pz 84 -0.541754 3 C dxz
38 -0.463711 2 C pz 130 0.465556 5 C s
184 0.423860 7 C s 264 0.381411 12 H s
Vector 183 Occ=0.000000D+00 E= 2.991630D+00
MO Center= 1.3D+00, 9.5D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.032070 5 C s 254 3.233879 11 H s
264 3.012390 12 H s 213 -2.861325 8 O s
101 2.756608 4 C s 184 2.733579 7 C s
244 2.506080 10 H s 40 -2.340424 2 C px
10 -2.284654 1 O s 274 1.935394 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013952D+00
MO Center= 5.8D-02, -1.3D-04, -2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.259678 2 C pz 154 -0.976979 6 C pz
34 -0.895249 2 C pz 150 0.728642 6 C pz
67 -0.532386 3 C pz 200 0.448529 7 C dxz
84 0.441460 3 C dxz 183 0.418882 7 C pz
86 0.406419 3 C dyz 63 0.389099 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066544D+00
MO Center= -1.2D-01, -4.3D-01, -7.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.478461 7 C pz 179 -1.011510 7 C pz
231 -0.653118 8 O dyz 67 -0.647652 3 C pz
187 -0.642868 7 C pz 57 0.639517 2 C dyz
200 -0.596460 7 C dxz 38 -0.587329 2 C pz
125 -0.487191 5 C pz 42 0.475258 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135628D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.929229 2 C s 186 -3.904201 7 C py
264 3.719393 12 H s 184 -3.475226 7 C s
244 -3.316713 10 H s 127 -3.111794 5 C px
130 2.906634 5 C s 274 2.883776 13 H s
254 -2.837528 11 H s 40 2.632592 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163866D+00
MO Center= 2.6D-01, 2.3D-01, -4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.722798 2 C s 159 -6.768468 6 C s
189 4.296746 7 C px 160 3.570111 6 C px
155 2.900229 6 C s 190 -2.606746 7 C py
101 -2.270852 4 C s 186 -1.978974 7 C py
45 -1.882021 2 C py 274 1.857651 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201276D+00
MO Center= 1.1D+00, 5.2D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.897510 6 C s 68 5.670496 3 C s
70 -3.825245 3 C py 244 3.790815 10 H s
274 3.698596 13 H s 157 3.603867 6 C py
39 -3.138720 2 C s 127 2.932076 5 C px
126 -2.915321 5 C s 254 -2.713357 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254053D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.830017 5 C dyz 51 0.787189 2 C dyz
78 -0.690428 3 C dxz 107 0.678166 4 C dxz
165 -0.621953 6 C dxz 194 0.617563 7 C dxz
57 -0.515888 2 C dyz 80 -0.513921 3 C dyz
144 -0.468262 5 C dyz 109 -0.456204 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266742D+00
MO Center= 6.5D-01, 3.6D-01, -7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760403 5 C dxz 183 0.724611 7 C pz
109 0.655435 4 C dyz 167 -0.612467 6 C dyz
49 -0.608214 2 C dxz 80 0.576622 3 C dyz
84 0.494279 3 C dxz 142 -0.470580 5 C dxz
107 0.464518 4 C dxz 179 -0.465919 7 C pz
Vector 191 Occ=0.000000D+00 E= 3.298178D+00
MO Center= 6.6D-01, 3.5D-01, -7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928505 5 C pz 154 0.885628 6 C pz
67 -0.876992 3 C pz 38 0.872335 2 C pz
96 0.851059 4 C pz 115 -0.793524 4 C dyz
202 -0.761199 7 C dyz 173 0.742757 6 C dyz
55 0.708381 2 C dxz 142 0.707346 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328419D+00
MO Center= -4.2D-01, 5.2D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.996758 1 O s 43 5.567932 2 C s
159 -4.859013 6 C s 213 4.111442 8 O s
14 -3.023590 1 O s 68 -2.564655 3 C s
189 1.919162 7 C px 27 -1.757478 1 O dyy
45 -1.728281 2 C py 29 -1.646396 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408074D+00
MO Center= 4.8D-01, 2.5D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.422267 4 C s 10 2.364188 1 O s
159 -2.363455 6 C s 43 1.969758 2 C s
155 -1.658469 6 C s 184 -1.526928 7 C s
101 1.503658 4 C s 213 1.464776 8 O s
72 1.220821 3 C s 132 -1.115852 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424733D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.755976 8 O s 10 4.608801 1 O s
43 4.298592 2 C s 126 3.652465 5 C s
159 -2.551919 6 C s 157 -2.221431 6 C py
14 -2.183280 1 O s 186 2.115508 7 C py
39 -1.907090 2 C s 189 1.877470 7 C px
Vector 195 Occ=0.000000D+00 E= 3.479163D+00
MO Center= 7.1D-01, 2.4D-01, -7.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.981845 2 C s 68 -4.872478 3 C s
184 3.486444 7 C s 70 2.426706 3 C py
213 2.292558 8 O s 160 2.168923 6 C px
101 -2.142660 4 C s 97 2.041098 4 C s
131 -1.812809 5 C px 159 -1.745977 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482364D+00
MO Center= 8.0D-01, 4.7D-01, -9.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.120726 7 C s 213 1.067416 8 O s
167 -0.903628 6 C dyz 78 0.790582 3 C dxz
113 0.718389 4 C dxz 136 0.716398 5 C dxz
186 0.693639 7 C py 142 -0.687476 5 C dxz
155 -0.678668 6 C s 80 -0.614741 3 C dyz
Vector 197 Occ=0.000000D+00 E= 3.489656D+00
MO Center= -9.2D-02, -4.9D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.521293 8 O s 155 11.030338 6 C s
39 9.223214 2 C s 68 -9.127217 3 C s
126 -8.583466 5 C s 188 -7.967634 7 C s
43 7.864317 2 C s 186 -6.951619 7 C py
184 -6.886323 7 C s 40 5.397667 2 C px
Vector 198 Occ=0.000000D+00 E= 3.491882D+00
MO Center= 6.6D-01, 5.0D-01, -7.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.939093 8 O s 155 2.843203 6 C s
39 2.472288 2 C s 68 -2.347849 3 C s
126 -2.334882 5 C s 188 -2.074072 7 C s
43 2.030764 2 C s 186 -1.763524 7 C py
184 -1.643269 7 C s 40 1.317085 2 C px
Vector 199 Occ=0.000000D+00 E= 3.504206D+00
MO Center= 3.2D-01, 2.6D-01, -4.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.520550 1 O s 43 7.355110 2 C s
97 6.880525 4 C s 184 -6.541155 7 C s
68 -5.553181 3 C s 40 5.037533 2 C px
155 4.721464 6 C s 213 -4.735260 8 O s
159 -4.328941 6 C s 69 -3.569214 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535156D+00
MO Center= 3.4D-01, -1.5D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.958268 6 C dxz 196 -0.845076 7 C dyz
51 0.803705 2 C dyz 57 -0.796358 2 C dyz
171 -0.711969 6 C dxz 194 -0.613465 7 C dxz
202 0.613102 7 C dyz 187 -0.581519 7 C pz
80 -0.549064 3 C dyz 138 -0.521111 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562820D+00
MO Center= 6.3D-01, 6.6D-01, -7.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.490138 2 C s 213 -5.321383 8 O s
186 -4.565659 7 C py 40 4.539561 2 C px
43 4.274932 2 C s 184 -4.250374 7 C s
126 -4.202136 5 C s 10 3.863055 1 O s
70 3.408465 3 C py 68 -2.957350 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566875D+00
MO Center= 5.0D-01, 4.0D-01, -6.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.724604 4 C s 39 -5.199445 2 C s
97 -4.560964 4 C s 126 4.511721 5 C s
10 -3.847981 1 O s 159 -3.406505 6 C s
43 -2.803006 2 C s 155 2.610297 6 C s
14 2.427207 1 O s 213 2.286000 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575460D+00
MO Center= 2.9D-01, 1.8D-01, -3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.918060 3 C s 103 1.753100 4 C py
130 1.708454 5 C s 39 -1.543339 2 C s
70 -1.344831 3 C py 101 -1.273331 4 C s
99 1.222801 4 C py 159 1.225867 6 C s
41 -1.142097 2 C py 184 -1.097171 7 C s
Vector 204 Occ=0.000000D+00 E= 3.576274D+00
MO Center= 5.6D-01, 7.0D-01, -7.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.569796 3 C s 103 3.931060 4 C py
130 3.544589 5 C s 70 -3.060107 3 C py
39 -2.985098 2 C s 159 2.915595 6 C s
184 -2.856318 7 C s 99 2.780906 4 C py
101 -2.782597 4 C s 41 -2.634835 2 C py
Vector 205 Occ=0.000000D+00 E= 3.590100D+00
MO Center= 1.1D+00, -8.3D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.584401 2 C s 155 -5.608851 6 C s
159 -5.491987 6 C s 160 4.469786 6 C px
130 4.410725 5 C s 72 -4.108767 3 C s
126 3.932236 5 C s 131 -3.754062 5 C px
213 3.691812 8 O s 157 -3.650116 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675632D+00
MO Center= 4.9D-01, 2.9D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.617071 3 C s 213 -4.427261 8 O s
186 -4.222441 7 C py 68 -4.030300 3 C s
40 3.993470 2 C px 188 -3.620773 7 C s
132 -3.442897 5 C py 39 3.288792 2 C s
126 -2.829879 5 C s 102 2.807102 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682579D+00
MO Center= 6.4D-01, 1.6D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.509418 6 C s 43 -5.010208 2 C s
40 -2.969751 2 C px 130 -2.863339 5 C s
45 2.578989 2 C py 101 -2.541187 4 C s
127 2.314049 5 C px 189 -2.030274 7 C px
73 1.915301 3 C px 44 -1.852778 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710620D+00
MO Center= 2.1D-01, 3.4D-01, -3.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.326178 7 C dyz 196 1.253217 7 C dyz
107 -0.949650 4 C dxz 113 0.947730 4 C dxz
57 -0.687805 2 C dyz 51 0.598610 2 C dyz
71 0.564773 3 C pz 100 -0.550640 4 C pz
115 0.526543 4 C dyz 78 -0.498772 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724866D+00
MO Center= 6.5D-01, -9.6D-02, -7.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.306321 7 C dxz 194 1.197735 7 C dxz
171 -0.788837 6 C dxz 138 -0.778830 5 C dyz
115 0.724835 4 C dyz 109 -0.715059 4 C dyz
144 0.677931 5 C dyz 158 0.679782 6 C pz
165 0.662159 6 C dxz 86 -0.620872 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740156D+00
MO Center= 8.1D-01, 3.6D-01, -9.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.190429 2 C dxz 49 -0.986409 2 C dxz
142 -0.973803 5 C dxz 173 -0.946054 6 C dyz
167 0.849014 6 C dyz 129 0.841934 5 C pz
136 0.844207 5 C dxz 115 0.700253 4 C dyz
109 -0.650649 4 C dyz 84 -0.611130 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746231D+00
MO Center= -2.7D-01, -1.8D-01, 4.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.725239 7 C s 97 8.155416 4 C s
126 -5.893442 5 C s 101 -5.794156 4 C s
155 5.780670 6 C s 68 -5.119122 3 C s
274 4.462293 13 H s 130 -4.412663 5 C s
72 4.384101 3 C s 159 4.211606 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757813D+00
MO Center= 5.6D-01, 2.2D-01, -7.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.176544 2 C s 68 -3.580240 3 C s
97 3.371780 4 C s 184 -2.859765 7 C s
186 -2.375311 7 C py 264 -2.185200 12 H s
244 -1.934816 10 H s 72 1.914610 3 C s
10 -1.750403 1 O s 159 1.675825 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761893D+00
MO Center= 4.5D-01, 4.4D-01, -5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.961893 6 C dxz 165 0.910466 6 C dxz
57 -0.902568 2 C dyz 84 -0.905473 3 C dxz
51 0.880506 2 C dyz 78 0.873642 3 C dxz
138 0.843245 5 C dyz 144 -0.840986 5 C dyz
80 0.647167 3 C dyz 86 -0.633676 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807496D+00
MO Center= 4.6D-01, 4.7D-01, -6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.041995 5 C s 97 14.797232 4 C s
155 10.241677 6 C s 68 -8.726997 3 C s
184 -6.475039 7 C s 99 -6.277707 4 C py
127 6.178870 5 C px 39 5.734755 2 C s
157 4.549190 6 C py 69 -4.307357 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863764D+00
MO Center= 5.8D-01, -9.1D-02, -7.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.315873 6 C s 184 -6.152935 7 C s
185 -4.232364 7 C px 39 3.660971 2 C s
254 3.411955 11 H s 130 -3.231271 5 C s
156 -3.032735 6 C px 244 -2.945133 10 H s
114 -2.742502 4 C dyy 43 -2.456195 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867839D+00
MO Center= 5.5D-01, 3.0D-01, -6.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.747322 2 C dxz 202 -1.685380 7 C dyz
142 1.657737 5 C dxz 115 -1.461180 4 C dyz
86 1.448174 3 C dyz 173 1.439576 6 C dyz
129 -1.039857 5 C pz 71 -1.032917 3 C pz
100 0.989468 4 C pz 158 0.984527 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884179D+00
MO Center= 7.6D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.174637 3 C s 39 -5.227458 2 C s
97 -4.726106 4 C s 130 4.394387 5 C s
188 -4.064398 7 C s 122 -3.332773 5 C s
98 3.279251 4 C px 156 3.005666 6 C px
41 -2.931388 2 C py 143 -2.640262 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898540D+00
MO Center= -1.6D-01, 6.3D-01, -7.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.272227 5 C dyz 113 -1.071762 4 C dxz
171 1.033373 6 C dxz 84 -0.965926 3 C dxz
200 0.888278 7 C dxz 138 -0.840098 5 C dyz
57 -0.712981 2 C dyz 107 0.703313 4 C dxz
239 0.680175 9 H pz 78 0.667453 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913900D+00
MO Center= 2.7D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.413753 2 C s 68 -10.284493 3 C s
126 -8.747640 5 C s 97 8.507595 4 C s
155 8.545110 6 C s 184 -8.352071 7 C s
70 5.565551 3 C py 40 5.425345 2 C px
127 4.769177 5 C px 264 -4.422625 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925102D+00
MO Center= 4.3D-01, 2.9D-01, -5.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.159013 7 C s 39 4.969606 2 C s
186 -4.357431 7 C py 72 -4.139318 3 C s
132 3.767607 5 C py 160 3.746408 6 C px
54 -3.361689 2 C dxy 112 -3.218622 4 C dxy
102 -2.990353 4 C px 40 2.865874 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968510D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685353 2 C dyz 239 0.989082 9 H pz
200 -0.909034 7 C dxz 51 -0.894935 2 C dyz
144 -0.785135 5 C dyz 84 0.769018 3 C dxz
171 -0.660006 6 C dxz 202 0.643804 7 C dyz
86 0.638785 3 C dyz 242 -0.574098 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026522D+00
MO Center= 6.0D-01, 3.4D-01, -7.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.515953 7 C s 39 16.926877 2 C s
68 -13.153672 3 C s 97 13.070282 4 C s
155 12.948007 6 C s 126 -11.980261 5 C s
112 8.457768 4 C dxy 186 -7.631679 7 C py
40 7.503957 2 C px 170 -6.962573 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059468D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.309648 7 C s 72 4.952486 3 C s
132 -4.317682 5 C py 159 -4.263093 6 C s
54 -3.824140 2 C dxy 102 3.434852 4 C px
141 -3.290078 5 C dxy 43 3.041727 2 C s
185 2.708004 7 C px 128 2.688858 5 C py
Vector 224 Occ=0.000000D+00 E= 4.097192D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.677023 10 H pz 269 0.614352 12 H pz
259 0.598817 11 H pz 252 -0.554800 10 H pz
80 -0.477634 3 C dyz 272 -0.470231 12 H pz
86 0.451596 3 C dyz 262 -0.450095 11 H pz
136 -0.426143 5 C dxz 109 -0.398228 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138442D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.815798 10 H pz 252 -0.727474 10 H pz
269 -0.710279 12 H pz 142 -0.703700 5 C dxz
136 0.682992 5 C dxz 272 0.625967 12 H pz
86 0.614226 3 C dyz 80 -0.576378 3 C dyz
78 0.429111 3 C dxz 84 -0.408571 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163378D+00
MO Center= 1.5D+00, 9.7D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857444 11 H pz 115 0.808007 4 C dyz
262 -0.796218 11 H pz 109 -0.717151 4 C dyz
279 -0.640626 13 H pz 167 -0.577831 6 C dyz
173 0.580087 6 C dyz 282 0.570014 13 H pz
86 -0.396381 3 C dyz 113 0.366798 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182077D+00
MO Center= -6.3D-01, 4.9D-01, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.485844 2 C s 68 6.527696 3 C s
130 6.153930 5 C s 155 -5.440775 6 C s
97 -4.952073 4 C s 126 4.762822 5 C s
39 -4.022560 2 C s 188 -3.664351 7 C s
101 -3.543062 4 C s 159 -3.152775 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189653D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.826749 13 H pz 282 -0.759393 13 H pz
142 -0.662008 5 C dxz 269 -0.648271 12 H pz
272 0.640044 12 H pz 173 -0.589662 6 C dyz
158 0.535456 6 C pz 129 -0.515681 5 C pz
167 0.504558 6 C dyz 136 0.479573 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211865D+00
MO Center= 1.8D-01, 1.8D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.041612 2 C s 126 -11.574773 5 C s
68 -10.643491 3 C s 155 10.365393 6 C s
184 -9.286051 7 C s 97 9.154974 4 C s
159 -5.285042 6 C s 70 4.486638 3 C py
40 4.178190 2 C px 43 4.136204 2 C s
Vector 230 Occ=0.000000D+00 E= 4.250073D+00
MO Center= 3.1D-01, 7.8D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.971668 4 C s 184 -5.217772 7 C s
68 -5.061513 3 C s 254 5.078154 11 H s
93 -4.192143 4 C s 112 -3.905914 4 C dxy
114 -3.856302 4 C dyy 39 3.620263 2 C s
43 3.485943 2 C s 101 -3.134568 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266325D+00
MO Center= 7.1D-01, 4.5D-01, -8.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.693057 4 C s 126 -3.685457 5 C s
264 -3.635796 12 H s 140 3.358896 5 C dxx
254 2.873236 11 H s 114 -2.744262 4 C dyy
244 2.743868 10 H s 274 -2.602199 13 H s
122 2.521180 5 C s 83 2.243482 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286665D+00
MO Center= 6.5D-01, 5.0D-01, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.842489 6 C s 126 8.615615 5 C s
184 7.431029 7 C s 39 -5.392323 2 C s
274 -5.203712 13 H s 97 -5.155908 4 C s
188 4.962976 7 C s 140 -4.578375 5 C dxx
264 4.425130 12 H s 151 4.391115 6 C s
Vector 233 Occ=0.000000D+00 E= 4.326058D+00
MO Center= 3.4D-01, 1.8D-01, -5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.273336 4 C s 68 4.860725 3 C s
184 3.913514 7 C s 170 3.707015 6 C dxy
159 -3.475899 6 C s 101 3.058683 4 C s
126 2.962292 5 C s 39 -2.879763 2 C s
155 -2.878299 6 C s 199 2.569851 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.374015D+00
MO Center= 9.1D-01, 7.0D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.101926 4 C s 68 -7.143024 3 C s
43 5.282635 2 C s 101 -5.101680 4 C s
64 4.173559 3 C s 126 -4.053085 5 C s
93 -4.027697 4 C s 155 4.005609 6 C s
184 -3.970309 7 C s 82 3.461462 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406700D+00
MO Center= -2.2D-01, 6.2D-01, -2.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.278509 3 C s 126 7.781199 5 C s
39 -5.614601 2 C s 155 -5.534545 6 C s
97 -5.091268 4 C s 130 -3.553296 5 C s
93 3.097455 4 C s 41 -3.009871 2 C py
122 -2.803079 5 C s 70 -2.441924 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426969D+00
MO Center= 1.6D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.335395 4 C s 128 -4.586243 5 C py
126 -4.294666 5 C s 72 -4.062136 3 C s
99 -4.058697 4 C py 143 3.025614 5 C dyy
93 -2.715318 4 C s 111 -2.719028 4 C dxx
102 -2.607509 4 C px 132 2.550392 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433541D+00
MO Center= -8.2D-01, 1.1D+00, 5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.618434 3 C s 101 -4.489970 4 C s
39 -3.453143 2 C s 40 -3.315210 2 C px
69 2.917943 3 C px 10 -2.713884 1 O s
43 2.587349 2 C s 98 2.522612 4 C px
170 -2.482734 6 C dxy 184 2.244189 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508679D+00
MO Center= 4.7D-01, 4.3D-01, -6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.494528 2 C s 159 -7.318425 6 C s
155 5.962231 6 C s 188 -5.703456 7 C s
39 -5.362076 2 C s 126 -4.977507 5 C s
130 4.967613 5 C s 41 -4.485909 2 C py
128 4.507514 5 C py 69 -4.409358 3 C px
Vector 239 Occ=0.000000D+00 E= 4.535329D+00
MO Center= 7.5D-01, 7.2D-02, -8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.527375 3 C s 130 -4.670453 5 C s
41 -4.598805 2 C py 128 4.385940 5 C py
274 4.241343 13 H s 83 4.155104 3 C dxy
185 4.118955 7 C px 98 -4.054058 4 C px
73 3.788768 3 C px 69 -3.748005 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580391D+00
MO Center= 4.7D-01, 7.7D-02, -6.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.045536 11 H s 112 -5.230776 4 C dxy
114 -5.151650 4 C dyy 264 -4.284303 12 H s
140 4.180284 5 C dxx 244 -4.025835 10 H s
184 -3.990108 7 C s 83 -3.824150 3 C dxy
85 3.298630 3 C dyy 159 -3.114145 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730599D+00
MO Center= 3.2D-01, 2.4D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.530380 7 C s 39 7.469851 2 C s
56 -7.093359 2 C dyy 93 -6.192694 4 C s
122 6.223166 5 C s 199 -6.041479 7 C dxy
64 5.846909 3 C s 151 -5.564379 6 C s
126 -5.484313 5 C s 68 -5.413512 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839410D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.900030 4 C s 126 2.649346 5 C s
244 2.595986 10 H s 159 2.486335 6 C s
264 -2.367986 12 H s 188 -2.163519 7 C s
83 2.150289 3 C dxy 68 -2.041108 3 C s
160 -2.006234 6 C px 189 -1.927370 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881872D+00
MO Center= 4.1D-01, 7.9D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.640999 3 C s 188 -4.722896 7 C s
155 -4.472396 6 C s 43 4.339905 2 C s
130 4.104171 5 C s 170 3.692060 6 C dxy
83 -3.312964 3 C dxy 40 -2.493995 2 C px
101 -2.479561 4 C s 274 2.223187 13 H s
Vector 244 Occ=0.000000D+00 E= 5.069066D+00
MO Center= 9.2D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.956037 6 C dxy 39 -2.191485 2 C s
274 1.993818 13 H s 264 -1.956521 12 H s
35 1.741693 2 C s 199 1.727615 7 C dxy
130 -1.700410 5 C s 254 -1.686299 11 H s
101 -1.621281 4 C s 85 -1.564112 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187621D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517133 1 O pz 5 -1.221403 1 O pz
13 -1.071507 1 O pz 46 -0.771753 2 C pz
17 0.548187 1 O pz 212 0.387058 8 O pz
75 0.377100 3 C pz 191 0.337007 7 C pz
208 -0.326133 8 O pz 42 0.302177 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231085D+00
MO Center= 4.9D-01, 5.6D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.592609 2 C s 159 -4.998626 6 C s
189 2.071355 7 C px 37 -1.925784 2 C py
54 -1.841174 2 C dxy 66 -1.631725 3 C py
190 -1.401178 7 C py 131 -1.353993 5 C px
199 1.299763 7 C dxy 74 1.237160 3 C py
Vector 247 Occ=0.000000D+00 E= 5.256411D+00
MO Center= 9.8D-01, 9.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.160284 5 C s 73 -1.669934 3 C px
161 -1.654624 6 C py 131 -1.468327 5 C px
65 1.451858 3 C px 83 -1.403468 3 C dxy
94 1.382601 4 C px 74 1.281747 3 C py
112 -1.283650 4 C dxy 64 1.202162 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314643D+00
MO Center= -8.5D-01, -1.9D+00, 6.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541574 8 O pz 191 -1.345720 7 C pz
208 -1.231322 8 O pz 46 1.082327 2 C pz
216 -1.059540 8 O pz 220 0.708217 8 O pz
162 0.686730 6 C pz 75 -0.549220 3 C pz
9 -0.430561 1 O pz 187 0.413534 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363873D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.140786 2 C s 114 -3.854063 4 C dyy
159 -3.644641 6 C s 140 3.323150 5 C dxx
254 2.941079 11 H s 83 -2.602300 3 C dxy
85 2.493760 3 C dyy 170 2.502056 6 C dxy
264 -2.328617 12 H s 93 -2.250882 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383492D+00
MO Center= 1.2D+00, 1.3D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.020102 5 C dxx 112 3.816721 4 C dxy
264 3.263092 12 H s 254 -2.949843 11 H s
172 2.852298 6 C dyy 43 2.515188 2 C s
159 -2.454182 6 C s 122 -2.135892 5 C s
141 -2.061529 5 C dxy 114 2.035194 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641432D+00
MO Center= -5.0D-01, -1.5D+00, 3.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.872938 7 C s 43 4.095603 2 C s
185 -3.922883 7 C px 189 3.733963 7 C px
159 -3.677553 6 C s 41 3.582932 2 C py
160 3.479119 6 C px 72 -3.392043 3 C s
156 -3.286335 6 C px 155 2.374980 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904598D+00
MO Center= -1.9D+00, 3.1D-01, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.916893 7 C s 186 3.124042 7 C py
40 -2.986335 2 C px 155 -2.762648 6 C s
68 2.691877 3 C s 188 -2.653254 7 C s
39 -2.465563 2 C s 83 -2.393183 3 C dxy
43 2.339746 2 C s 69 2.108328 3 C px
Vector 253 Occ=0.000000D+00 E= 6.271155D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.106904 3 C dxy 72 2.028872 3 C s
188 -1.966991 7 C s 56 -1.862416 2 C dyy
68 -1.858220 3 C s 159 1.828322 6 C s
101 -1.619201 4 C s 7 -1.439670 1 O px
97 1.393354 4 C s 8 1.367689 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535109D+00
MO Center= -7.7D-01, -1.5D+00, 5.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.616856 3 C s 199 -4.514960 7 C dxy
39 4.275198 2 C s 101 4.014553 4 C s
155 3.900098 6 C s 43 -3.717623 2 C s
184 -3.339494 7 C s 40 3.305822 2 C px
170 -2.987972 6 C dxy 126 -2.848949 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037704D+00
MO Center= -1.4D+00, -1.1D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.321658 8 O dxz 22 1.269103 1 O dyz
28 -0.752822 1 O dyz 225 -0.676716 8 O dyz
229 -0.674536 8 O dxz 231 0.341033 8 O dyz
200 0.298407 7 C dxz 242 0.178604 9 H pz
171 0.162443 6 C dxz 13 -0.136918 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069549D+00
MO Center= -1.6D+00, -7.0D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.474931 1 O dyz 223 -0.977164 8 O dxz
28 -0.911168 1 O dyz 225 0.759428 8 O dyz
57 0.562138 2 C dyz 229 0.519856 8 O dxz
20 0.409952 1 O dxz 231 -0.410263 8 O dyz
200 -0.395159 7 C dxz 84 0.303041 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094259D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.852413 1 O dxz 26 -1.186449 1 O dxz
55 -0.567737 2 C dxz 223 0.459312 8 O dxz
22 -0.377642 1 O dyz 225 0.314014 8 O dyz
229 -0.255267 8 O dxz 28 0.250380 1 O dyz
13 -0.241427 1 O pz 86 -0.235509 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143583D+00
MO Center= -7.5D-01, -2.1D+00, 5.6D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.337225 7 C dxy 170 1.881081 6 C dxy
130 1.462428 5 C s 56 1.437019 2 C dyy
68 -1.193279 3 C s 126 -1.173004 5 C s
83 -1.145056 3 C dxy 198 -1.083955 7 C dxx
112 -1.035392 4 C dxy 226 0.947191 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295782D+00
MO Center= -8.6D-01, -1.9D+00, 6.5D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.689873 8 O dyz 231 -1.221830 8 O dyz
223 0.932692 8 O dxz 202 -0.850325 7 C dyz
229 -0.673385 8 O dxz 55 0.550246 2 C dxz
20 -0.539385 1 O dxz 200 -0.494252 7 C dxz
216 -0.476279 8 O pz 26 0.432396 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398385D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.179388 1 O s 184 -1.736398 7 C s
54 1.643837 2 C dxy 12 1.585875 1 O py
188 1.493203 7 C s 234 -1.368681 9 H s
19 -1.347013 1 O dxy 39 -1.329145 2 C s
101 -1.305364 4 C s 25 1.193208 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507900D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.600390 1 O s 40 2.156838 2 C px
35 -2.053398 2 C s 68 -1.956234 3 C s
11 1.804470 1 O px 53 -1.784057 2 C dxx
244 -1.556944 10 H s 130 1.502738 5 C s
85 1.434804 3 C dyy 64 1.395390 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571268D+00
MO Center= -1.2D+00, -1.3D+00, 9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.560860 6 C s 54 2.491903 2 C dxy
201 1.562687 7 C dyy 43 -1.370793 2 C s
101 -1.321752 4 C s 155 -1.220664 6 C s
198 -1.212406 7 C dxx 39 1.136529 2 C s
25 1.128249 1 O dxy 19 -1.111132 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634995D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.669779 8 O s 184 3.812741 7 C s
155 -3.426705 6 C s 39 -3.235972 2 C s
10 -3.111757 1 O s 186 3.104092 7 C py
43 -2.483683 2 C s 101 2.428693 4 C s
126 2.155113 5 C s 234 2.046410 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721537D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.840687 8 O s 68 6.107533 3 C s
155 -5.718956 6 C s 39 -5.592791 2 C s
184 4.862559 7 C s 40 -4.582208 2 C px
186 4.307558 7 C py 130 -3.995779 5 C s
10 -3.870414 1 O s 188 3.711597 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777735D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.824951 4 C s 64 3.606139 3 C s
122 3.536556 5 C s 39 2.829781 2 C s
97 2.734991 4 C s 151 2.480546 6 C s
126 2.238733 5 C s 155 2.073601 6 C s
101 1.969842 4 C s 35 1.853883 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883166D+00
MO Center= 4.7D-01, 3.6D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.944567 3 C s 39 3.861398 2 C s
151 -3.481679 6 C s 122 -3.295746 5 C s
35 3.228217 2 C s 126 -2.848667 5 C s
68 2.101847 3 C s 155 -1.916598 6 C s
81 -1.706063 3 C dzz 76 -1.691697 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932051D+00
MO Center= 2.8D-01, -2.0D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.660235 7 C s 93 -3.221228 4 C s
39 3.071436 2 C s 184 2.870530 7 C s
151 2.797967 6 C s 35 2.684778 2 C s
155 2.583850 6 C s 101 2.386036 4 C s
188 2.301168 7 C s 195 -2.087662 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090165D+00
MO Center= 5.7D-01, 1.5D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.075548 7 C s 188 -5.455677 7 C s
97 5.143117 4 C s 101 -4.582734 4 C s
39 -3.648647 2 C s 180 3.458938 7 C s
93 3.275730 4 C s 43 3.199100 2 C s
155 -3.106102 6 C s 130 3.028650 5 C s
Vector 269 Occ=0.000000D+00 E= 9.133972D+00
MO Center= 4.9D-01, 3.3D-01, -6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.166124 6 C s 43 -6.022098 2 C s
68 -5.929003 3 C s 130 -5.693295 5 C s
39 5.664570 2 C s 155 -4.768821 6 C s
126 4.458844 5 C s 72 3.687867 3 C s
64 -2.875854 3 C s 45 2.834201 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231478D+00
MO Center= 6.8D-01, 3.3D-01, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.849977 4 C s 126 -6.817756 5 C s
68 -6.763422 3 C s 184 -6.727370 7 C s
155 6.456357 6 C s 39 6.358327 2 C s
130 3.096770 5 C s 101 -2.855383 4 C s
188 -2.777780 7 C s 43 2.608523 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791318D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.813221 1 O s 10 5.399497 1 O s
43 3.881033 2 C s 209 3.684118 8 O s
159 -3.048100 6 C s 213 3.051103 8 O s
18 -2.917446 1 O dxx 23 -2.926017 1 O dzz
21 -2.907778 1 O dyy 14 -2.803465 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808508D+01
MO Center= -1.1D+00, -1.6D+00, 8.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.598151 8 O s 209 6.486843 8 O s
39 -4.924721 2 C s 10 -4.446241 1 O s
184 4.289054 7 C s 155 -3.991236 6 C s
68 3.670756 3 C s 6 -3.447415 1 O s
186 3.412855 7 C py 126 3.075747 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478966D+01
MO Center= 7.6D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.159363 2 C s 151 2.986933 6 C s
155 2.967111 6 C s 93 2.924919 4 C s
64 2.681854 3 C s 122 2.681965 5 C s
97 2.657897 4 C s 68 2.536827 3 C s
126 2.528969 5 C s 184 2.380325 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594818D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.580603 4 C s 155 -5.077334 6 C s
151 -4.219821 6 C s 93 3.827800 4 C s
101 -3.728424 4 C s 188 -3.429475 7 C s
147 3.129878 6 C s 89 -2.952954 4 C s
159 2.828311 6 C s 64 2.231753 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599945D+01
MO Center= 2.1D-01, 7.8D-01, -3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.507286 6 C s 68 6.138474 3 C s
184 -5.590181 7 C s 155 4.543947 6 C s
64 4.368750 3 C s 72 -4.094651 3 C s
101 4.056794 4 C s 60 -3.448004 3 C s
126 -3.349517 5 C s 97 -3.307072 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603563D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.351396 5 C s 43 5.851748 2 C s
130 5.636765 5 C s 184 5.469482 7 C s
122 -4.397626 5 C s 188 -4.181943 7 C s
180 3.661425 7 C s 118 3.446671 5 C s
39 -3.099385 2 C s 176 -2.912960 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613814D+01
MO Center= -1.1D-01, 2.8D-01, -9.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.970832 2 C s 130 -6.045758 5 C s
188 5.402766 7 C s 43 -5.348446 2 C s
35 4.422046 2 C s 31 -3.604760 2 C s
155 -3.304468 6 C s 101 3.083139 4 C s
53 -2.868427 2 C dxx 97 -2.851547 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666210D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.164261 2 C s 184 -4.905721 7 C s
68 -4.301628 3 C s 64 -3.173674 3 C s
35 3.131875 2 C s 155 2.939518 6 C s
180 -2.822940 7 C s 151 2.778484 6 C s
97 2.734158 4 C s 122 -2.730910 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725259D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.476164 8 O s 209 3.866228 8 O s
6 3.591798 1 O s 10 3.521582 1 O s
205 -3.253871 8 O s 43 3.207435 2 C s
2 -2.862361 1 O s 159 -2.633384 6 C s
14 -2.306480 1 O s 188 2.151406 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813057D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.275668 8 O s 10 6.240303 1 O s
39 5.601879 2 C s 184 -4.343207 7 C s
43 4.076949 2 C s 68 -4.072476 3 C s
155 4.069332 6 C s 6 3.858507 1 O s
186 -3.382704 7 C py 40 3.349467 2 C px
center of mass
--------------
x = -0.06277582 y = -0.07753892 z = -0.02936649
moments of inertia (a.u.)
------------------
603.071478761549 -100.899843044377 64.022685538203
-100.899843044377 728.629314269333 10.092367376395
64.022685538203 10.092367376395 1320.352223788725
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304011 0.275244 0.275244 -0.246478
1 0 1 0 2.098996 1.025542 1.025542 0.047912
1 0 0 1 0.000491 0.990181 0.990181 -1.979870
2 2 0 0 -42.719375 -222.126062 -222.126062 401.532750
2 1 1 0 -7.547278 -26.896998 -26.896998 46.246719
2 1 0 1 0.268550 17.892868 17.892868 -35.517186
2 0 2 0 -48.027164 -188.376235 -188.376235 328.725307
2 0 1 1 0.626439 2.656550 2.656550 -4.686662
2 0 0 2 -39.981255 -21.597826 -21.597826 3.214396
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.171117 0.460212 0.329027 -0.000035 0.000040 0.000026
2 C -1.549882 0.524155 0.098356 -0.000063 -0.000051 -0.000086
3 C -0.271029 2.795671 -0.014979 0.000120 0.000056 -0.000158
4 C 2.372254 2.904604 -0.245129 -0.000039 0.000017 0.000108
5 C 3.682517 0.624663 -0.363017 -0.000007 0.000034 0.000017
6 C 2.416313 -1.675557 -0.251977 -0.000026 -0.000092 -0.000121
7 C -0.277364 -1.901839 -0.006769 0.000085 0.000081 0.000093
8 O -1.443090 -3.987413 0.106894 0.000046 -0.000016 0.000072
9 H -4.740674 2.183925 0.368268 0.000006 -0.000059 -0.000016
10 H -1.353110 4.544850 0.082515 -0.000006 0.000008 0.000045
11 H 3.338471 4.705054 -0.327629 0.000000 -0.000010 0.000036
12 H 5.726633 0.638547 -0.544330 -0.000035 0.000034 0.000002
13 H 3.459000 -3.437041 -0.344980 -0.000046 -0.000042 -0.000020
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.13 |
----------------------------------------
| WALL | 0.00 | 6.90 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -382.25276671 -1.7D-06 0.00009 0.00003 0.00185 0.00559 1188.8
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 1.39287 0.00003
2 Stretch 1 9 0.96088 -0.00006
3 Stretch 2 3 1.38075 0.00007
4 Stretch 2 7 1.45074 0.00001
5 Stretch 3 4 1.40524 -0.00007
6 Stretch 3 10 1.08965 0.00001
7 Stretch 4 5 1.39293 0.00000
8 Stretch 4 11 1.08216 -0.00001
9 Stretch 5 6 1.39070 0.00006
10 Stretch 5 12 1.08597 -0.00003
11 Stretch 6 7 1.43633 -0.00009
12 Stretch 6 13 1.08432 0.00001
13 Stretch 7 8 1.26577 -0.00001
14 Bend 1 2 3 120.86724 0.00002
15 Bend 1 2 7 116.36636 -0.00000
16 Bend 2 1 9 106.92986 0.00001
17 Bend 2 3 4 121.82621 -0.00001
18 Bend 2 3 10 118.67922 0.00000
19 Bend 2 7 6 112.97564 0.00003
20 Bend 2 7 8 122.92443 0.00001
21 Bend 3 2 7 122.76625 -0.00002
22 Bend 3 4 5 117.63436 0.00000
23 Bend 3 4 11 120.65816 0.00000
24 Bend 4 3 10 119.49439 0.00001
25 Bend 4 5 6 121.09021 0.00002
26 Bend 4 5 12 119.59784 -0.00003
27 Bend 5 4 11 121.70747 -0.00000
28 Bend 5 6 7 123.70629 -0.00002
29 Bend 5 6 13 120.35324 0.00004
30 Bend 6 5 12 119.31195 0.00001
31 Bend 6 7 8 124.09993 -0.00004
32 Bend 7 6 13 115.94025 -0.00002
33 Torsion 1 2 3 4 179.93735 -0.00003
34 Torsion 1 2 3 10 0.09165 0.00001
35 Torsion 1 2 7 6 179.82381 -0.00001
36 Torsion 1 2 7 8 -0.15172 -0.00001
37 Torsion 2 3 4 5 0.14422 0.00004
38 Torsion 2 3 4 11 -179.89603 0.00002
39 Torsion 2 7 6 5 0.35245 0.00004
40 Torsion 2 7 6 13 -179.81709 0.00002
41 Torsion 3 2 1 9 0.33724 0.00002
42 Torsion 3 2 7 6 -0.31815 -0.00003
43 Torsion 3 2 7 8 179.70632 -0.00002
44 Torsion 3 4 5 6 -0.11296 -0.00003
45 Torsion 3 4 5 12 179.89706 -0.00002
46 Torsion 4 3 2 7 0.08553 -0.00001
47 Torsion 4 5 6 7 -0.15162 -0.00002
48 Torsion 4 5 6 13 -179.97494 0.00001
49 Torsion 5 4 3 10 179.98869 0.00000
50 Torsion 5 6 7 8 -179.67235 0.00004
51 Torsion 6 5 4 11 179.92773 -0.00001
52 Torsion 7 2 1 9 -179.80182 -0.00000
53 Torsion 7 2 3 10 -179.76017 0.00003
54 Torsion 7 6 5 12 179.83838 -0.00002
55 Torsion 8 7 6 13 0.15811 0.00001
56 Torsion 10 3 4 11 -0.05156 -0.00001
57 Torsion 11 4 5 12 -0.06224 -0.00001
58 Torsion 12 5 6 13 0.01507 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11872E-06
Largest S eigenvalue : 6.78389E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 298.5
Time prior to 1st pass: 298.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527648345 -7.19D+02 1.36D-04 1.66D-05 300.1
d= 0,ls=0.0,diis 2 -382.2527674789 -2.64D-06 8.86D-06 1.86D-07 301.8
d= 0,ls=0.0,diis 3 -382.2527675054 -2.65D-08 8.02D-06 8.69D-08 303.4
Total DFT energy = -382.252767505385
One electron energy = -1198.377222530007
Coulomb energy = 530.870892942589
Exchange-Corr. energy = -51.869624448430
Nuclear repulsion energy = 337.123186530463
Numeric. integr. density = 57.999997058006
Total iterative time = 4.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899668D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463273 1 O s
10 0.038680 1 O s 43 0.030303 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887393D+01
MO Center= -7.6D-01, -2.1D+00, 5.4D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045647 8 O s 39 -0.025792 2 C s
155 -0.025084 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005326D+01
MO Center= -8.2D-01, 2.8D-01, 5.2D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565173 2 C s 31 0.452670 2 C s
39 0.059287 2 C s 35 0.033852 2 C s
188 0.028771 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004251D+01
MO Center= -1.5D-01, -1.0D+00, -4.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565188 7 C s 176 0.452861 7 C s
184 0.051003 7 C s 180 0.034676 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001403D+01
MO Center= -1.4D-01, 1.5D+00, -8.3D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565038 3 C s 60 0.452625 3 C s
159 -0.045709 6 C s 68 0.042201 3 C s
64 0.038581 3 C s 155 0.027490 6 C s
101 0.026786 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000836D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564632 5 C s 118 0.452366 5 C s
126 0.046958 5 C s 130 -0.043974 5 C s
43 -0.042235 2 C s 122 0.036791 5 C s
188 0.030469 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000153D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564569 4 C s 89 0.452286 4 C s
97 0.044120 4 C s 93 0.037945 4 C s
188 -0.035177 7 C s 101 -0.033364 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987001D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044407 6 C s 151 0.036814 6 C s
159 -0.025340 6 C s
Vector 9 Occ=2.000000D+00 E=-8.944864D-01
MO Center= -2.0D+00, 3.8D-01, 1.6D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508268 1 O s 10 0.350058 1 O s
2 -0.172169 1 O s 35 0.129406 2 C s
39 0.123576 2 C s 1 -0.111612 1 O s
233 0.093479 9 H s 40 0.070048 2 C px
68 -0.067782 3 C s 36 -0.066526 2 C px
Vector 10 Occ=2.000000D+00 E=-7.910981D-01
MO Center= -5.7D-01, -1.7D+00, 3.6D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459592 8 O s 213 0.358327 8 O s
180 0.208393 7 C s 184 0.168552 7 C s
205 -0.159279 8 O s 204 -0.103276 8 O s
176 -0.097317 7 C s 39 -0.092819 2 C s
211 0.090845 8 O py 151 0.084624 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677283D-01
MO Center= 6.9D-01, 6.0D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248559 4 C s 64 0.245100 3 C s
122 0.238535 5 C s 151 0.168845 6 C s
35 0.156959 2 C s 209 -0.107704 8 O s
97 0.097199 4 C s 213 -0.097557 8 O s
89 -0.093872 4 C s 60 -0.089930 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705532D-01
MO Center= 6.0D-01, 4.0D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268685 3 C s 122 -0.263491 5 C s
151 -0.238718 6 C s 35 0.210424 2 C s
155 -0.108773 6 C s 68 0.107550 3 C s
6 -0.101569 1 O s 60 -0.101981 3 C s
118 0.097201 5 C s 126 -0.095921 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433303D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272165 4 C s 35 -0.219076 2 C s
180 -0.219035 7 C s 151 -0.180161 6 C s
209 0.161395 8 O s 213 0.145288 8 O s
39 -0.110449 2 C s 155 -0.110038 6 C s
89 -0.100773 4 C s 182 -0.097003 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537235D-01
MO Center= -3.1D-01, 3.1D-01, 7.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210236 2 C s 151 0.194654 6 C s
64 0.188151 3 C s 68 0.157215 3 C s
35 -0.155208 2 C s 189 0.155064 7 C px
188 0.149228 7 C s 7 -0.138754 1 O px
159 -0.135755 6 C s 8 0.130041 1 O py
Vector 15 Occ=2.000000D+00 E=-4.159790D-01
MO Center= 5.5D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226432 7 C s 93 0.201939 4 C s
122 -0.195231 5 C s 65 0.125134 3 C px
152 -0.124023 6 C px 37 -0.121912 2 C py
209 -0.121907 8 O s 213 -0.104695 8 O s
264 -0.104484 12 H s 35 -0.102829 2 C s
Vector 16 Occ=2.000000D+00 E=-3.715267D-01
MO Center= -2.3D-01, 4.8D-01, -2.3D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161138 1 O px 36 -0.150048 2 C px
151 0.146597 6 C s 8 -0.144717 1 O py
130 0.133208 5 C s 66 0.131956 3 C py
234 -0.124951 9 H s 11 0.118645 1 O px
95 0.115608 4 C py 274 0.112952 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204136D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157831 4 C px 123 0.149711 5 C px
180 0.138704 7 C s 65 -0.135025 3 C px
254 0.129350 11 H s 188 0.123108 7 C s
8 0.119139 1 O py 264 0.118496 12 H s
90 0.113209 4 C px 119 0.108037 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006426D-01
MO Center= 7.1D-03, 3.5D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160844 2 C py 66 -0.147059 3 C py
7 0.144441 1 O px 11 0.114838 1 O px
181 0.115083 7 C px 180 -0.113928 7 C s
93 0.112354 4 C s 33 0.111689 2 C py
244 -0.106786 10 H s 62 -0.104471 3 C py
Vector 19 Occ=2.000000D+00 E=-2.639085D-01
MO Center= 5.3D-01, 3.8D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.149043 6 C px 66 0.145412 3 C py
244 0.140659 10 H s 35 -0.131059 2 C s
95 -0.122609 4 C py 274 -0.115600 13 H s
130 0.112527 5 C s 243 0.110592 10 H s
36 -0.107670 2 C px 180 0.106770 7 C s
Vector 20 Occ=2.000000D+00 E=-2.454000D-01
MO Center= -1.1D+00, 1.4D-01, 7.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267866 1 O pz 13 0.231589 1 O pz
38 0.196803 2 C pz 5 0.183086 1 O pz
183 0.129885 7 C pz 34 0.127096 2 C pz
67 0.110004 3 C pz 42 0.108066 2 C pz
179 0.082953 7 C pz 212 0.081582 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434225D-01
MO Center= 4.0D-01, 2.1D-01, -5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168369 1 O py 153 0.166159 6 C py
10 -0.163297 1 O s 124 -0.138261 5 C py
123 -0.124053 5 C px 159 0.122998 6 C s
6 -0.120395 1 O s 12 0.120433 1 O py
4 0.118396 1 O py 95 0.116774 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213575D-01
MO Center= -8.2D-01, -6.0D-01, 5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271267 4 C s 188 -0.267943 7 C s
43 0.250845 2 C s 211 -0.206573 8 O py
213 0.195267 8 O s 8 -0.178869 1 O py
209 0.150692 8 O s 215 -0.150062 8 O py
10 0.145651 1 O s 207 -0.145310 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960948D-01
MO Center= 8.0D-01, -4.1D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152502 4 C px 181 0.148733 7 C px
123 0.145425 5 C px 65 0.140595 3 C px
152 -0.132286 6 C px 156 -0.123225 6 C px
264 0.120323 12 H s 7 0.117337 1 O px
211 -0.113904 8 O py 274 -0.112429 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813098D-01
MO Center= -6.7D-02, -4.4D-01, -1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167598 7 C py 211 -0.166985 8 O py
37 -0.150501 2 C py 213 0.143428 8 O s
210 -0.134427 8 O px 124 0.132042 5 C py
153 -0.130234 6 C py 207 -0.119250 8 O py
215 -0.119378 8 O py 178 0.116554 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793787D-01
MO Center= -3.6D-01, -1.3D-01, 1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270064 1 O pz 13 0.244061 1 O pz
5 0.185393 1 O pz 183 -0.142553 7 C pz
125 -0.141812 5 C pz 154 -0.140033 6 C pz
212 -0.128555 8 O pz 96 -0.113726 4 C pz
216 -0.109092 8 O pz 158 -0.102924 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433628D-01
MO Center= 2.0D-01, -2.8D-01, -3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241909 8 O pz 216 0.213961 8 O pz
96 -0.184352 4 C pz 183 0.171048 7 C pz
208 0.166273 8 O pz 67 -0.144993 3 C pz
100 -0.138915 4 C pz 125 -0.127659 5 C pz
92 -0.121858 4 C pz 71 -0.114917 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.367119D-02
MO Center= 3.8D-01, 3.6D-01, -5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219411 3 C pz 71 0.197223 3 C pz
125 -0.193758 5 C pz 154 -0.185589 6 C pz
129 -0.173587 5 C pz 9 -0.164471 1 O pz
13 -0.159088 1 O pz 158 -0.156411 6 C pz
63 0.146380 3 C pz 38 0.140055 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.376441D-02
MO Center= -5.7D-01, -1.8D+00, 3.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.997759 2 C s 159 -0.918566 6 C s
189 0.459568 7 C px 210 0.343799 8 O px
214 0.334475 8 O px 190 -0.279171 7 C py
160 0.256422 6 C px 72 -0.242238 3 C s
206 0.240557 8 O px 130 0.219134 5 C s
Vector 29 Occ=2.000000D+00 E=-6.389824D-03
MO Center= 8.3D-02, -3.8D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248605 8 O pz 216 0.237790 8 O pz
100 0.203553 4 C pz 42 -0.197256 2 C pz
96 0.192793 4 C pz 38 -0.177269 2 C pz
158 -0.174885 6 C pz 208 0.171390 8 O pz
154 -0.164544 6 C pz 162 -0.145816 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472363D-02
MO Center= -7.9D-01, 3.3D+00, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.854925 2 C s 246 -3.578220 10 H s
130 3.240841 5 C s 256 -2.437452 11 H s
159 -2.404005 6 C s 74 2.056771 3 C py
101 1.887380 4 C s 73 -1.601511 3 C px
72 1.452871 3 C s 188 -1.372118 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050305D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.008118 7 C s 159 5.524916 6 C s
130 4.360793 5 C s 160 -3.986543 6 C px
266 -3.849488 12 H s 189 -3.674770 7 C px
256 -3.675394 11 H s 72 3.060500 3 C s
43 -2.932175 2 C s 131 2.921034 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189240D-01
MO Center= 2.0D+00, 9.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.952748 7 C s 43 -7.632570 2 C s
256 5.868680 11 H s 101 5.756079 4 C s
102 -5.578193 4 C px 131 5.361247 5 C px
266 -5.373695 12 H s 130 -4.363289 5 C s
103 -4.203234 4 C py 72 -4.060839 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350518D-01
MO Center= 1.1D+00, -6.3D-02, -1.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.302355 2 C s 159 -10.397851 6 C s
130 9.849545 5 C s 276 -7.730603 13 H s
246 -7.214812 10 H s 161 -6.660014 6 C py
131 -6.126876 5 C px 44 6.003279 2 C px
45 -5.813395 2 C py 73 -5.527506 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493704D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.283405 5 C s 72 7.660407 3 C s
266 -7.033279 12 H s 256 6.981200 11 H s
43 -6.760123 2 C s 103 -6.536652 4 C py
131 6.566705 5 C px 246 -6.088721 10 H s
276 5.784932 13 H s 160 -3.982290 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572172D-01
MO Center= 2.6D-01, 5.3D-01, -4.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.308893 3 C pz 46 -0.758772 2 C pz
162 0.714753 6 C pz 133 -0.512623 5 C pz
104 -0.460525 4 C pz 42 -0.367594 2 C pz
158 0.253322 6 C pz 17 0.221020 1 O pz
38 -0.214426 2 C pz 71 0.201680 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.782037D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.000938 4 C pz 133 -1.580237 5 C pz
75 -0.957210 3 C pz 162 0.448945 6 C pz
187 0.302908 7 C pz 129 -0.246226 5 C pz
100 0.197186 4 C pz 183 0.193374 7 C pz
46 0.191206 2 C pz 125 -0.183876 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852650D-01
MO Center= -6.7D-01, -3.7D-01, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.022778 6 C s 101 -8.085064 4 C s
130 -7.567515 5 C s 44 -5.620613 2 C px
73 5.496617 3 C px 188 4.390941 7 C s
45 3.956980 2 C py 161 3.847621 6 C py
246 3.517460 10 H s 72 3.278148 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888977D-01
MO Center= 1.4D+00, 1.2D+00, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.874009 5 C pz 75 0.610318 3 C pz
188 -0.451648 7 C s 46 -0.345312 2 C pz
101 -0.316400 4 C s 100 -0.309251 4 C pz
162 -0.298086 6 C pz 104 0.267359 4 C pz
71 -0.211961 3 C pz 191 0.186394 7 C pz
Vector 39 Occ=0.000000D+00 E= 2.005481D-01
MO Center= -1.6D+00, 5.6D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.189393 4 C s 188 28.799862 7 C s
43 -17.241772 2 C s 159 -15.240936 6 C s
73 -12.680409 3 C px 72 -10.608777 3 C s
130 -10.510377 5 C s 189 9.478217 7 C px
102 -9.115965 4 C px 44 -6.804278 2 C px
Vector 40 Occ=0.000000D+00 E= 2.118232D-01
MO Center= 3.6D-02, 4.3D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.014035 2 C s 130 15.780712 5 C s
188 -15.579697 7 C s 101 -11.131885 4 C s
131 -7.576838 5 C px 44 6.180320 2 C px
103 6.051358 4 C py 190 -5.497346 7 C py
102 5.078580 4 C px 256 -4.471671 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126864D-01
MO Center= 6.5D-01, 4.2D-01, -9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.542657 3 C pz 162 -0.975419 6 C pz
43 0.778040 2 C s 104 -0.643909 4 C pz
188 -0.608219 7 C s 130 0.598167 5 C s
101 -0.505537 4 C s 129 0.359121 5 C pz
131 -0.348423 5 C px 71 -0.327187 3 C pz
Vector 42 Occ=0.000000D+00 E= 2.193061D-01
MO Center= 2.3D+00, 1.7D+00, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.264515 7 C s 159 -11.303588 6 C s
72 -10.280751 3 C s 160 9.118623 6 C px
189 7.355690 7 C px 130 -7.279994 5 C s
102 -7.235531 4 C px 256 6.525000 11 H s
266 5.645791 12 H s 132 5.529094 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219357D-01
MO Center= 4.2D-01, 2.9D+00, -5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.557349 5 C s 43 21.488362 2 C s
188 -20.902594 7 C s 159 -9.969440 6 C s
131 -8.741196 5 C px 103 7.380022 4 C py
246 -6.952516 10 H s 74 6.081416 3 C py
44 5.728740 2 C px 45 -5.503983 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295834D-01
MO Center= -4.1D-02, -6.9D-02, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.244753 2 C pz 104 -0.840964 4 C pz
162 0.508560 6 C pz 191 0.482247 7 C pz
100 0.360630 4 C pz 75 -0.334350 3 C pz
220 -0.270798 8 O pz 158 -0.233526 6 C pz
133 -0.210112 5 C pz 43 -0.204129 2 C s
Vector 45 Occ=0.000000D+00 E= 2.364944D-01
MO Center= 1.5D+00, 7.8D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.675311 2 C s 159 -18.074460 6 C s
131 -12.441687 5 C px 130 11.536863 5 C s
101 -9.518495 4 C s 188 -9.023705 7 C s
266 8.422204 12 H s 189 7.262438 7 C px
44 6.809449 2 C px 72 -6.773263 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417223D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.667004 5 C s 72 26.485744 3 C s
159 24.426640 6 C s 73 18.353527 3 C px
102 15.232427 4 C px 101 -15.003202 4 C s
160 -12.698583 6 C px 43 -11.553417 2 C s
45 11.283893 2 C py 44 -10.236238 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555272D-01
MO Center= 8.4D-01, -5.7D-02, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.870919 4 C pz 133 -2.678770 5 C pz
191 2.428790 7 C pz 46 -1.452294 2 C pz
75 -0.977555 3 C pz 187 -0.445357 7 C pz
100 -0.426339 4 C pz 129 0.411547 5 C pz
220 -0.323106 8 O pz 43 -0.281768 2 C s
Vector 48 Occ=0.000000D+00 E= 2.594332D-01
MO Center= 6.9D-01, 1.1D+00, -8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.226496 3 C s 74 13.169277 3 C py
103 -13.185204 4 C py 43 13.001089 2 C s
101 -11.164452 4 C s 130 -11.199253 5 C s
246 -7.019991 10 H s 102 6.356325 4 C px
256 6.256183 11 H s 161 -5.857334 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603702D-01
MO Center= 5.8D-01, -3.8D-01, -6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.339554 2 C s 72 -19.967139 3 C s
189 17.181979 7 C px 101 -16.505491 4 C s
130 15.657884 5 C s 132 15.309365 5 C py
102 -14.068330 4 C px 159 -12.816381 6 C s
160 10.331693 6 C px 190 -6.833678 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635991D-01
MO Center= 9.3D-02, 2.6D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.807515 3 C pz 46 3.632165 2 C pz
104 1.858135 4 C pz 162 -1.612659 6 C pz
133 0.622433 5 C pz 191 -0.535285 7 C pz
71 0.493477 3 C pz 158 0.440558 6 C pz
73 -0.402520 3 C px 72 -0.384498 3 C s
Vector 51 Occ=0.000000D+00 E= 2.706038D-01
MO Center= 1.3D+00, 4.8D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.160163 2 C s 160 9.947322 6 C px
131 -8.284383 5 C px 276 -7.978118 13 H s
266 7.167434 12 H s 159 -6.572419 6 C s
103 6.353648 4 C py 44 5.401896 2 C px
161 -5.212521 6 C py 256 -5.029459 11 H s
Vector 52 Occ=0.000000D+00 E= 2.752008D-01
MO Center= 4.7D-01, 4.1D-01, -6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.187929 4 C s 159 -13.796840 6 C s
130 -12.185263 5 C s 103 -10.245751 4 C py
72 9.923837 3 C s 43 -9.021356 2 C s
132 -7.473871 5 C py 131 6.205702 5 C px
188 5.782961 7 C s 256 5.734019 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811969D-01
MO Center= 4.4D-01, -5.0D-01, -2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.112337 7 C pz 46 7.473626 2 C pz
162 6.871407 6 C pz 133 -5.856663 5 C pz
75 -5.795563 3 C pz 104 5.258495 4 C pz
130 1.020897 5 C s 189 -0.903457 7 C px
220 0.906365 8 O pz 131 -0.892584 5 C px
Vector 54 Occ=0.000000D+00 E= 2.844864D-01
MO Center= 2.9D-01, 2.1D-02, -6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.860824 5 C s 72 -18.194325 3 C s
102 -9.156874 4 C px 188 -9.078653 7 C s
161 -8.758495 6 C py 159 8.693675 6 C s
131 -8.068953 5 C px 103 7.954038 4 C py
132 7.579495 5 C py 43 -7.518347 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055570D-01
MO Center= 6.1D-01, -2.7D-01, -7.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.148474 6 C s 43 62.326929 2 C s
72 36.189152 3 C s 130 -32.962576 5 C s
102 29.982809 4 C px 189 27.776212 7 C px
132 -25.060036 5 C py 73 16.111886 3 C px
190 -15.631476 7 C py 103 -14.897830 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154416D-01
MO Center= 1.2D+00, -6.6D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.808905 4 C s 188 -49.405052 7 C s
159 -45.266237 6 C s 132 -42.532674 5 C py
130 40.271789 5 C s 160 -37.526615 6 C px
43 -30.686458 2 C s 161 -27.433898 6 C py
73 -15.104693 3 C px 45 -13.723900 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267342D-01
MO Center= 1.1D-01, 1.9D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.034813 4 C s 130 -44.193493 5 C s
188 39.332581 7 C s 43 -26.224381 2 C s
159 -25.818875 6 C s 103 -14.977552 4 C py
72 12.087608 3 C s 132 -9.648756 5 C py
131 9.547261 5 C px 189 8.333792 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385150D-01
MO Center= 1.5D-01, 3.2D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.149771 7 C s 72 -50.240796 3 C s
160 35.131913 6 C px 159 -30.129612 6 C s
132 29.710692 5 C py 102 -28.284324 4 C px
189 27.185222 7 C px 101 18.777622 4 C s
73 -16.948221 3 C px 161 13.191568 6 C py
Vector 59 Occ=0.000000D+00 E= 3.458016D-01
MO Center= 1.0D-01, 4.2D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.208201 5 C s 43 43.110678 2 C s
159 -32.837273 6 C s 72 -29.725590 3 C s
188 -27.876851 7 C s 73 -21.509361 3 C px
44 19.664551 2 C px 45 -17.350542 2 C py
131 -11.626192 5 C px 103 11.408129 4 C py
Vector 60 Occ=0.000000D+00 E= 3.498031D-01
MO Center= 4.7D-01, -1.1D-02, -6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.322093 5 C pz 104 2.173853 4 C pz
162 1.895119 6 C pz 75 -1.780984 3 C pz
46 0.845399 2 C pz 191 -0.699304 7 C pz
158 -0.693993 6 C pz 187 0.670225 7 C pz
129 0.650926 5 C pz 71 0.621389 3 C pz
Vector 61 Occ=0.000000D+00 E= 3.626225D-01
MO Center= -4.1D-01, 8.6D-01, 5.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.573557 7 C s 43 50.428632 2 C s
101 -38.803101 4 C s 72 21.547211 3 C s
130 18.680830 5 C s 102 17.502800 4 C px
73 15.137804 3 C px 44 14.305578 2 C px
159 -13.064575 6 C s 132 -11.298795 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811294D-01
MO Center= -1.7D+00, -1.3D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.724219 2 C pz 17 -2.193981 1 O pz
75 -1.725800 3 C pz 191 -1.211843 7 C pz
72 0.565829 3 C s 188 -0.563996 7 C s
13 0.561066 1 O pz 101 -0.562485 4 C s
220 -0.558333 8 O pz 133 -0.464890 5 C pz
Vector 63 Occ=0.000000D+00 E= 3.947339D-01
MO Center= -8.6D-02, 5.3D-01, -9.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.710465 7 C s 72 34.949321 3 C s
73 21.930536 3 C px 102 18.926375 4 C px
132 -17.883512 5 C py 160 -17.074202 6 C px
101 -15.725707 4 C s 43 14.180157 2 C s
161 -9.835175 6 C py 189 -8.459686 7 C px
Vector 64 Occ=0.000000D+00 E= 4.129911D-01
MO Center= 3.5D-01, 1.0D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.997278 7 C s 72 -28.544958 3 C s
43 -25.772454 2 C s 132 25.398343 5 C py
102 -22.794085 4 C px 159 20.088430 6 C s
160 19.000211 6 C px 130 -14.005172 5 C s
74 -11.135383 3 C py 44 -6.414557 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160602D-01
MO Center= 9.7D-01, 1.1D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.785612 4 C s 102 -13.503764 4 C px
159 -13.320381 6 C s 73 -12.696854 3 C px
43 -11.976080 2 C s 131 10.877547 5 C px
72 -10.526746 3 C s 130 9.938809 5 C s
188 9.120022 7 C s 256 8.386300 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225337D-01
MO Center= -3.0D-01, 1.4D+00, 5.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.839156 5 C s 103 20.232098 4 C py
188 -18.709040 7 C s 74 -16.845810 3 C py
72 -14.922927 3 C s 159 14.109451 6 C s
189 -10.806722 7 C px 256 -9.192676 11 H s
160 -9.089245 6 C px 43 -8.412004 2 C s
Vector 67 Occ=0.000000D+00 E= 4.356975D-01
MO Center= 6.5D-01, 2.3D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.616580 5 C s 43 25.974205 2 C s
72 -24.073648 3 C s 159 -21.484914 6 C s
73 -16.955928 3 C px 131 -15.640541 5 C px
45 -12.033242 2 C py 188 -11.853552 7 C s
102 -9.237884 4 C px 44 9.020533 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440381D-01
MO Center= 9.7D-01, -4.5D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.432761 5 C s 188 -13.906195 7 C s
43 12.592285 2 C s 159 -11.796883 6 C s
161 -11.725371 6 C py 131 -11.423727 5 C px
276 -8.168866 13 H s 45 -6.317921 2 C py
44 6.061193 2 C px 266 5.779936 12 H s
Vector 69 Occ=0.000000D+00 E= 4.543196D-01
MO Center= -1.3D-01, -1.6D+00, -2.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.749443 5 C s 72 -20.421039 3 C s
43 17.815721 2 C s 101 -15.902534 4 C s
132 13.193368 5 C py 102 -11.726904 4 C px
188 -11.390553 7 C s 44 10.349735 2 C px
131 -9.963955 5 C px 160 9.892897 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813475D-01
MO Center= -1.7D+00, -3.2D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.105971 1 O s 130 -6.475454 5 C s
43 -5.063273 2 C s 235 -4.738107 9 H s
72 3.528681 3 C s 132 -3.377993 5 C py
102 3.271839 4 C px 103 -3.114508 4 C py
190 -2.653178 7 C py 217 2.611686 8 O s
Vector 71 Occ=0.000000D+00 E= 4.815100D-01
MO Center= -1.0D+00, -1.7D+00, 7.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.115751 7 C pz 46 -6.252645 2 C pz
162 -3.325619 6 C pz 220 -3.003192 8 O pz
75 2.926612 3 C pz 133 1.796016 5 C pz
17 1.691020 1 O pz 104 -1.668794 4 C pz
216 0.685224 8 O pz 189 0.573510 7 C px
Vector 72 Occ=0.000000D+00 E= 4.910715D-01
MO Center= -1.3D+00, -5.4D-01, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.168650 2 C s 101 -28.630143 4 C s
160 25.552875 6 C px 132 20.078123 5 C py
189 17.726172 7 C px 188 16.343570 7 C s
72 -16.242229 3 C s 190 -12.838139 7 C py
159 -10.926988 6 C s 14 -9.122697 1 O s
Vector 73 Occ=0.000000D+00 E= 4.971031D-01
MO Center= 5.4D-04, -9.1D-01, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.989454 4 C s 159 -39.666111 6 C s
103 -18.325492 4 C py 130 -15.915448 5 C s
188 14.216956 7 C s 189 14.213943 7 C px
45 -13.456857 2 C py 132 -13.179833 5 C py
161 -9.077947 6 C py 43 -7.814050 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061237D-01
MO Center= 4.7D-01, 1.9D-01, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.217227 2 C s 101 -27.910801 4 C s
188 -24.545025 7 C s 130 22.817240 5 C s
131 -13.288201 5 C px 103 9.623134 4 C py
190 -6.809470 7 C py 102 6.421786 4 C px
44 6.271848 2 C px 266 5.589930 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236203D-01
MO Center= 2.2D-02, -7.5D-03, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.725094 5 C s 188 -13.665348 7 C s
161 -13.304088 6 C py 189 -9.776135 7 C px
44 9.563110 2 C px 73 -7.843896 3 C px
101 6.502874 4 C s 45 -5.381938 2 C py
190 5.082159 7 C py 276 -4.857753 13 H s
Vector 76 Occ=0.000000D+00 E= 5.451141D-01
MO Center= 2.8D-01, -2.2D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.943657 7 C s 159 -20.054573 6 C s
101 19.691065 4 C s 189 12.754469 7 C px
73 -10.022037 3 C px 72 -9.778562 3 C s
45 -7.877017 2 C py 160 7.675403 6 C px
217 -5.508888 8 O s 102 -4.985399 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595546D-01
MO Center= 3.9D-01, 2.0D-01, -5.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.033293 7 C s 43 -30.270937 2 C s
130 -29.630023 5 C s 159 13.703202 6 C s
101 11.272950 4 C s 132 10.940800 5 C py
161 10.850947 6 C py 44 -9.973871 2 C px
72 -9.548480 3 C s 102 -9.290453 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703560D-01
MO Center= -1.8D-01, -7.6D-01, -1.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.100088 2 C s 159 -34.482045 6 C s
188 -14.671922 7 C s 189 14.146395 7 C px
190 -10.204157 7 C py 130 9.002538 5 C s
45 -7.430100 2 C py 132 -6.578724 5 C py
102 5.964359 4 C px 126 5.646846 5 C s
Vector 79 Occ=0.000000D+00 E= 5.959308D-01
MO Center= -2.1D-01, -2.4D-01, -7.5D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.101743 3 C s 14 -5.932879 1 O s
131 4.826409 5 C px 217 4.804886 8 O s
103 -4.415041 4 C py 39 4.277715 2 C s
74 4.289093 3 C py 43 4.158112 2 C s
44 -4.159270 2 C px 73 3.272175 3 C px
Vector 80 Occ=0.000000D+00 E= 6.008041D-01
MO Center= 6.2D-01, 2.4D-01, -7.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.117727 4 C s 43 -12.688888 2 C s
155 7.631664 6 C s 188 7.566644 7 C s
130 -7.375883 5 C s 68 -6.003059 3 C s
184 6.028926 7 C s 159 -5.346699 6 C s
217 -4.950739 8 O s 72 3.791610 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141977D-01
MO Center= 3.4D-01, 3.0D-01, -4.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.370339 2 C s 72 -8.464185 3 C s
189 7.891443 7 C px 14 -7.774074 1 O s
184 7.784951 7 C s 68 7.383511 3 C s
159 -6.485297 6 C s 160 6.193812 6 C px
39 6.045885 2 C s 130 5.831761 5 C s
Vector 82 Occ=0.000000D+00 E= 6.343062D-01
MO Center= 8.1D-01, 6.8D-01, -8.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.498030 2 C s 159 -7.668562 6 C s
160 7.020255 6 C px 101 -6.649116 4 C s
130 -5.661751 5 C s 189 5.460012 7 C px
131 -4.746131 5 C px 72 4.577741 3 C s
190 -4.278155 7 C py 74 4.089591 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418619D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.919426 2 C pz 75 -0.675943 3 C pz
142 0.493932 5 C dxz 115 0.455330 4 C dyz
17 -0.387253 1 O pz 55 -0.368264 2 C dxz
173 -0.360842 6 C dyz 159 -0.353908 6 C s
100 0.326794 4 C pz 188 0.321201 7 C s
Vector 84 Occ=0.000000D+00 E= 6.553449D-01
MO Center= -5.4D-02, 6.4D-01, -1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.395051 3 C s 159 14.403767 6 C s
101 -14.145499 4 C s 188 -13.332819 7 C s
73 8.285724 3 C px 102 7.725313 4 C px
160 -7.623573 6 C px 97 7.275915 4 C s
189 -7.095266 7 C px 68 -6.657112 3 C s
Vector 85 Occ=0.000000D+00 E= 6.751087D-01
MO Center= 3.0D-01, 5.8D-01, -4.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.478898 6 C s 101 -11.355240 4 C s
126 11.003097 5 C s 97 -9.586295 4 C s
73 8.329083 3 C px 68 7.476074 3 C s
155 -6.595906 6 C s 103 5.806711 4 C py
130 -5.186884 5 C s 72 4.915971 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805626D-01
MO Center= 7.9D-02, 1.0D+00, -2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.909812 3 C pz 75 -0.647997 3 C pz
67 -0.585095 3 C pz 42 0.574451 2 C pz
100 0.531852 4 C pz 38 -0.405385 2 C pz
96 -0.400942 4 C pz 191 -0.318094 7 C pz
183 -0.243517 7 C pz 162 0.237269 6 C pz
Vector 87 Occ=0.000000D+00 E= 6.955547D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.199072 3 C pz 46 -1.080988 2 C pz
129 1.046514 5 C pz 191 0.893136 7 C pz
162 -0.697074 6 C pz 71 -0.683184 3 C pz
158 0.632643 6 C pz 43 -0.616963 2 C s
125 -0.574777 5 C pz 154 -0.432015 6 C pz
Vector 88 Occ=0.000000D+00 E= 6.977264D-01
MO Center= -2.4D-01, 2.2D-01, -2.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.479936 2 C s 159 -17.134144 6 C s
101 -14.654706 4 C s 189 13.032180 7 C px
130 -11.612194 5 C s 160 10.241691 6 C px
190 -8.355850 7 C py 73 8.072869 3 C px
161 7.708337 6 C py 126 -7.625742 5 C s
Vector 89 Occ=0.000000D+00 E= 7.224041D-01
MO Center= 6.7D-01, 2.1D-01, -7.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.231952 4 C pz 162 0.917287 6 C pz
104 -0.797428 4 C pz 158 -0.725715 6 C pz
191 -0.608540 7 C pz 42 -0.592099 2 C pz
187 -0.554081 7 C pz 96 -0.525487 4 C pz
46 0.507876 2 C pz 101 -0.369396 4 C s
Vector 90 Occ=0.000000D+00 E= 7.305156D-01
MO Center= 1.4D-01, 8.0D-01, -3.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.593638 3 C s 132 -17.139607 5 C py
102 14.401852 4 C px 188 -14.201111 7 C s
159 -13.272752 6 C s 160 -11.006675 6 C px
130 -8.837325 5 C s 103 -8.300274 4 C py
101 7.465952 4 C s 74 7.204887 3 C py
Vector 91 Occ=0.000000D+00 E= 7.336959D-01
MO Center= 2.3D-01, 3.7D-01, -4.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.931953 6 C s 101 -16.206090 4 C s
130 -15.790266 5 C s 43 -15.132605 2 C s
72 13.981840 3 C s 45 11.355786 2 C py
73 11.103573 3 C px 68 -10.890665 3 C s
155 -10.388733 6 C s 189 -9.201476 7 C px
Vector 92 Occ=0.000000D+00 E= 7.532570D-01
MO Center= 4.6D-01, 3.5D-01, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.968069 7 C s 130 -30.943223 5 C s
43 -27.502136 2 C s 101 24.254576 4 C s
39 12.987941 2 C s 44 -10.973266 2 C px
103 -9.459109 4 C py 131 8.834956 5 C px
126 8.459439 5 C s 189 7.546613 7 C px
Vector 93 Occ=0.000000D+00 E= 7.593931D-01
MO Center= -6.2D-01, 3.3D-01, 3.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.450979 7 C s 75 -1.394760 3 C pz
46 1.361194 2 C pz 104 1.144378 4 C pz
130 -1.095677 5 C s 187 -0.798485 7 C pz
43 -0.793880 2 C s 101 0.765540 4 C s
71 0.655683 3 C pz 100 -0.620096 4 C pz
Vector 94 Occ=0.000000D+00 E= 7.733432D-01
MO Center= 2.2D-01, 3.4D-01, -4.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.442238 2 C pz 158 -1.226634 6 C pz
162 1.177543 6 C pz 71 -1.132472 3 C pz
133 -0.879538 5 C pz 75 0.684781 3 C pz
129 0.639541 5 C pz 188 0.614308 7 C s
191 -0.546438 7 C pz 57 0.520854 2 C dyz
Vector 95 Occ=0.000000D+00 E= 7.771154D-01
MO Center= 1.1D+00, 4.2D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.220369 5 C pz 104 2.096552 4 C pz
129 1.628867 5 C pz 162 1.635519 6 C pz
75 -1.549476 3 C pz 100 -1.467054 4 C pz
71 0.965302 3 C pz 46 0.889688 2 C pz
158 -0.873013 6 C pz 191 -0.815646 7 C pz
Vector 96 Occ=0.000000D+00 E= 7.836143D-01
MO Center= 1.2D+00, 2.9D-01, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.524727 5 C s 188 -20.463014 7 C s
159 14.653659 6 C s 97 12.849937 4 C s
189 -10.109630 7 C px 101 -9.825929 4 C s
160 -9.435043 6 C px 126 -8.332452 5 C s
103 7.341326 4 C py 39 6.117402 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006810D-01
MO Center= 7.5D-01, 1.0D+00, -9.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.538178 2 C s 188 -29.228240 7 C s
130 24.524959 5 C s 101 -21.505577 4 C s
97 14.281754 4 C s 131 -13.275130 5 C px
126 -11.241113 5 C s 74 10.190816 3 C py
39 -9.981784 2 C s 159 -9.435445 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063624D-01
MO Center= 1.0D+00, 9.8D-01, -1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.223619 2 C s 102 12.327618 4 C px
72 11.349245 3 C s 188 -11.004229 7 C s
132 -10.415583 5 C py 126 8.518302 5 C s
160 -7.417972 6 C px 255 -6.451733 11 H s
43 6.258642 2 C s 103 6.173227 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159265D-01
MO Center= 1.2D+00, 5.7D-01, -2.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.607984 6 C s 72 24.495165 3 C s
130 -24.100793 5 C s 73 17.734490 3 C px
43 -15.470805 2 C s 131 14.127939 5 C px
101 -13.378530 4 C s 160 -12.621312 6 C px
45 12.108838 2 C py 155 -12.027385 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161782D-01
MO Center= 2.5D-01, -1.3D-01, 2.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.917673 6 C s 72 4.343067 3 C s
130 -3.823275 5 C s 73 2.934989 3 C px
101 -2.586965 4 C s 43 -2.316651 2 C s
131 2.180995 5 C px 155 -2.191338 6 C s
160 -2.184417 6 C px 102 2.147982 4 C px
Vector 101 Occ=0.000000D+00 E= 8.264624D-01
MO Center= 9.5D-01, 1.5D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.455286 2 C s 159 -16.034933 6 C s
160 15.064630 6 C px 101 -11.297492 4 C s
68 -10.673879 3 C s 184 -8.263456 7 C s
39 8.198430 2 C s 189 8.053232 7 C px
132 7.626295 5 C py 44 7.113244 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323777D-01
MO Center= 1.7D-01, -4.4D-01, -2.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.197535 7 C s 101 12.094068 4 C s
159 -8.847324 6 C s 126 7.678800 5 C s
39 -7.009635 2 C s 188 6.772971 7 C s
130 -6.586462 5 C s 103 -6.351615 4 C py
217 -5.795477 8 O s 161 -5.391741 6 C py
Vector 103 Occ=0.000000D+00 E= 8.586116D-01
MO Center= 6.8D-01, 3.4D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.815877 6 C pz 42 0.752826 2 C pz
187 -0.751557 7 C pz 71 -0.741410 3 C pz
46 0.527059 2 C pz 242 0.481793 9 H pz
173 0.465797 6 C dyz 262 0.459785 11 H pz
17 -0.429716 1 O pz 202 0.398286 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747765D-01
MO Center= 7.8D-01, 8.2D-01, -9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.983786 3 C pz 187 0.711710 7 C pz
42 -0.693175 2 C pz 75 -0.608052 3 C pz
129 -0.601989 5 C pz 272 0.602783 12 H pz
84 0.469473 3 C dxz 46 0.446168 2 C pz
252 -0.369304 10 H pz 100 -0.366172 4 C pz
Vector 105 Occ=0.000000D+00 E= 8.794094D-01
MO Center= 4.9D-01, 1.7D-02, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.468242 7 C s 72 -11.976258 3 C s
130 -11.278179 5 C s 43 -10.602524 2 C s
132 10.246160 5 C py 68 9.359371 3 C s
102 -8.836991 4 C px 160 8.311714 6 C px
101 7.263765 4 C s 184 -6.989002 7 C s
Vector 106 Occ=0.000000D+00 E= 9.042152D-01
MO Center= -1.0D-01, -1.5D-01, -7.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.101261 7 C s 155 12.620240 6 C s
39 -9.247785 2 C s 72 7.952098 3 C s
132 -7.159784 5 C py 160 -6.025456 6 C px
68 5.662849 3 C s 189 -5.547571 7 C px
130 5.480128 5 C s 102 5.250062 4 C px
Vector 107 Occ=0.000000D+00 E= 9.167405D-01
MO Center= -3.5D-01, 5.5D-01, 4.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.905299 6 C pz 187 -0.879851 7 C pz
242 -0.748944 9 H pz 100 -0.682277 4 C pz
46 -0.663210 2 C pz 55 0.506761 2 C dxz
262 0.490643 11 H pz 200 0.479774 7 C dxz
191 0.423469 7 C pz 162 -0.399797 6 C pz
Vector 108 Occ=0.000000D+00 E= 9.367828D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.215631 4 C s 155 10.051324 6 C s
159 -9.769099 6 C s 126 -9.524528 5 C s
39 8.673049 2 C s 72 8.558084 3 C s
68 -8.313476 3 C s 103 -8.274560 4 C py
132 -7.279918 5 C py 184 -7.166506 7 C s
Vector 109 Occ=0.000000D+00 E= 9.510533D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.548408 2 C s 72 -8.876915 3 C s
184 -8.622107 7 C s 159 8.569851 6 C s
101 -8.377899 4 C s 68 -7.652512 3 C s
132 7.481719 5 C py 41 7.390443 2 C py
97 7.338365 4 C s 128 -6.935618 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602877D-01
MO Center= 2.1D-01, 3.7D-02, -3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.711400 2 C dxz 202 0.652803 7 C dyz
282 0.608997 13 H pz 252 0.547107 10 H pz
113 0.454203 4 C dxz 144 0.409633 5 C dyz
101 0.337553 4 C s 57 -0.318067 2 C dyz
158 -0.317924 6 C pz 173 0.291574 6 C dyz
Vector 111 Occ=0.000000D+00 E= 9.879016D-01
MO Center= 1.4D-01, 1.5D-01, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.436718 4 C s 43 -7.583504 2 C s
68 4.466807 3 C s 159 -4.391189 6 C s
41 -3.966799 2 C py 184 -3.939861 7 C s
132 -3.370564 5 C py 161 -3.327950 6 C py
103 -3.125818 4 C py 155 3.015326 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010237D+00
MO Center= 3.9D-02, 3.1D-01, -2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.230067 4 C s 159 -16.091436 6 C s
184 10.311970 7 C s 39 10.213719 2 C s
73 -9.807519 3 C px 130 9.667601 5 C s
72 -9.050340 3 C s 45 -7.102047 2 C py
161 -6.207754 6 C py 102 -5.642856 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042205D+00
MO Center= 2.2D-01, 3.6D-01, -4.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.534689 2 C pz 71 -1.477929 3 C pz
187 -1.484963 7 C pz 158 1.128160 6 C pz
100 0.905396 4 C pz 86 0.850631 3 C dyz
129 -0.807875 5 C pz 171 -0.768106 6 C dxz
113 -0.488924 4 C dxz 144 0.486015 5 C dyz
Vector 114 Occ=0.000000D+00 E= 1.067653D+00
MO Center= -3.9D-01, 5.4D-01, 1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.776702 2 C s 39 8.262436 2 C s
189 8.143390 7 C px 188 7.394436 7 C s
160 6.769754 6 C px 159 -6.533544 6 C s
101 -6.305241 4 C s 41 -6.131243 2 C py
69 -5.878874 3 C px 14 -5.563620 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095316D+00
MO Center= -1.2D-01, -4.9D-01, -8.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.049400 5 C s 185 12.952937 7 C px
41 -12.582901 2 C py 188 -12.582528 7 C s
43 10.754937 2 C s 159 -9.471074 6 C s
68 8.434512 3 C s 155 -7.217735 6 C s
39 6.082460 2 C s 184 -5.666677 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111471D+00
MO Center= 7.0D-02, 1.6D-01, -2.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.325536 4 C s 43 -8.291657 2 C s
186 -7.169885 7 C py 130 -6.883450 5 C s
188 6.103124 7 C s 217 -5.975235 8 O s
157 4.648387 6 C py 99 4.501433 4 C py
155 3.612155 6 C s 103 -3.353558 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125492D+00
MO Center= -2.8D-02, 2.2D-01, -1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.869529 2 C s 101 -10.715991 4 C s
68 9.920597 3 C s 40 -9.257661 2 C px
14 -8.746541 1 O s 130 7.988795 5 C s
103 5.470900 4 C py 70 -5.412770 3 C py
157 5.352412 6 C py 72 -5.210792 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151407D+00
MO Center= 9.8D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.035688 4 C dxz 158 1.029549 6 C pz
142 0.944307 5 C dxz 71 0.903712 3 C pz
144 0.751192 5 C dyz 252 -0.743102 10 H pz
262 -0.622032 11 H pz 282 -0.583173 13 H pz
202 0.545088 7 C dyz 115 0.537160 4 C dyz
Vector 119 Occ=0.000000D+00 E= 1.164950D+00
MO Center= 1.9D-01, 2.4D-01, -3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.839326 4 C s 39 8.033224 2 C s
97 -7.339589 4 C s 186 -7.138328 7 C py
159 -5.539235 6 C s 184 -5.481112 7 C s
41 -4.709056 2 C py 188 4.577092 7 C s
40 3.969183 2 C px 43 -3.832535 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184414D+00
MO Center= 1.1D+00, 6.2D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.765676 5 C pz 158 -1.496737 6 C pz
200 1.167685 7 C dxz 272 -0.993422 12 H pz
55 0.927752 2 C dxz 100 -0.884048 4 C pz
115 0.707232 4 C dyz 42 0.696358 2 C pz
86 0.689114 3 C dyz 84 0.685060 3 C dxz
Vector 121 Occ=0.000000D+00 E= 1.202202D+00
MO Center= 8.5D-01, 1.1D+00, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.194102 4 C pz 71 -1.736859 3 C pz
129 -1.468144 5 C pz 171 0.985831 6 C dxz
262 -0.908767 11 H pz 144 -0.816243 5 C dyz
57 0.784234 2 C dyz 104 -0.762316 4 C pz
42 0.723970 2 C pz 75 0.696569 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226328D+00
MO Center= -4.3D-01, 2.1D-01, 1.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.477726 7 C s 184 8.412037 7 C s
130 -7.861079 5 C s 14 -6.593839 1 O s
44 -5.941508 2 C px 126 5.928570 5 C s
186 5.254211 7 C py 189 5.190394 7 C px
10 4.877204 1 O s 72 -4.886971 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241396D+00
MO Center= -1.7D+00, -3.0D-01, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.779443 4 C s 155 10.373018 6 C s
43 -9.997353 2 C s 72 -9.856680 3 C s
126 -7.967031 5 C s 188 7.839776 7 C s
68 -7.556549 3 C s 159 7.382294 6 C s
14 7.018796 1 O s 132 6.227494 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245309D+00
MO Center= 2.0D-01, -5.5D-02, -4.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.291347 2 C pz 187 -1.131699 7 C pz
57 -1.096721 2 C dyz 202 -1.057958 7 C dyz
158 1.026634 6 C pz 282 -0.948274 13 H pz
97 0.924380 4 C s 191 -0.884140 7 C pz
173 -0.806108 6 C dyz 115 -0.795794 4 C dyz
Vector 125 Occ=0.000000D+00 E= 1.268769D+00
MO Center= 1.0D+00, 5.0D-01, -1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.801960 3 C s 97 -8.792804 4 C s
43 7.786821 2 C s 130 7.156327 5 C s
188 -5.670942 7 C s 186 -4.393743 7 C py
184 -4.054142 7 C s 98 3.994328 4 C px
41 -3.936981 2 C py 128 3.904885 5 C py
Vector 126 Occ=0.000000D+00 E= 1.272948D+00
MO Center= -1.8D+00, -1.1D-02, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.005433 1 O pz 46 1.567527 2 C pz
155 1.555042 6 C s 184 -1.359162 7 C s
126 -1.346559 5 C s 39 1.334070 2 C s
17 -1.250357 1 O pz 68 -1.056854 3 C s
97 1.060347 4 C s 42 -0.830012 2 C pz
Vector 127 Occ=0.000000D+00 E= 1.279125D+00
MO Center= -1.1D-01, -8.4D-01, -1.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.034199 3 C s 126 29.193595 5 C s
155 -29.161373 6 C s 97 -28.861241 4 C s
39 -28.364142 2 C s 184 22.356072 7 C s
40 -13.784248 2 C px 127 -13.828503 5 C px
70 -12.631613 3 C py 99 12.253819 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295319D+00
MO Center= -7.3D-02, -7.4D-02, -1.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.723077 7 C s 39 14.519322 2 C s
188 12.579369 7 C s 43 -12.497576 2 C s
155 11.311187 6 C s 101 10.583632 4 C s
130 -10.291546 5 C s 97 10.101554 4 C s
126 -9.550154 5 C s 68 -9.135963 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310549D+00
MO Center= 5.2D-01, 1.7D-01, -6.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.495348 5 C s 184 21.336479 7 C s
97 -20.288033 4 C s 155 -20.354605 6 C s
68 16.870417 3 C s 39 -16.488258 2 C s
99 10.437073 4 C py 127 -10.319087 5 C px
157 -10.168676 6 C py 101 -8.099161 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346727D+00
MO Center= -6.2D-01, 3.6D-01, 3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.230162 3 C s 188 10.645617 7 C s
39 -8.093723 2 C s 160 6.833156 6 C px
97 -6.776930 4 C s 132 6.447352 5 C py
72 -6.217617 3 C s 155 -6.082920 6 C s
70 -5.872603 3 C py 10 5.725700 1 O s
Vector 131 Occ=0.000000D+00 E= 1.349892D+00
MO Center= -3.8D-01, 4.8D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.333472 3 C s 155 -9.647334 6 C s
40 -6.948898 2 C px 184 5.850766 7 C s
70 -5.528155 3 C py 185 5.143466 7 C px
44 -4.510235 2 C px 10 -4.443686 1 O s
64 -4.438932 3 C s 14 -4.322083 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357010D+00
MO Center= -7.6D-01, -1.7D+00, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.073967 7 C pz 46 -2.423581 2 C pz
216 2.096760 8 O pz 220 -1.826922 8 O pz
162 -1.385819 6 C pz 202 1.200799 7 C dyz
75 1.051078 3 C pz 55 -0.958424 2 C dxz
17 0.808366 1 O pz 200 0.783418 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378658D+00
MO Center= 7.3D-02, 4.7D-01, -2.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.040586 4 C s 184 -11.111064 7 C s
43 10.162375 2 C s 101 -8.716740 4 C s
10 7.441566 1 O s 39 -7.461554 2 C s
69 -6.376255 3 C px 40 5.637342 2 C px
155 -4.878810 6 C s 68 -4.283951 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385633D+00
MO Center= 5.2D-01, 2.3D-01, -7.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.291020 2 C s 126 16.343469 5 C s
159 -12.923665 6 C s 39 -9.140539 2 C s
160 4.828132 6 C px 189 4.699298 7 C px
99 4.405666 4 C py 127 -4.373937 5 C px
97 -4.150678 4 C s 130 -4.103332 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402952D+00
MO Center= 5.4D-01, 8.1D-02, -6.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.623005 4 C dxz 173 1.440358 6 C dyz
200 1.423642 7 C dxz 171 1.341380 6 C dxz
84 1.231704 3 C dxz 115 -0.927709 4 C dyz
71 0.797211 3 C pz 187 0.653584 7 C pz
129 -0.577742 5 C pz 86 0.528094 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415775D+00
MO Center= 2.2D-01, 1.7D-01, -4.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.898516 5 C dyz 57 1.784087 2 C dyz
84 1.691769 3 C dxz 158 0.844726 6 C pz
173 0.794935 6 C dyz 115 0.785736 4 C dyz
171 0.688506 6 C dxz 200 -0.670753 7 C dxz
42 0.620092 2 C pz 71 -0.533602 3 C pz
Vector 137 Occ=0.000000D+00 E= 1.427242D+00
MO Center= 2.9D-01, -1.1D-02, -3.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.760396 4 C s 130 8.546347 5 C s
159 -7.953352 6 C s 97 -7.071312 4 C s
126 -6.813912 5 C s 155 5.313444 6 C s
39 4.705052 2 C s 184 -4.433507 7 C s
40 4.397100 2 C px 73 -4.406190 3 C px
Vector 138 Occ=0.000000D+00 E= 1.435005D+00
MO Center= -5.6D-01, -1.6D+00, 3.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.178276 6 C s 43 22.461794 2 C s
189 12.581429 7 C px 160 6.089921 6 C px
190 -5.670313 7 C py 45 -5.579896 2 C py
39 -5.499857 2 C s 97 -5.067463 4 C s
126 3.484741 5 C s 72 -3.395851 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440923D+00
MO Center= 1.1D+00, -4.0D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.725317 2 C s 126 -15.781918 5 C s
155 13.969868 6 C s 97 12.857192 4 C s
72 -10.870940 3 C s 159 -10.610120 6 C s
130 9.337031 5 C s 68 -6.968922 3 C s
160 6.916110 6 C px 156 -6.849506 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455847D+00
MO Center= 2.7D-01, 1.0D-01, -4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.653172 5 C dxz 202 1.360019 7 C dyz
42 -1.299157 2 C pz 187 1.247589 7 C pz
191 -1.145345 7 C pz 55 -1.120845 2 C dxz
46 1.082047 2 C pz 57 1.018258 2 C dyz
86 -0.899696 3 C dyz 115 -0.843752 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478644D+00
MO Center= 7.7D-01, 7.9D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.914384 4 C s 68 -10.920803 3 C s
39 10.121769 2 C s 184 -8.948307 7 C s
43 6.206638 2 C s 40 6.079684 2 C px
186 -5.264939 7 C py 101 -4.602785 4 C s
69 -3.669681 3 C px 70 3.606618 3 C py
Vector 142 Occ=0.000000D+00 E= 1.498084D+00
MO Center= 9.3D-01, 3.6D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.950805 5 C s 68 17.568479 3 C s
188 17.022095 7 C s 155 -16.811709 6 C s
97 -16.393545 4 C s 98 13.249436 4 C px
72 -12.965134 3 C s 128 -12.450083 5 C py
43 -12.298879 2 C s 69 11.980478 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501138D+00
MO Center= 7.0D-01, 1.0D+00, -8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.189079 7 C s 97 -14.531459 4 C s
155 -9.908442 6 C s 69 9.835616 3 C px
41 9.279574 2 C py 43 -9.043136 2 C s
186 7.739662 7 C py 72 -5.932224 3 C s
98 5.762423 4 C px 126 5.781680 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511692D+00
MO Center= 6.9D-01, 4.1D-01, -8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.870542 3 C dyz 171 1.560070 6 C dxz
115 -1.337185 4 C dyz 173 -1.323657 6 C dyz
113 -1.156424 4 C dxz 84 -0.875223 3 C dxz
202 0.805615 7 C dyz 57 0.783007 2 C dyz
282 -0.756965 13 H pz 262 0.717549 11 H pz
Vector 145 Occ=0.000000D+00 E= 1.518785D+00
MO Center= 8.6D-01, -3.4D-01, -9.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.884514 7 C s 155 -15.210855 6 C s
126 14.705593 5 C s 39 -12.128620 2 C s
186 10.811784 7 C py 159 8.979955 6 C s
188 -8.083720 7 C s 68 -7.086734 3 C s
157 -6.809689 6 C py 41 6.568296 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538589D+00
MO Center= 8.8D-01, 5.5D-01, -9.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.032433 3 C s 97 -19.537130 4 C s
126 17.244656 5 C s 39 -12.650903 2 C s
99 10.367228 4 C py 40 -8.852917 2 C px
70 -8.732398 3 C py 213 6.528791 8 O s
101 6.151979 4 C s 128 6.176597 5 C py
Vector 147 Occ=0.000000D+00 E= 1.555346D+00
MO Center= 2.9D-01, 6.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.569632 2 C s 39 11.367772 2 C s
155 -11.364125 6 C s 159 -9.741328 6 C s
101 -5.889105 4 C s 74 5.719345 3 C py
185 5.483045 7 C px 131 -5.342883 5 C px
189 5.358104 7 C px 102 5.121762 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578904D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.213754 7 C s 39 13.932423 2 C s
68 -10.339368 3 C s 160 9.536889 6 C px
130 -7.978572 5 C s 72 -7.267668 3 C s
10 6.648116 1 O s 40 6.401806 2 C px
132 6.273227 5 C py 126 6.205808 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604441D+00
MO Center= -8.4D-01, 7.1D-01, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.262113 6 C s 186 -9.417505 7 C py
41 -8.504500 2 C py 130 -8.047195 5 C s
184 -7.513586 7 C s 72 6.685271 3 C s
73 6.601645 3 C px 97 -6.111868 4 C s
128 5.754038 5 C py 213 -5.760252 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611771D+00
MO Center= 8.1D-01, 2.1D-02, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.411173 2 C s 186 -12.349904 7 C py
40 11.755354 2 C px 68 -9.734054 3 C s
213 -8.890088 8 O s 184 -8.118788 7 C s
126 7.723628 5 C s 10 7.047990 1 O s
43 -6.725434 2 C s 188 -5.164582 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637793D+00
MO Center= 4.2D-01, 2.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.250489 2 C s 68 -17.323474 3 C s
184 -16.505029 7 C s 43 -10.738266 2 C s
97 10.095814 4 C s 130 -9.901082 5 C s
155 9.816665 6 C s 188 9.107197 7 C s
131 6.975053 5 C px 41 -5.772012 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647266D+00
MO Center= 3.8D-01, 6.7D-02, -5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.769485 5 C dyz 113 -2.234386 4 C dxz
84 -1.786804 3 C dxz 171 1.676076 6 C dxz
57 -1.626384 2 C dyz 86 -1.595112 3 C dyz
115 1.443294 4 C dyz 173 1.293406 6 C dyz
200 1.063725 7 C dxz 229 0.576091 8 O dxz
Vector 153 Occ=0.000000D+00 E= 1.651538D+00
MO Center= 1.1D-02, 3.9D-01, -2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.271539 2 C s 188 15.325540 7 C s
184 -15.003907 7 C s 155 14.211907 6 C s
185 -13.714789 7 C px 130 -13.024416 5 C s
156 -10.793026 6 C px 101 9.168513 4 C s
70 8.763039 3 C py 41 8.291672 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668151D+00
MO Center= 3.5D-01, 6.9D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.904281 6 C s 101 -12.460524 4 C s
155 -11.940134 6 C s 68 -10.824416 3 C s
97 10.705032 4 C s 72 9.987708 3 C s
73 8.686412 3 C px 184 7.245882 7 C s
45 7.019327 2 C py 102 6.600820 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700411D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.857256 5 C dxz 115 -2.403053 4 C dyz
173 2.040568 6 C dyz 86 1.482102 3 C dyz
113 -1.332121 4 C dxz 133 1.288803 5 C pz
104 -1.239968 4 C pz 162 -1.215448 6 C pz
84 -1.195677 3 C dxz 129 -1.193260 5 C pz
Vector 156 Occ=0.000000D+00 E= 1.714855D+00
MO Center= 9.3D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.764379 2 C s 130 18.692422 5 C s
188 -12.771742 7 C s 97 9.615547 4 C s
159 -8.984970 6 C s 155 8.765176 6 C s
131 -7.925333 5 C px 101 -7.721086 4 C s
126 -7.568701 5 C s 72 -6.522134 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734234D+00
MO Center= 2.2D-01, -1.7D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.089375 7 C s 155 29.710130 6 C s
68 -28.370409 3 C s 39 26.901592 2 C s
126 -26.065706 5 C s 97 21.653800 4 C s
185 -12.196509 7 C px 40 11.131720 2 C px
213 -10.653383 8 O s 101 -10.285811 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817495D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.776258 6 C s 72 6.038292 3 C s
160 -5.024749 6 C px 43 -4.983356 2 C s
73 4.734245 3 C px 45 4.329886 2 C py
131 4.330413 5 C px 130 -4.114301 5 C s
101 -3.390345 4 C s 126 3.309342 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848096D+00
MO Center= -8.4D-02, -1.8D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.311753 2 C s 184 -14.842368 7 C s
126 -10.835980 5 C s 68 -10.758269 3 C s
97 10.789787 4 C s 186 -10.417215 7 C py
188 -8.689556 7 C s 155 8.407977 6 C s
40 8.007215 2 C px 157 7.223178 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899832D+00
MO Center= -2.6D-02, -7.8D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.810376 2 C s 68 -10.904908 3 C s
155 9.629897 6 C s 184 -6.380841 7 C s
186 -6.059085 7 C py 126 -5.876586 5 C s
213 -5.816329 8 O s 101 5.629721 4 C s
40 5.532420 2 C px 97 5.398923 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939052D+00
MO Center= -1.3D+00, -6.8D-01, 9.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.397313 1 O dyz 200 -1.192419 7 C dxz
229 1.091282 8 O dxz 171 -1.002019 6 C dxz
242 -0.618361 9 H pz 144 -0.589366 5 C dyz
202 0.535224 7 C dyz 13 0.515847 1 O pz
42 -0.492794 2 C pz 231 -0.451660 8 O dyz
Vector 162 Occ=0.000000D+00 E= 1.945061D+00
MO Center= 4.4D-01, -4.4D-01, -5.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.395085 6 C s 155 -5.794421 6 C s
43 -4.498299 2 C s 68 4.409281 3 C s
126 3.841637 5 C s 39 -3.643481 2 C s
73 3.139539 3 C px 172 3.075688 6 C dyy
97 -2.639639 4 C s 157 -2.611447 6 C py
Vector 163 Occ=0.000000D+00 E= 2.030781D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.736199 7 C s 68 -4.773915 3 C s
132 3.913324 5 C py 160 3.901085 6 C px
72 -3.806000 3 C s 130 -3.813054 5 C s
56 3.685616 2 C dyy 97 3.434057 4 C s
82 -3.386389 3 C dxx 161 3.019528 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075943D+00
MO Center= -1.3D+00, -2.8D-01, 1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.731697 2 C dxz 26 1.678486 1 O dxz
231 1.025394 8 O dyz 84 -0.787556 3 C dxz
86 0.760429 3 C dyz 13 0.750648 1 O pz
200 0.557648 7 C dxz 113 -0.458319 4 C dxz
216 0.404734 8 O pz 171 0.360170 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.093426D+00
MO Center= 9.6D-01, 7.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.345914 6 C s 39 4.796948 2 C s
98 -4.751608 4 C px 186 -4.705465 7 C py
68 -4.600158 3 C s 128 4.617469 5 C py
184 -4.460423 7 C s 69 -4.308926 3 C px
141 4.128823 5 C dxy 112 -3.693318 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104342D+00
MO Center= -9.7D-01, -2.9D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.393784 2 C dyz 200 -1.942052 7 C dxz
171 -1.429539 6 C dxz 28 -1.390576 1 O dyz
84 1.382639 3 C dxz 144 -1.372579 5 C dyz
86 1.208016 3 C dyz 202 1.111204 7 C dyz
113 1.082245 4 C dxz 173 -0.905803 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151375D+00
MO Center= 9.7D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.089623 4 C s 68 -6.546799 3 C s
112 -5.805438 4 C dxy 83 -5.463337 3 C dxy
126 -4.151855 5 C s 141 -3.698241 5 C dxy
69 -3.548709 3 C px 39 3.085783 2 C s
159 -3.008652 6 C s 40 2.688665 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164756D+00
MO Center= 1.5D+00, 7.3D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.333386 5 C s 155 -8.647458 6 C s
97 -7.907905 4 C s 143 5.425884 5 C dyy
68 5.190015 3 C s 130 5.170568 5 C s
157 -5.046827 6 C py 39 -4.551423 2 C s
127 -4.344223 5 C px 99 4.175685 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257943D+00
MO Center= -1.5D-01, -3.9D-01, -5.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.973696 4 C s 43 -9.417534 2 C s
155 8.998838 6 C s 68 -8.607244 3 C s
40 7.646291 2 C px 126 -7.675963 5 C s
97 6.866862 4 C s 188 6.584649 7 C s
186 -5.626421 7 C py 39 5.309116 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366861D+00
MO Center= 3.0D-01, 5.5D-01, -6.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.828759 11 H s 114 -8.636411 4 C dyy
112 -7.519906 4 C dxy 244 -7.370107 10 H s
93 -7.071543 4 C s 97 6.750243 4 C s
83 -6.415603 3 C dxy 85 5.746487 3 C dyy
68 -5.248044 3 C s 64 5.086916 3 C s
Vector 171 Occ=0.000000D+00 E= 2.375050D+00
MO Center= -6.4D-01, -1.0D+00, 5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.554737 7 C dyz 55 -1.989660 2 C dxz
231 1.630496 8 O dyz 200 1.229043 7 C dxz
216 1.125940 8 O pz 26 -1.063745 1 O dxz
229 1.002968 8 O dxz 173 -0.896139 6 C dyz
254 -0.859928 11 H s 86 -0.824769 3 C dyz
Vector 172 Occ=0.000000D+00 E= 2.388662D+00
MO Center= -4.0D-01, 1.3D-01, 1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.807899 5 C dxx 264 -7.646516 12 H s
122 6.991693 5 C s 130 6.955677 5 C s
172 -5.981523 6 C dyy 126 -5.200111 5 C s
114 -5.108028 4 C dyy 274 5.023701 13 H s
151 -4.937674 6 C s 254 4.866794 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506753D+00
MO Center= -9.8D-01, 1.6D-01, 6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.199312 4 C s 140 9.660948 5 C dxx
10 9.558638 1 O s 43 9.169025 2 C s
264 -8.672406 12 H s 126 -7.906299 5 C s
97 7.571202 4 C s 155 7.231118 6 C s
234 -7.212782 9 H s 274 7.201068 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545513D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.315596 1 O s 130 4.082237 5 C s
126 3.765006 5 C s 72 -3.614573 3 C s
53 -3.298722 2 C dxx 11 3.247262 1 O px
39 -3.207554 2 C s 159 2.816057 6 C s
103 2.687219 4 C py 264 2.646895 12 H s
Vector 175 Occ=0.000000D+00 E= 2.634000D+00
MO Center= -7.8D-01, 4.4D-01, 4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.386768 3 C dxy 68 11.046863 3 C s
130 -10.590430 5 C s 97 -10.172358 4 C s
39 -10.035372 2 C s 126 9.843928 5 C s
244 9.771487 10 H s 112 9.046921 4 C dxy
254 -8.342238 11 H s 155 -8.088249 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701702D+00
MO Center= -5.9D-01, -8.8D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.109733 6 C dxy 10 -7.554929 1 O s
274 7.311258 13 H s 199 6.682283 7 C dxy
126 -6.124502 5 C s 264 -5.830253 12 H s
140 5.742117 5 C dxx 155 5.185275 6 C s
172 -4.100579 6 C dyy 188 3.910940 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797528D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.627984 3 C pz 38 0.610023 2 C pz
125 0.600901 5 C pz 96 0.583159 4 C pz
63 -0.568664 3 C pz 183 0.565325 7 C pz
121 -0.553274 5 C pz 92 -0.536427 4 C pz
34 -0.531938 2 C pz 154 0.487405 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813630D+00
MO Center= -9.1D-01, -1.1D+00, 6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.597157 6 C s 43 7.492369 2 C s
188 -6.995031 7 C s 159 -5.723589 6 C s
199 5.147764 7 C dxy 213 -4.851207 8 O s
126 -4.770775 5 C s 68 -4.457377 3 C s
170 4.442763 6 C dxy 40 3.860547 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835655D+00
MO Center= -8.1D-01, -1.4D+00, 5.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.443145 8 O s 186 6.482559 7 C py
39 -5.314651 2 C s 10 -5.238746 1 O s
215 4.707534 8 O py 180 -4.364393 7 C s
201 -4.274383 7 C dyy 40 -4.201025 2 C px
185 3.918544 7 C px 72 3.624647 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946386D+00
MO Center= -1.5D+00, 8.7D-02, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.378615 6 C s 101 6.278105 4 C s
188 6.092436 7 C s 189 4.497722 7 C px
68 3.304479 3 C s 54 -3.023358 2 C dxy
44 -2.759576 2 C px 201 -2.731881 7 C dyy
130 -2.642814 5 C s 213 2.615685 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973857D+00
MO Center= 1.1D+00, 7.1D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.256106 5 C pz 67 -1.077810 3 C pz
121 -0.933547 5 C pz 63 0.795781 3 C pz
113 -0.558330 4 C dxz 154 0.413995 6 C pz
57 0.407126 2 C dyz 173 -0.369812 6 C dyz
200 -0.363991 7 C dxz 129 -0.352560 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990506D+00
MO Center= 1.1D+00, 7.8D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.346005 4 C pz 92 -0.989202 4 C pz
154 -0.914157 6 C pz 144 -0.708661 5 C dyz
150 0.676657 6 C pz 84 -0.543336 3 C dxz
38 -0.465007 2 C pz 130 0.368415 5 C s
100 -0.353041 4 C pz 34 0.335490 2 C pz
Vector 183 Occ=0.000000D+00 E= 2.991621D+00
MO Center= 1.3D+00, 9.6D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.039048 5 C s 254 3.240968 11 H s
264 3.022462 12 H s 213 -2.862682 8 O s
101 2.771209 4 C s 184 2.743097 7 C s
244 2.516911 10 H s 40 -2.350621 2 C px
10 -2.289043 1 O s 274 1.933133 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013969D+00
MO Center= 5.8D-02, 3.4D-04, -2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.259594 2 C pz 154 -0.976756 6 C pz
34 -0.895136 2 C pz 150 0.728379 6 C pz
67 -0.532612 3 C pz 200 0.447763 7 C dxz
84 0.440914 3 C dxz 183 0.419486 7 C pz
86 0.406694 3 C dyz 63 0.389225 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066545D+00
MO Center= -1.2D-01, -4.3D-01, -7.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.478242 7 C pz 179 -1.011459 7 C pz
231 -0.653270 8 O dyz 67 -0.647625 3 C pz
187 -0.643471 7 C pz 57 0.639350 2 C dyz
200 -0.596778 7 C dxz 38 -0.587836 2 C pz
125 -0.487304 5 C pz 42 0.475413 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135723D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.931794 2 C s 186 -3.901283 7 C py
264 3.721056 12 H s 184 -3.475048 7 C s
244 -3.318334 10 H s 127 -3.113434 5 C px
130 2.900601 5 C s 274 2.879246 13 H s
254 -2.833518 11 H s 40 2.633338 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163858D+00
MO Center= 2.6D-01, 2.3D-01, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.724404 2 C s 159 -6.766820 6 C s
189 4.298729 7 C px 160 3.573295 6 C px
155 2.908625 6 C s 190 -2.608536 7 C py
101 -2.275170 4 C s 186 -1.983348 7 C py
45 -1.884520 2 C py 274 1.862969 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201290D+00
MO Center= 1.1D+00, 5.2D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.896404 6 C s 68 5.672155 3 C s
70 -3.826478 3 C py 244 3.787869 10 H s
274 3.698352 13 H s 157 3.602064 6 C py
39 -3.140453 2 C s 127 2.929991 5 C px
126 -2.906344 5 C s 254 -2.715329 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254027D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.829469 5 C dyz 51 0.787203 2 C dyz
78 -0.687701 3 C dxz 107 0.676030 4 C dxz
165 -0.623618 6 C dxz 194 0.618287 7 C dxz
57 -0.517351 2 C dyz 80 -0.516662 3 C dyz
144 -0.468855 5 C dyz 109 -0.459418 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266751D+00
MO Center= 6.5D-01, 3.6D-01, -7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760300 5 C dxz 183 0.723896 7 C pz
109 0.652860 4 C dyz 167 -0.614641 6 C dyz
49 -0.607712 2 C dxz 80 0.573962 3 C dyz
84 0.495803 3 C dxz 107 0.467921 4 C dxz
142 -0.469703 5 C dxz 179 -0.465532 7 C pz
Vector 191 Occ=0.000000D+00 E= 3.298190D+00
MO Center= 6.6D-01, 3.5D-01, -7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928474 5 C pz 154 0.885554 6 C pz
67 -0.876946 3 C pz 38 0.872365 2 C pz
96 0.851085 4 C pz 115 -0.793981 4 C dyz
202 -0.760937 7 C dyz 173 0.743250 6 C dyz
55 0.708367 2 C dxz 142 0.707693 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328388D+00
MO Center= -4.2D-01, 5.2D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.991512 1 O s 43 5.557320 2 C s
159 -4.851713 6 C s 213 4.111593 8 O s
14 -3.022266 1 O s 68 -2.561563 3 C s
189 1.918071 7 C px 27 -1.756709 1 O dyy
45 -1.727856 2 C py 29 -1.645347 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408057D+00
MO Center= 4.8D-01, 2.5D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.420051 4 C s 10 2.372682 1 O s
159 -2.367909 6 C s 43 1.978148 2 C s
155 -1.657330 6 C s 184 -1.527842 7 C s
101 1.501689 4 C s 213 1.471512 8 O s
72 1.223711 3 C s 132 -1.116075 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424791D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.761351 8 O s 10 4.603406 1 O s
43 4.292672 2 C s 126 3.656075 5 C s
159 -2.549377 6 C s 157 -2.226549 6 C py
14 -2.182234 1 O s 186 2.122534 7 C py
39 -1.907507 2 C s 189 1.879056 7 C px
Vector 195 Occ=0.000000D+00 E= 3.479225D+00
MO Center= 7.0D-01, 2.2D-01, -7.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.986699 2 C s 68 -4.865502 3 C s
184 3.596957 7 C s 70 2.438484 3 C py
213 2.414596 8 O s 160 2.211291 6 C px
101 -2.138946 4 C s 97 2.021907 4 C s
131 -1.826721 5 C px 159 -1.750522 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482328D+00
MO Center= 8.1D-01, 4.8D-01, -9.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.919629 6 C dyz 213 -0.865137 8 O s
78 -0.800498 3 C dxz 184 -0.786536 7 C s
113 -0.728228 4 C dxz 136 -0.726657 5 C dxz
142 0.701917 5 C dxz 155 0.642503 6 C s
80 0.622569 3 C dyz 173 -0.595258 6 C dyz
Vector 197 Occ=0.000000D+00 E= 3.489817D+00
MO Center= -1.1D-01, -5.2D-01, -1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.708913 8 O s 155 11.229579 6 C s
39 9.408028 2 C s 68 -9.310096 3 C s
126 -8.765704 5 C s 188 -8.115713 7 C s
43 8.014243 2 C s 186 -7.063067 7 C py
184 -6.976284 7 C s 40 5.486189 2 C px
Vector 198 Occ=0.000000D+00 E= 3.491762D+00
MO Center= 6.9D-01, 5.4D-01, -7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.996843 8 O s 155 1.930962 6 C s
39 1.666680 2 C s 68 -1.572810 3 C s
126 -1.566744 5 C s 188 -1.398381 7 C s
43 1.366153 2 C s 186 -1.202503 7 C py
184 -1.132800 7 C s 115 0.895101 4 C dyz
Vector 199 Occ=0.000000D+00 E= 3.504185D+00
MO Center= 3.2D-01, 2.6D-01, -4.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.527572 1 O s 43 7.356826 2 C s
97 6.884776 4 C s 184 -6.544904 7 C s
68 -5.562804 3 C s 40 5.041243 2 C px
155 4.729982 6 C s 213 -4.741026 8 O s
159 -4.335141 6 C s 69 -3.571948 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535136D+00
MO Center= 3.4D-01, -1.5D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.958854 6 C dxz 196 -0.844204 7 C dyz
51 0.803790 2 C dyz 57 -0.797644 2 C dyz
171 -0.711855 6 C dxz 194 -0.615348 7 C dxz
202 0.612666 7 C dyz 187 -0.581837 7 C pz
80 -0.548912 3 C dyz 138 -0.520634 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562746D+00
MO Center= 6.4D-01, 6.6D-01, -7.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.416903 2 C s 213 -5.294977 8 O s
186 -4.555663 7 C py 40 4.512165 2 C px
43 4.243533 2 C s 184 -4.228992 7 C s
126 -4.132982 5 C s 10 3.814196 1 O s
70 3.380357 3 C py 68 -2.945567 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566883D+00
MO Center= 4.9D-01, 4.0D-01, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.723252 4 C s 39 5.332687 2 C s
97 4.594579 4 C s 126 -4.566692 5 C s
10 3.903893 1 O s 159 3.358323 6 C s
43 2.846162 2 C s 155 -2.570829 6 C s
14 -2.447052 1 O s 213 -2.362338 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575562D+00
MO Center= 2.6D-01, 1.0D-01, -3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.720141 3 C s 103 1.035806 4 C py
130 1.038574 5 C s 39 -0.910233 2 C s
194 -0.855776 7 C dxz 107 0.816943 4 C dxz
70 -0.777113 3 C py 101 -0.776265 4 C s
200 0.778353 7 C dxz 55 -0.768827 2 C dxz
Vector 204 Occ=0.000000D+00 E= 3.576189D+00
MO Center= 5.9D-01, 7.8D-01, -7.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.987467 3 C s 103 4.188021 4 C py
130 3.812332 5 C s 70 -3.243308 3 C py
39 -3.212577 2 C s 159 3.113045 6 C s
101 -3.001320 4 C s 184 -3.002649 7 C s
99 2.940228 4 C py 41 -2.795986 2 C py
Vector 205 Occ=0.000000D+00 E= 3.590167D+00
MO Center= 1.1D+00, -8.2D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.585184 2 C s 155 -5.608450 6 C s
159 -5.485879 6 C s 160 4.479930 6 C px
130 4.396624 5 C s 72 -4.107376 3 C s
126 3.924030 5 C s 131 -3.752498 5 C px
213 3.687505 8 O s 157 -3.650786 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675669D+00
MO Center= 4.9D-01, 2.9D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.606965 3 C s 213 -4.436641 8 O s
186 -4.239341 7 C py 40 4.014561 2 C px
68 -4.013689 3 C s 188 -3.644439 7 C s
132 -3.445913 5 C py 39 3.292300 2 C s
126 -2.832583 5 C s 102 2.810947 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682647D+00
MO Center= 6.4D-01, 1.6D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.506958 6 C s 43 -5.015988 2 C s
40 -2.947416 2 C px 130 -2.868992 5 C s
45 2.580902 2 C py 101 -2.531960 4 C s
127 2.313104 5 C px 189 -2.040038 7 C px
73 1.924710 3 C px 44 -1.855390 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710570D+00
MO Center= 2.1D-01, 3.4D-01, -3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.326356 7 C dyz 196 1.253367 7 C dyz
107 -0.950424 4 C dxz 113 0.948302 4 C dxz
57 -0.688119 2 C dyz 51 0.598553 2 C dyz
71 0.562596 3 C pz 100 -0.550692 4 C pz
115 0.526447 4 C dyz 78 -0.498362 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724902D+00
MO Center= 6.5D-01, -9.6D-02, -7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.305552 7 C dxz 194 1.197448 7 C dxz
171 -0.789990 6 C dxz 138 -0.779406 5 C dyz
115 0.725433 4 C dyz 109 -0.714735 4 C dyz
144 0.678314 5 C dyz 158 0.678995 6 C pz
165 0.661683 6 C dxz 86 -0.619799 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740154D+00
MO Center= 8.1D-01, 3.6D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.187317 2 C dxz 49 -0.985016 2 C dxz
142 -0.973260 5 C dxz 173 -0.944636 6 C dyz
167 0.849109 6 C dyz 136 0.844020 5 C dxz
129 0.839060 5 C pz 115 0.700713 4 C dyz
109 -0.651632 4 C dyz 84 -0.611121 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746106D+00
MO Center= -2.7D-01, -1.8D-01, 3.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.711199 7 C s 97 8.127007 4 C s
126 -5.865482 5 C s 101 -5.799977 4 C s
155 5.758879 6 C s 68 -5.099805 3 C s
274 4.462062 13 H s 72 4.382075 3 C s
130 -4.403146 5 C s 159 4.207002 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757798D+00
MO Center= 5.6D-01, 2.2D-01, -7.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.196631 2 C s 68 -3.608996 3 C s
97 3.411112 4 C s 184 -2.905497 7 C s
186 -2.394387 7 C py 264 -2.198562 12 H s
72 1.943747 3 C s 244 -1.925474 10 H s
10 -1.764754 1 O s 159 1.701004 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761950D+00
MO Center= 4.4D-01, 4.4D-01, -5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.962219 6 C dxz 165 0.911063 6 C dxz
57 -0.901904 2 C dyz 84 -0.900903 3 C dxz
51 0.881154 2 C dyz 78 0.873149 3 C dxz
138 0.843232 5 C dyz 144 -0.840919 5 C dyz
80 0.649034 3 C dyz 86 -0.631588 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807566D+00
MO Center= 4.6D-01, 4.8D-01, -6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.055188 5 C s 97 14.810351 4 C s
155 10.255996 6 C s 68 -8.735336 3 C s
184 -6.499144 7 C s 99 -6.284254 4 C py
127 6.182918 5 C px 39 5.751829 2 C s
157 4.552917 6 C py 69 -4.308683 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863887D+00
MO Center= 5.8D-01, -9.0D-02, -7.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.319299 6 C s 184 -6.157395 7 C s
185 -4.231115 7 C px 39 3.666564 2 C s
254 3.410050 11 H s 130 -3.225444 5 C s
156 -3.028207 6 C px 244 -2.943549 10 H s
114 -2.740076 4 C dyy 43 -2.463020 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867849D+00
MO Center= 5.5D-01, 3.0D-01, -6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.746383 2 C dxz 202 -1.686890 7 C dyz
142 1.657375 5 C dxz 115 -1.459550 4 C dyz
86 1.446707 3 C dyz 173 1.441923 6 C dyz
129 -1.039931 5 C pz 71 -1.033661 3 C pz
100 0.990120 4 C pz 158 0.985227 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884122D+00
MO Center= 7.6D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.162408 3 C s 39 -5.220855 2 C s
97 -4.710660 4 C s 130 4.403680 5 C s
188 -4.076648 7 C s 122 -3.329867 5 C s
98 3.276595 4 C px 156 3.012412 6 C px
41 -2.930790 2 C py 143 -2.637401 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898544D+00
MO Center= -1.6D-01, 6.3D-01, -7.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.272670 5 C dyz 113 -1.070047 4 C dxz
171 1.038815 6 C dxz 84 -0.960860 3 C dxz
200 0.890132 7 C dxz 138 -0.840079 5 C dyz
57 -0.713884 2 C dyz 107 0.702676 4 C dxz
239 0.680343 9 H pz 78 0.665691 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913885D+00
MO Center= 2.7D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.443631 2 C s 68 -10.308396 3 C s
126 -8.757839 5 C s 97 8.526491 4 C s
155 8.555768 6 C s 184 -8.369604 7 C s
70 5.575099 3 C py 40 5.439516 2 C px
127 4.775465 5 C px 264 -4.422811 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925070D+00
MO Center= 4.3D-01, 2.9D-01, -5.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.165506 7 C s 39 4.968992 2 C s
186 -4.360509 7 C py 72 -4.138483 3 C s
132 3.765273 5 C py 160 3.745822 6 C px
54 -3.366427 2 C dxy 112 -3.203910 4 C dxy
102 -2.989410 4 C px 40 2.865092 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968508D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685348 2 C dyz 239 0.988935 9 H pz
200 -0.909997 7 C dxz 51 -0.894977 2 C dyz
144 -0.784250 5 C dyz 84 0.766917 3 C dxz
171 -0.660916 6 C dxz 202 0.643221 7 C dyz
86 0.638762 3 C dyz 242 -0.574084 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026590D+00
MO Center= 6.0D-01, 3.4D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.511816 7 C s 39 16.919919 2 C s
68 -13.146086 3 C s 97 13.060684 4 C s
155 12.938522 6 C s 126 -11.968298 5 C s
112 8.460831 4 C dxy 186 -7.622036 7 C py
40 7.500864 2 C px 170 -6.969189 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059432D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.303902 7 C s 72 4.954753 3 C s
132 -4.317613 5 C py 159 -4.261002 6 C s
54 -3.824619 2 C dxy 102 3.431803 4 C px
141 -3.291118 5 C dxy 43 3.028148 2 C s
185 2.705002 7 C px 128 2.690712 5 C py
Vector 224 Occ=0.000000D+00 E= 4.097188D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.677151 10 H pz 269 0.614762 12 H pz
259 0.598302 11 H pz 252 -0.555066 10 H pz
80 -0.477678 3 C dyz 272 -0.470310 12 H pz
86 0.450476 3 C dyz 262 -0.449780 11 H pz
136 -0.426426 5 C dxz 109 -0.398011 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138418D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.816253 10 H pz 252 -0.728223 10 H pz
269 -0.710219 12 H pz 142 -0.701170 5 C dxz
136 0.683025 5 C dxz 272 0.626351 12 H pz
86 0.614058 3 C dyz 80 -0.576865 3 C dyz
78 0.429334 3 C dxz 84 -0.408508 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163403D+00
MO Center= 1.5D+00, 9.6D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857525 11 H pz 115 0.808973 4 C dyz
262 -0.796229 11 H pz 109 -0.717503 4 C dyz
279 -0.641128 13 H pz 167 -0.577863 6 C dyz
173 0.579545 6 C dyz 282 0.570525 13 H pz
86 -0.395132 3 C dyz 113 0.366766 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182053D+00
MO Center= -6.3D-01, 5.0D-01, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.493978 2 C s 68 6.513337 3 C s
130 6.154139 5 C s 155 -5.434740 6 C s
97 -4.953058 4 C s 126 4.763803 5 C s
39 -4.013810 2 C s 188 -3.668724 7 C s
101 -3.543772 4 C s 159 -3.160629 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189651D+00
MO Center= 1.9D+00, -2.4D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.826761 13 H pz 282 -0.759082 13 H pz
142 -0.663294 5 C dxz 269 -0.648044 12 H pz
272 0.639520 12 H pz 173 -0.590476 6 C dyz
158 0.536037 6 C pz 129 -0.518321 5 C pz
167 0.504829 6 C dyz 136 0.479225 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211851D+00
MO Center= 1.8D-01, 1.8D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.056826 2 C s 126 -11.581947 5 C s
68 -10.662298 3 C s 155 10.367502 6 C s
184 -9.295181 7 C s 97 9.171312 4 C s
159 -5.271440 6 C s 70 4.493119 3 C py
40 4.180066 2 C px 43 4.125881 2 C s
Vector 230 Occ=0.000000D+00 E= 4.250025D+00
MO Center= 3.1D-01, 7.8D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.942313 4 C s 184 -5.193763 7 C s
254 5.068721 11 H s 68 -5.042026 3 C s
93 -4.181577 4 C s 112 -3.903998 4 C dxy
114 -3.845723 4 C dyy 39 3.595768 2 C s
43 3.474083 2 C s 101 -3.129976 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266311D+00
MO Center= 7.1D-01, 4.5D-01, -8.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.700624 4 C s 126 -3.686247 5 C s
264 -3.632849 12 H s 140 3.358402 5 C dxx
254 2.885527 11 H s 114 -2.753592 4 C dyy
244 2.739037 10 H s 274 -2.607142 13 H s
122 2.517775 5 C s 83 2.238318 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286710D+00
MO Center= 6.5D-01, 5.0D-01, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.856532 6 C s 126 8.624025 5 C s
184 7.458319 7 C s 39 -5.404811 2 C s
97 -5.184212 4 C s 274 -5.197921 13 H s
188 4.970663 7 C s 140 -4.573998 5 C dxx
264 4.419631 12 H s 151 4.396113 6 C s
Vector 233 Occ=0.000000D+00 E= 4.326014D+00
MO Center= 3.4D-01, 1.8D-01, -5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.247093 4 C s 68 4.843161 3 C s
184 3.891163 7 C s 170 3.719306 6 C dxy
159 -3.465923 6 C s 101 3.045762 4 C s
126 2.931051 5 C s 39 -2.856378 2 C s
155 -2.847887 6 C s 199 2.573455 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.374089D+00
MO Center= 9.0D-01, 7.0D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.104960 4 C s 68 -7.150057 3 C s
43 5.271946 2 C s 101 -5.111048 4 C s
64 4.180159 3 C s 126 -4.064740 5 C s
93 -4.032656 4 C s 155 4.008486 6 C s
184 -3.964642 7 C s 82 3.466291 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406795D+00
MO Center= -2.2D-01, 6.3D-01, -1.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.288571 3 C s 126 7.772226 5 C s
39 -5.635487 2 C s 155 -5.530842 6 C s
97 -5.086264 4 C s 130 -3.546532 5 C s
93 3.089610 4 C s 41 -3.019912 2 C py
122 -2.798959 5 C s 70 -2.448936 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426780D+00
MO Center= 1.6D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.335423 4 C s 128 -4.590199 5 C py
126 -4.299355 5 C s 72 -4.060602 3 C s
99 -4.059672 4 C py 143 3.029229 5 C dyy
93 -2.715078 4 C s 111 -2.718530 4 C dxx
102 -2.606270 4 C px 132 2.551437 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433571D+00
MO Center= -8.2D-01, 1.1D+00, 5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.619008 3 C s 101 -4.476550 4 C s
39 -3.447849 2 C s 40 -3.315458 2 C px
69 2.927293 3 C px 10 -2.718304 1 O s
43 2.563498 2 C s 98 2.526515 4 C px
170 -2.476613 6 C dxy 184 2.254667 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508807D+00
MO Center= 4.7D-01, 4.3D-01, -6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.486372 2 C s 159 -7.315111 6 C s
155 5.973703 6 C s 188 -5.697166 7 C s
39 -5.357746 2 C s 126 -4.990482 5 C s
130 4.990292 5 C s 41 -4.464230 2 C py
128 4.486247 5 C py 69 -4.391022 3 C px
Vector 239 Occ=0.000000D+00 E= 4.535467D+00
MO Center= 7.6D-01, 7.3D-02, -8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.534377 3 C s 130 -4.642449 5 C s
41 -4.616258 2 C py 128 4.401262 5 C py
274 4.230494 13 H s 83 4.159499 3 C dxy
185 4.127890 7 C px 98 -4.069518 4 C px
73 3.786564 3 C px 69 -3.767150 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580444D+00
MO Center= 4.7D-01, 7.7D-02, -6.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.043981 11 H s 112 -5.222579 4 C dxy
114 -5.152591 4 C dyy 264 -4.284093 12 H s
140 4.181080 5 C dxx 244 -4.022525 10 H s
184 -3.983930 7 C s 83 -3.818566 3 C dxy
85 3.299473 3 C dyy 159 -3.117951 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730456D+00
MO Center= 3.2D-01, 2.4D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.534084 7 C s 39 7.471516 2 C s
56 -7.092751 2 C dyy 93 -6.194759 4 C s
122 6.223709 5 C s 199 -6.040051 7 C dxy
64 5.846491 3 C s 151 -5.565975 6 C s
126 -5.484628 5 C s 68 -5.414007 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839351D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.903658 4 C s 126 2.645012 5 C s
244 2.594790 10 H s 159 2.481272 6 C s
264 -2.368990 12 H s 83 2.150499 3 C dxy
188 -2.160372 7 C s 68 -2.047562 3 C s
160 -2.004492 6 C px 189 -1.925593 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881907D+00
MO Center= 4.1D-01, 7.9D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.639132 3 C s 188 -4.729165 7 C s
155 -4.472287 6 C s 43 4.338414 2 C s
130 4.109438 5 C s 170 3.695385 6 C dxy
83 -3.311309 3 C dxy 40 -2.492855 2 C px
101 -2.484082 4 C s 274 2.225777 13 H s
Vector 244 Occ=0.000000D+00 E= 5.069071D+00
MO Center= 9.2D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.955985 6 C dxy 39 -2.193218 2 C s
274 1.993116 13 H s 264 -1.954900 12 H s
35 1.742676 2 C s 199 1.727466 7 C dxy
130 -1.694707 5 C s 254 -1.687063 11 H s
101 -1.621345 4 C s 85 -1.565100 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187609D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517072 1 O pz 5 -1.221364 1 O pz
13 -1.071432 1 O pz 46 -0.772102 2 C pz
17 0.548297 1 O pz 212 0.387163 8 O pz
75 0.376610 3 C pz 191 0.337699 7 C pz
208 -0.326209 8 O pz 42 0.303221 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231117D+00
MO Center= 4.9D-01, 5.6D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.595628 2 C s 159 -4.999077 6 C s
189 2.071307 7 C px 37 -1.924912 2 C py
54 -1.841415 2 C dxy 66 -1.632341 3 C py
190 -1.401085 7 C py 131 -1.358420 5 C px
199 1.297808 7 C dxy 74 1.239860 3 C py
Vector 247 Occ=0.000000D+00 E= 5.256378D+00
MO Center= 9.8D-01, 9.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.152856 5 C s 73 -1.668806 3 C px
161 -1.654063 6 C py 131 -1.464817 5 C px
65 1.452437 3 C px 83 -1.402116 3 C dxy
94 1.382977 4 C px 74 1.279760 3 C py
112 -1.281258 4 C dxy 64 1.199132 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314605D+00
MO Center= -8.5D-01, -1.9D+00, 6.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541632 8 O pz 191 -1.345142 7 C pz
208 -1.231359 8 O pz 46 1.081868 2 C pz
216 -1.059576 8 O pz 220 0.708177 8 O pz
162 0.687650 6 C pz 75 -0.548937 3 C pz
9 -0.430679 1 O pz 187 0.413680 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363882D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.144149 2 C s 114 -3.855149 4 C dyy
159 -3.646924 6 C s 140 3.323748 5 C dxx
254 2.941761 11 H s 83 -2.600295 3 C dxy
85 2.494115 3 C dyy 170 2.502833 6 C dxy
264 -2.328766 12 H s 93 -2.251343 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383468D+00
MO Center= 1.2D+00, 1.3D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.018554 5 C dxx 112 3.816550 4 C dxy
264 3.261393 12 H s 254 -2.949262 11 H s
172 2.849500 6 C dyy 43 2.515111 2 C s
159 -2.451700 6 C s 122 -2.132872 5 C s
141 -2.059527 5 C dxy 114 2.034367 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641400D+00
MO Center= -5.0D-01, -1.5D+00, 2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.874653 7 C s 43 4.093438 2 C s
185 -3.924218 7 C px 189 3.733596 7 C px
159 -3.677322 6 C s 41 3.582546 2 C py
160 3.478379 6 C px 72 -3.390946 3 C s
156 -3.288013 6 C px 155 2.375039 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904671D+00
MO Center= -1.9D+00, 3.1D-01, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.917715 7 C s 186 3.124299 7 C py
40 -2.985970 2 C px 155 -2.763213 6 C s
68 2.691816 3 C s 188 -2.653609 7 C s
39 -2.465576 2 C s 83 -2.391821 3 C dxy
43 2.340399 2 C s 69 2.108117 3 C px
Vector 253 Occ=0.000000D+00 E= 6.271238D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.107168 3 C dxy 72 2.031108 3 C s
188 -1.968895 7 C s 56 -1.862921 2 C dyy
68 -1.859849 3 C s 159 1.827959 6 C s
101 -1.622112 4 C s 7 -1.439774 1 O px
97 1.395372 4 C s 8 1.367277 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535129D+00
MO Center= -7.7D-01, -1.5D+00, 5.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.619533 3 C s 199 -4.516461 7 C dxy
39 4.278042 2 C s 101 4.013474 4 C s
155 3.902683 6 C s 43 -3.713072 2 C s
184 -3.341853 7 C s 40 3.307167 2 C px
170 -2.989502 6 C dxy 126 -2.851265 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037672D+00
MO Center= -1.4D+00, -1.1D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.322320 8 O dxz 22 1.268338 1 O dyz
28 -0.752345 1 O dyz 225 -0.677077 8 O dyz
229 -0.674890 8 O dxz 231 0.341225 8 O dyz
200 0.298620 7 C dxz 242 0.178481 9 H pz
171 0.162663 6 C dxz 13 -0.136757 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069534D+00
MO Center= -1.6D+00, -7.0D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.475666 1 O dyz 223 -0.976482 8 O dxz
28 -0.911612 1 O dyz 225 0.758902 8 O dyz
57 0.562310 2 C dyz 229 0.519502 8 O dxz
20 0.409482 1 O dxz 231 -0.410012 8 O dyz
200 -0.395199 7 C dxz 84 0.302737 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094271D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.852152 1 O dxz 26 -1.186345 1 O dxz
55 -0.567873 2 C dxz 223 0.459473 8 O dxz
22 -0.377049 1 O dyz 225 0.314525 8 O dyz
229 -0.255365 8 O dxz 28 0.249998 1 O dyz
13 -0.241576 1 O pz 86 -0.235466 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143554D+00
MO Center= -7.5D-01, -2.1D+00, 5.3D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.337872 7 C dxy 170 1.882036 6 C dxy
130 1.461245 5 C s 56 1.436834 2 C dyy
68 -1.193981 3 C s 126 -1.172360 5 C s
83 -1.144704 3 C dxy 198 -1.083658 7 C dxx
112 -1.035048 4 C dxy 226 0.947319 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295758D+00
MO Center= -8.7D-01, -1.9D+00, 6.3D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.690044 8 O dyz 231 -1.221967 8 O dyz
223 0.933389 8 O dxz 202 -0.850502 7 C dyz
229 -0.673896 8 O dxz 55 0.550297 2 C dxz
20 -0.539395 1 O dxz 200 -0.494792 7 C dxz
216 -0.476330 8 O pz 26 0.432407 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398380D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.180148 1 O s 184 -1.736842 7 C s
54 1.643343 2 C dxy 12 1.585905 1 O py
188 1.494876 7 C s 234 -1.368692 9 H s
19 -1.346979 1 O dxy 39 -1.330211 2 C s
101 -1.304073 4 C s 25 1.193203 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507934D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.600693 1 O s 40 2.157106 2 C px
35 -2.053865 2 C s 68 -1.957619 3 C s
11 1.804725 1 O px 53 -1.784780 2 C dxx
244 -1.556982 10 H s 130 1.501185 5 C s
85 1.435410 3 C dyy 64 1.395567 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571274D+00
MO Center= -1.2D+00, -1.3D+00, 9.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.561369 6 C s 54 2.492596 2 C dxy
201 1.563308 7 C dyy 43 -1.370840 2 C s
101 -1.321988 4 C s 155 -1.218877 6 C s
198 -1.212172 7 C dxx 39 1.136895 2 C s
25 1.128515 1 O dxy 19 -1.111316 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634979D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.669926 8 O s 184 3.813521 7 C s
155 -3.427367 6 C s 39 -3.234420 2 C s
10 -3.112874 1 O s 186 3.103833 7 C py
43 -2.480776 2 C s 101 2.428520 4 C s
126 2.153748 5 C s 234 2.046509 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721540D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.841812 8 O s 68 6.111281 3 C s
155 -5.722747 6 C s 39 -5.596285 2 C s
184 4.866582 7 C s 40 -4.584847 2 C px
186 4.308577 7 C py 130 -3.995854 5 C s
10 -3.872633 1 O s 188 3.713306 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777749D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.824670 4 C s 64 3.605319 3 C s
122 3.536493 5 C s 39 2.829416 2 C s
97 2.733459 4 C s 151 2.481245 6 C s
126 2.240536 5 C s 155 2.072900 6 C s
101 1.970619 4 C s 35 1.854661 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883144D+00
MO Center= 4.7D-01, 3.6D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.945119 3 C s 39 3.862063 2 C s
151 -3.481319 6 C s 122 -3.294193 5 C s
35 3.228942 2 C s 126 -2.847071 5 C s
68 2.102698 3 C s 155 -1.915962 6 C s
81 -1.706442 3 C dzz 76 -1.692060 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932066D+00
MO Center= 2.8D-01, -2.0D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.660174 7 C s 93 -3.221920 4 C s
39 3.070314 2 C s 184 2.869551 7 C s
151 2.798239 6 C s 35 2.683702 2 C s
155 2.585786 6 C s 101 2.386223 4 C s
188 2.303912 7 C s 195 -2.087542 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090173D+00
MO Center= 5.7D-01, 1.5D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.075501 7 C s 188 -5.459970 7 C s
97 5.142221 4 C s 101 -4.583047 4 C s
39 -3.650551 2 C s 180 3.458764 7 C s
93 3.275580 4 C s 43 3.202050 2 C s
155 -3.105153 6 C s 130 3.035438 5 C s
Vector 269 Occ=0.000000D+00 E= 9.133999D+00
MO Center= 4.9D-01, 3.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.164276 6 C s 43 -6.019113 2 C s
68 -5.932091 3 C s 39 5.664483 2 C s
130 -5.686152 5 C s 155 -4.768600 6 C s
126 4.455132 5 C s 72 3.686170 3 C s
64 -2.877550 3 C s 45 2.836757 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231493D+00
MO Center= 6.8D-01, 3.3D-01, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.851206 4 C s 126 -6.818715 5 C s
68 -6.764404 3 C s 184 -6.728331 7 C s
155 6.457461 6 C s 39 6.359517 2 C s
130 3.097490 5 C s 101 -2.857365 4 C s
188 -2.779823 7 C s 43 2.607739 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791318D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.812563 1 O s 10 5.399134 1 O s
43 3.879726 2 C s 209 3.685255 8 O s
159 -3.047292 6 C s 213 3.051897 8 O s
18 -2.917193 1 O dxx 23 -2.925754 1 O dzz
21 -2.907515 1 O dyy 14 -2.802921 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808510D+01
MO Center= -1.1D+00, -1.6D+00, 8.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.598500 8 O s 209 6.486062 8 O s
39 -4.926561 2 C s 10 -4.448236 1 O s
184 4.291549 7 C s 155 -3.993550 6 C s
68 3.672939 3 C s 6 -3.448342 1 O s
186 3.413632 7 C py 126 3.076741 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478962D+01
MO Center= 7.6D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.156983 2 C s 151 2.987526 6 C s
155 2.965364 6 C s 93 2.925525 4 C s
64 2.681468 3 C s 122 2.681776 5 C s
97 2.656498 4 C s 68 2.538727 3 C s
126 2.531657 5 C s 184 2.381378 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594814D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.576655 4 C s 155 -5.076751 6 C s
151 -4.219942 6 C s 93 3.826756 4 C s
101 -3.726717 4 C s 188 -3.433293 7 C s
147 3.129809 6 C s 89 -2.951536 4 C s
159 2.823816 6 C s 64 2.234311 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599952D+01
MO Center= 2.1D-01, 7.8D-01, -3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.505044 6 C s 68 6.137141 3 C s
184 -5.591888 7 C s 155 4.543979 6 C s
64 4.367351 3 C s 72 -4.093956 3 C s
101 4.060281 4 C s 60 -3.447171 3 C s
126 -3.342975 5 C s 97 -3.313642 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603565D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.355983 5 C s 43 5.856824 2 C s
130 5.641114 5 C s 184 5.465831 7 C s
122 -4.396990 5 C s 188 -4.184308 7 C s
180 3.659079 7 C s 118 3.447448 5 C s
39 -3.105790 2 C s 176 -2.910962 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613829D+01
MO Center= -1.1D-01, 2.8D-01, -9.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.966613 2 C s 130 -6.040654 5 C s
188 5.397900 7 C s 43 -5.343225 2 C s
35 4.422123 2 C s 31 -3.604018 2 C s
155 -3.304384 6 C s 101 3.080918 4 C s
53 -2.867188 2 C dxx 97 -2.848338 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666208D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.164920 2 C s 184 -4.905225 7 C s
68 -4.302026 3 C s 64 -3.172385 3 C s
35 3.132371 2 C s 155 2.939415 6 C s
180 -2.823427 7 C s 151 2.777523 6 C s
97 2.735073 4 C s 122 -2.730015 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725261D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.476166 8 O s 209 3.866298 8 O s
6 3.591716 1 O s 10 3.521443 1 O s
205 -3.253929 8 O s 43 3.205331 2 C s
2 -2.862302 1 O s 159 -2.632123 6 C s
14 -2.306291 1 O s 188 2.156017 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813086D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.276670 8 O s 10 6.241663 1 O s
39 5.604304 2 C s 184 -4.346145 7 C s
43 4.079696 2 C s 68 -4.075367 3 C s
155 4.072271 6 C s 6 3.858380 1 O s
186 -3.383860 7 C py 40 3.351574 2 C px
center of mass
--------------
x = -0.06291755 y = -0.07758691 z = -0.02992854
moments of inertia (a.u.)
------------------
603.049528269995 -100.932660827523 63.992124731779
-100.932660827523 728.636158622244 9.840281292573
63.992124731779 9.840281292573 1320.352631877435
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304394 0.279001 0.279001 -0.253608
1 0 1 0 2.099619 1.027042 1.027042 0.045535
1 0 0 1 0.003265 1.005789 1.005789 -2.008313
2 2 0 0 -42.720244 -222.130735 -222.130735 401.541226
2 1 1 0 -7.548624 -26.905196 -26.905196 46.261768
2 1 0 1 0.261493 17.881376 17.881376 -35.501259
2 0 2 0 -48.027628 -188.373074 -188.373074 328.718519
2 0 1 1 0.615421 2.590870 2.590870 -4.566318
2 0 0 2 -39.980056 -21.596216 -21.596216 3.212376
Line search:
step= 1.00 grad=-1.0D-06 hess= 2.4D-07 energy= -382.252768 mode=accept
new step= 1.00 predicted energy= -382.252768
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.20722567 0.24353834 0.17482038
2 C 6.0000 -0.82023930 0.27736108 0.05232578
3 C 6.0000 -0.14350321 1.47924840 -0.00822768
4 C 6.0000 1.25532087 1.53704393 -0.13027073
5 C 6.0000 1.94869486 0.33056774 -0.19166611
6 C 6.0000 1.27859063 -0.88669507 -0.13297141
7 C 6.0000 -0.14686174 -1.00648235 -0.00451359
8 O 8.0000 -0.76397840 -2.11004389 0.05421331
9 H 1.0000 -2.50848101 1.15570003 0.19718936
10 H 1.0000 -0.71584181 2.40516278 0.04235706
11 H 1.0000 1.76633201 2.48990173 -0.17439428
12 H 1.0000 3.03050806 0.33763778 -0.28680489
13 H 1.0000 1.83089890 -1.81852435 -0.18142773
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.1231865305
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2536081684 0.0455347290 -2.0083127891
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11872E-06
Largest S eigenvalue : 6.78389E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 303.8
Time prior to 1st pass: 303.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527675071 -7.19D+02 1.49D-05 7.63D-08 305.4
d= 0,ls=0.0,diis 2 -382.2527674666 4.05D-08 3.70D-05 4.34D-07 307.0
d= 0,ls=0.0,diis 3 -382.2527672248 2.42D-07 2.66D-05 2.59D-06 308.7
d= 0,ls=0.0,diis 4 -382.2527675154 -2.91D-07 2.90D-07 4.24D-09 310.3
Total DFT energy = -382.252767515401
One electron energy = -1198.377349715026
Coulomb energy = 530.871049184206
Exchange-Corr. energy = -51.869653515045
Nuclear repulsion energy = 337.123186530463
Numeric. integr. density = 57.999997057860
Total iterative time = 6.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899668D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463273 1 O s
10 0.038680 1 O s 43 0.030303 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887388D+01
MO Center= -7.6D-01, -2.1D+00, 5.4D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045648 8 O s 39 -0.025792 2 C s
155 -0.025085 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005326D+01
MO Center= -8.2D-01, 2.8D-01, 5.2D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565173 2 C s 31 0.452670 2 C s
39 0.059287 2 C s 35 0.033852 2 C s
188 0.028771 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004251D+01
MO Center= -1.5D-01, -1.0D+00, -4.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565188 7 C s 176 0.452861 7 C s
184 0.051003 7 C s 180 0.034676 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001405D+01
MO Center= -1.4D-01, 1.5D+00, -8.3D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565038 3 C s 60 0.452625 3 C s
159 -0.045709 6 C s 68 0.042201 3 C s
64 0.038581 3 C s 155 0.027489 6 C s
101 0.026786 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000837D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564628 5 C s 118 0.452363 5 C s
126 0.046959 5 C s 130 -0.043971 5 C s
43 -0.042232 2 C s 122 0.036791 5 C s
188 0.030464 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000156D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564566 4 C s 89 0.452283 4 C s
97 0.044119 4 C s 93 0.037945 4 C s
188 -0.035181 7 C s 101 -0.033367 4 C s
Vector 8 Occ=2.000000D+00 E=-9.986986D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044407 6 C s 151 0.036814 6 C s
159 -0.025340 6 C s
Vector 9 Occ=2.000000D+00 E=-8.944855D-01
MO Center= -2.0D+00, 3.8D-01, 1.6D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508269 1 O s 10 0.350059 1 O s
2 -0.172169 1 O s 35 0.129406 2 C s
39 0.123578 2 C s 1 -0.111612 1 O s
233 0.093479 9 H s 40 0.070049 2 C px
68 -0.067783 3 C s 36 -0.066526 2 C px
Vector 10 Occ=2.000000D+00 E=-7.910769D-01
MO Center= -5.7D-01, -1.7D+00, 3.6D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459579 8 O s 213 0.358318 8 O s
180 0.208405 7 C s 184 0.168552 7 C s
205 -0.159275 8 O s 204 -0.103274 8 O s
176 -0.097321 7 C s 39 -0.092810 2 C s
211 0.090845 8 O py 151 0.084631 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677356D-01
MO Center= 6.9D-01, 6.0D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248582 4 C s 64 0.245117 3 C s
122 0.238529 5 C s 151 0.168818 6 C s
35 0.156950 2 C s 209 -0.107707 8 O s
97 0.097207 4 C s 213 -0.097559 8 O s
89 -0.093880 4 C s 60 -0.089936 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705567D-01
MO Center= 6.0D-01, 4.0D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268685 3 C s 122 -0.263512 5 C s
151 -0.238707 6 C s 35 0.210415 2 C s
155 -0.108767 6 C s 68 0.107552 3 C s
6 -0.101567 1 O s 60 -0.101981 3 C s
118 0.097208 5 C s 126 -0.095928 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433331D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272164 4 C s 35 -0.219084 2 C s
180 -0.219024 7 C s 151 -0.180176 6 C s
209 0.161399 8 O s 213 0.145292 8 O s
39 -0.110452 2 C s 155 -0.110045 6 C s
89 -0.100771 4 C s 182 -0.097007 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537246D-01
MO Center= -3.1D-01, 3.1D-01, 7.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210230 2 C s 151 0.194661 6 C s
64 0.188148 3 C s 68 0.157214 3 C s
35 -0.155220 2 C s 189 0.155061 7 C px
188 0.149227 7 C s 7 -0.138755 1 O px
159 -0.135750 6 C s 8 0.130039 1 O py
Vector 15 Occ=2.000000D+00 E=-4.159813D-01
MO Center= 5.5D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226428 7 C s 93 0.201929 4 C s
122 -0.195252 5 C s 65 0.125139 3 C px
152 -0.124017 6 C px 37 -0.121913 2 C py
209 -0.121908 8 O s 213 -0.104695 8 O s
264 -0.104491 12 H s 35 -0.102825 2 C s
Vector 16 Occ=2.000000D+00 E=-3.715297D-01
MO Center= -2.3D-01, 4.8D-01, -2.3D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161139 1 O px 36 -0.150048 2 C px
151 0.146599 6 C s 8 -0.144714 1 O py
130 0.133212 5 C s 66 0.131965 3 C py
234 -0.124950 9 H s 11 0.118646 1 O px
95 0.115618 4 C py 274 0.112948 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204191D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157846 4 C px 123 0.149698 5 C px
180 0.138700 7 C s 65 -0.135036 3 C px
254 0.129363 11 H s 188 0.123100 7 C s
8 0.119142 1 O py 264 0.118482 12 H s
90 0.113219 4 C px 119 0.108027 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006443D-01
MO Center= 7.2D-03, 3.5D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160849 2 C py 66 -0.147058 3 C py
7 0.144442 1 O px 11 0.114839 1 O px
181 0.115075 7 C px 180 -0.113937 7 C s
93 0.112358 4 C s 33 0.111692 2 C py
244 -0.106781 10 H s 62 -0.104471 3 C py
Vector 19 Occ=2.000000D+00 E=-2.639110D-01
MO Center= 5.3D-01, 3.8D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.149042 6 C px 66 0.145420 3 C py
244 0.140668 10 H s 35 -0.131053 2 C s
95 -0.122622 4 C py 274 -0.115586 13 H s
130 0.112527 5 C s 243 0.110599 10 H s
36 -0.107665 2 C px 180 0.106768 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453994D-01
MO Center= -1.1D+00, 1.4D-01, 7.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267866 1 O pz 13 0.231589 1 O pz
38 0.196806 2 C pz 5 0.183086 1 O pz
183 0.129874 7 C pz 34 0.127098 2 C pz
67 0.110017 3 C pz 42 0.108068 2 C pz
179 0.082945 7 C pz 212 0.081563 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434230D-01
MO Center= 4.0D-01, 2.1D-01, -5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168360 1 O py 153 0.166174 6 C py
10 -0.163291 1 O s 124 -0.138276 5 C py
123 -0.124068 5 C px 159 0.122990 6 C s
6 -0.120390 1 O s 12 0.120426 1 O py
4 0.118389 1 O py 95 0.116771 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213499D-01
MO Center= -8.2D-01, -6.0D-01, 5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271264 4 C s 188 -0.267988 7 C s
43 0.250854 2 C s 211 -0.206504 8 O py
213 0.195238 8 O s 8 -0.178914 1 O py
209 0.150666 8 O s 215 -0.150010 8 O py
10 0.145681 1 O s 207 -0.145261 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960957D-01
MO Center= 8.0D-01, -4.1D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152456 4 C px 181 0.148778 7 C px
123 0.145411 5 C px 65 0.140542 3 C px
152 -0.132321 6 C px 156 -0.123251 6 C px
264 0.120312 12 H s 7 0.117309 1 O px
211 -0.113930 8 O py 274 -0.112467 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813040D-01
MO Center= -6.8D-02, -4.4D-01, -1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167636 7 C py 211 -0.167058 8 O py
37 -0.150488 2 C py 213 0.143498 8 O s
210 -0.134446 8 O px 124 0.132016 5 C py
153 -0.130211 6 C py 207 -0.119302 8 O py
215 -0.119435 8 O py 178 0.116580 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793766D-01
MO Center= -3.6D-01, -1.3D-01, 1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270063 1 O pz 13 0.244061 1 O pz
5 0.185392 1 O pz 125 -0.141843 5 C pz
183 -0.142513 7 C pz 154 -0.140030 6 C pz
212 -0.128491 8 O pz 96 -0.113775 4 C pz
216 -0.109037 8 O pz 158 -0.102921 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433594D-01
MO Center= 2.0D-01, -2.8D-01, -3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241918 8 O pz 216 0.213970 8 O pz
96 -0.184338 4 C pz 183 0.171101 7 C pz
208 0.166280 8 O pz 67 -0.144985 3 C pz
100 -0.138908 4 C pz 125 -0.127611 5 C pz
92 -0.121849 4 C pz 71 -0.114913 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.367375D-02
MO Center= 3.8D-01, 3.6D-01, -5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219408 3 C pz 71 0.197221 3 C pz
125 -0.193774 5 C pz 154 -0.185577 6 C pz
129 -0.173600 5 C pz 9 -0.164476 1 O pz
13 -0.159093 1 O pz 158 -0.156398 6 C pz
63 0.146378 3 C pz 38 0.140056 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.374362D-02
MO Center= -5.7D-01, -1.8D+00, 3.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.997879 2 C s 159 -0.918679 6 C s
189 0.459622 7 C px 210 0.343798 8 O px
214 0.334480 8 O px 190 -0.279206 7 C py
160 0.256446 6 C px 72 -0.242267 3 C s
206 0.240556 8 O px 130 0.219168 5 C s
Vector 29 Occ=2.000000D+00 E=-6.384929D-03
MO Center= 8.3D-02, -3.8D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248617 8 O pz 216 0.237802 8 O pz
100 0.203558 4 C pz 42 -0.197254 2 C pz
96 0.192792 4 C pz 38 -0.177264 2 C pz
158 -0.174894 6 C pz 208 0.171398 8 O pz
154 -0.164552 6 C pz 162 -0.145825 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472150D-02
MO Center= -7.9D-01, 3.3D+00, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.854998 2 C s 246 -3.578149 10 H s
130 3.241048 5 C s 256 -2.437710 11 H s
159 -2.403746 6 C s 74 2.056720 3 C py
101 1.887121 4 C s 73 -1.601317 3 C px
72 1.453147 3 C s 188 -1.372652 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050292D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.008249 7 C s 159 5.525073 6 C s
130 4.360583 5 C s 160 -3.986621 6 C px
266 -3.849269 12 H s 189 -3.674868 7 C px
256 -3.675576 11 H s 72 3.060491 3 C s
43 -2.932304 2 C s 131 2.920915 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189234D-01
MO Center= 2.0D+00, 9.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.952420 7 C s 43 -7.633137 2 C s
256 5.868420 11 H s 101 5.756027 4 C s
102 -5.577900 4 C px 131 5.361746 5 C px
266 -5.374255 12 H s 130 -4.363408 5 C s
103 -4.203077 4 C py 72 -4.060263 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350520D-01
MO Center= 1.1D+00, -6.3D-02, -1.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.301413 2 C s 159 -10.397602 6 C s
130 9.848887 5 C s 276 -7.730329 13 H s
246 -7.215054 10 H s 161 -6.659888 6 C py
131 -6.126027 5 C px 44 6.003124 2 C px
45 -5.813283 2 C py 73 -5.527423 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493703D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.284242 5 C s 72 7.660749 3 C s
266 -7.033578 12 H s 256 6.980766 11 H s
43 -6.761546 2 C s 103 -6.536350 4 C py
131 6.567180 5 C px 246 -6.088142 10 H s
276 5.785695 13 H s 160 -3.982885 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572158D-01
MO Center= 2.6D-01, 5.3D-01, -4.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.308936 3 C pz 46 -0.758814 2 C pz
162 0.714708 6 C pz 133 -0.512564 5 C pz
104 -0.460572 4 C pz 42 -0.367610 2 C pz
158 0.253317 6 C pz 17 0.221027 1 O pz
38 -0.214434 2 C pz 71 0.201684 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.782023D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.000971 4 C pz 133 -1.580301 5 C pz
75 -0.957234 3 C pz 162 0.449056 6 C pz
187 0.302886 7 C pz 129 -0.246248 5 C pz
100 0.197188 4 C pz 183 0.193363 7 C pz
46 0.191255 2 C pz 125 -0.183888 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852656D-01
MO Center= -6.7D-01, -3.7D-01, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.021663 6 C s 101 -8.082125 4 C s
130 -7.569390 5 C s 44 -5.621452 2 C px
73 5.495940 3 C px 188 4.393943 7 C s
45 3.956798 2 C py 161 3.847776 6 C py
246 3.517072 10 H s 72 3.277639 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888947D-01
MO Center= 1.4D+00, 1.2D+00, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.874012 5 C pz 75 0.610265 3 C pz
188 -0.451626 7 C s 46 -0.345289 2 C pz
101 -0.318454 4 C s 100 -0.309268 4 C pz
162 -0.298169 6 C pz 104 0.267370 4 C pz
71 -0.211963 3 C pz 191 0.186409 7 C pz
Vector 39 Occ=0.000000D+00 E= 2.005480D-01
MO Center= -1.6D+00, 5.6D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.189711 4 C s 188 28.797479 7 C s
43 -17.239824 2 C s 159 -15.242966 6 C s
73 -12.681828 3 C px 72 -10.609436 3 C s
130 -10.507090 5 C s 189 9.478023 7 C px
102 -9.115746 4 C px 44 -6.802786 2 C px
Vector 40 Occ=0.000000D+00 E= 2.118223D-01
MO Center= 3.7D-02, 4.3D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.016241 2 C s 130 15.782454 5 C s
188 -15.585707 7 C s 101 -11.137222 4 C s
131 -7.576962 5 C px 44 6.181078 2 C px
103 6.052682 4 C py 190 -5.497666 7 C py
102 5.081345 4 C px 256 -4.473313 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126853D-01
MO Center= 6.5D-01, 4.2D-01, -9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.542709 3 C pz 162 -0.975272 6 C pz
43 0.779360 2 C s 104 -0.643946 4 C pz
188 -0.609797 7 C s 130 0.599814 5 C s
101 -0.506409 4 C s 129 0.359134 5 C pz
131 -0.348857 5 C px 71 -0.327191 3 C pz
Vector 42 Occ=0.000000D+00 E= 2.193036D-01
MO Center= 2.3D+00, 1.7D+00, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.268715 7 C s 159 -11.302019 6 C s
72 -10.281287 3 C s 160 9.119660 6 C px
189 7.356187 7 C px 130 -7.283937 5 C s
102 -7.236180 4 C px 256 6.526364 11 H s
266 5.644804 12 H s 132 5.530517 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219322D-01
MO Center= 4.2D-01, 2.9D+00, -5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.554753 5 C s 43 21.489382 2 C s
188 -20.897491 7 C s 159 -9.972822 6 C s
131 -8.742527 5 C px 103 7.378629 4 C py
246 -6.952803 10 H s 74 6.081811 3 C py
44 5.727556 2 C px 45 -5.505137 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295833D-01
MO Center= -4.1D-02, -6.9D-02, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.244882 2 C pz 104 -0.841132 4 C pz
162 0.508677 6 C pz 191 0.481987 7 C pz
100 0.360648 4 C pz 75 -0.334288 3 C pz
220 -0.270771 8 O pz 158 -0.233534 6 C pz
133 -0.209946 5 C pz 43 -0.203783 2 C s
Vector 45 Occ=0.000000D+00 E= 2.364938D-01
MO Center= 1.5D+00, 8.0D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.674327 2 C s 159 -18.075500 6 C s
131 -12.442185 5 C px 130 11.538025 5 C s
101 -9.516511 4 C s 188 -9.023280 7 C s
266 8.422341 12 H s 189 7.262113 7 C px
44 6.810332 2 C px 72 -6.774414 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417232D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.667308 5 C s 72 26.484255 3 C s
159 24.423806 6 C s 73 18.352962 3 C px
102 15.231870 4 C px 101 -15.003494 4 C s
160 -12.696550 6 C px 43 -11.550284 2 C s
45 11.282969 2 C py 44 -10.236053 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555274D-01
MO Center= 8.4D-01, -5.7D-02, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.871087 4 C pz 133 -2.678976 5 C pz
191 2.428574 7 C pz 46 -1.451928 2 C pz
75 -0.977897 3 C pz 187 -0.445354 7 C pz
100 -0.426331 4 C pz 129 0.411558 5 C pz
220 -0.323113 8 O pz 43 -0.280712 2 C s
Vector 48 Occ=0.000000D+00 E= 2.594322D-01
MO Center= 6.9D-01, 1.1D+00, -8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.232807 3 C s 74 13.170064 3 C py
103 -13.187986 4 C py 43 12.993548 2 C s
101 -11.160391 4 C s 130 -11.205689 5 C s
246 -7.020677 10 H s 102 6.359506 4 C px
256 6.257007 11 H s 161 -5.856571 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603710D-01
MO Center= 5.8D-01, -3.8D-01, -6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.340666 2 C s 72 -19.966008 3 C s
189 17.181754 7 C px 101 -16.509031 4 C s
130 15.656932 5 C s 132 15.311306 5 C py
102 -14.068566 4 C px 159 -12.814156 6 C s
160 10.332573 6 C px 190 -6.832991 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635985D-01
MO Center= 9.3D-02, 2.6D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.807616 3 C pz 46 3.632382 2 C pz
104 1.858168 4 C pz 162 -1.612519 6 C pz
133 0.622306 5 C pz 191 -0.535457 7 C pz
71 0.493470 3 C pz 158 0.440538 6 C pz
73 -0.402212 3 C px 72 -0.384211 3 C s
Vector 51 Occ=0.000000D+00 E= 2.706034D-01
MO Center= 1.3D+00, 4.7D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.165074 2 C s 160 9.949129 6 C px
131 -8.284525 5 C px 276 -7.979113 13 H s
266 7.167302 12 H s 159 -6.573924 6 C s
103 6.352233 4 C py 44 5.402379 2 C px
161 -5.213121 6 C py 256 -5.028104 11 H s
Vector 52 Occ=0.000000D+00 E= 2.752000D-01
MO Center= 4.7D-01, 4.0D-01, -6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.189054 4 C s 159 -13.795289 6 C s
130 -12.185677 5 C s 103 -10.244996 4 C py
72 9.924297 3 C s 43 -9.024262 2 C s
132 -7.474721 5 C py 131 6.206300 5 C px
188 5.782790 7 C s 256 5.733493 11 H s
Vector 53 Occ=0.000000D+00 E= 2.811981D-01
MO Center= 4.4D-01, -5.0D-01, -2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.112486 7 C pz 46 7.473613 2 C pz
162 6.871454 6 C pz 133 -5.856640 5 C pz
75 -5.795496 3 C pz 104 5.258406 4 C pz
130 1.019944 5 C s 189 -0.903203 7 C px
220 0.906408 8 O pz 131 -0.892311 5 C px
Vector 54 Occ=0.000000D+00 E= 2.844864D-01
MO Center= 2.9D-01, 2.1D-02, -6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.858149 5 C s 72 -18.193741 3 C s
102 -9.156694 4 C px 188 -9.075997 7 C s
161 -8.758638 6 C py 159 8.691591 6 C s
131 -8.068987 5 C px 103 7.952817 4 C py
132 7.579872 5 C py 43 -7.517081 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055574D-01
MO Center= 6.1D-01, -2.7D-01, -7.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.152028 6 C s 43 62.327040 2 C s
72 36.189089 3 C s 130 -32.961207 5 C s
102 29.982603 4 C px 189 27.776757 7 C px
132 -25.061453 5 C py 73 16.111111 3 C px
190 -15.631477 7 C py 103 -14.898447 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154424D-01
MO Center= 1.2D+00, -6.6D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.807194 4 C s 188 -49.403863 7 C s
159 -45.263955 6 C s 132 -42.529982 5 C py
130 40.274113 5 C s 160 -37.525614 6 C px
43 -30.687154 2 C s 161 -27.433538 6 C py
73 -15.105664 3 C px 45 -13.723676 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267346D-01
MO Center= 1.1D-01, 1.9D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.035789 4 C s 130 -44.192053 5 C s
188 39.328852 7 C s 43 -26.226051 2 C s
159 -25.818085 6 C s 103 -14.977593 4 C py
72 12.089787 3 C s 132 -9.651091 5 C py
131 9.547405 5 C px 189 8.332143 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385145D-01
MO Center= 1.5D-01, 3.2D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.155640 7 C s 72 -50.238093 3 C s
160 35.132886 6 C px 159 -30.126087 6 C s
132 29.711237 5 C py 102 -28.283553 4 C px
189 27.185670 7 C px 101 18.777341 4 C s
73 -16.945764 3 C px 161 13.193217 6 C py
Vector 59 Occ=0.000000D+00 E= 3.458011D-01
MO Center= 1.0D-01, 4.2D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.206377 5 C s 43 43.108036 2 C s
159 -32.839789 6 C s 72 -29.730526 3 C s
188 -27.869260 7 C s 73 -21.511803 3 C px
44 19.663357 2 C px 45 -17.351206 2 C py
131 -11.625968 5 C px 103 11.408649 4 C py
Vector 60 Occ=0.000000D+00 E= 3.498028D-01
MO Center= 4.7D-01, -1.1D-02, -6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.322040 5 C pz 104 2.173672 4 C pz
162 1.895128 6 C pz 75 -1.780932 3 C pz
46 0.845430 2 C pz 191 -0.699275 7 C pz
158 -0.694020 6 C pz 187 0.670254 7 C pz
129 0.650911 5 C pz 71 0.621344 3 C pz
Vector 61 Occ=0.000000D+00 E= 3.626215D-01
MO Center= -4.1D-01, 8.6D-01, 5.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.574293 7 C s 43 50.430549 2 C s
101 -38.803861 4 C s 72 21.544620 3 C s
130 18.684370 5 C s 102 17.501461 4 C px
73 15.136456 3 C px 44 14.306626 2 C px
159 -13.065522 6 C s 132 -11.297472 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811309D-01
MO Center= -1.7D+00, -1.3D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.724387 2 C pz 17 -2.194034 1 O pz
75 -1.725903 3 C pz 191 -1.212054 7 C pz
72 0.566685 3 C s 188 -0.564972 7 C s
13 0.561074 1 O pz 101 -0.563100 4 C s
220 -0.558236 8 O pz 133 -0.464917 5 C pz
Vector 63 Occ=0.000000D+00 E= 3.947331D-01
MO Center= -8.6D-02, 5.3D-01, -9.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.714100 7 C s 72 34.949580 3 C s
73 21.930101 3 C px 102 18.927048 4 C px
132 -17.884952 5 C py 160 -17.076070 6 C px
101 -15.725278 4 C s 43 14.180257 2 C s
161 -9.835894 6 C py 189 -8.460841 7 C px
Vector 64 Occ=0.000000D+00 E= 4.129913D-01
MO Center= 3.5D-01, 1.1D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.996313 7 C s 72 -28.543283 3 C s
43 -25.774124 2 C s 132 25.397775 5 C py
102 -22.793416 4 C px 159 20.091245 6 C s
160 18.998980 6 C px 130 -14.005675 5 C s
74 -11.136209 3 C py 44 -6.414512 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160562D-01
MO Center= 9.7D-01, 1.1D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.787657 4 C s 102 -13.503666 4 C px
159 -13.325938 6 C s 73 -12.696799 3 C px
43 -11.973702 2 C s 131 10.876840 5 C px
72 -10.524942 3 C s 130 9.932635 5 C s
188 9.124897 7 C s 256 8.388712 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225316D-01
MO Center= -3.0D-01, 1.4D+00, 5.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.840311 5 C s 103 20.230354 4 C py
188 -18.707148 7 C s 74 -16.845529 3 C py
72 -14.924344 3 C s 159 14.107238 6 C s
189 -10.806878 7 C px 256 -9.190915 11 H s
160 -9.089963 6 C px 43 -8.415242 2 C s
Vector 67 Occ=0.000000D+00 E= 4.356958D-01
MO Center= 6.5D-01, 2.3D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.621067 5 C s 43 25.974613 2 C s
72 -24.078763 3 C s 159 -21.481860 6 C s
73 -16.957277 3 C px 131 -15.642805 5 C px
45 -12.032945 2 C py 188 -11.853598 7 C s
102 -9.240573 4 C px 44 9.021697 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440389D-01
MO Center= 9.7D-01, -4.4D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.421217 5 C s 188 -13.903231 7 C s
43 12.586525 2 C s 159 -11.794013 6 C s
161 -11.722852 6 C py 131 -11.420945 5 C px
276 -8.166950 13 H s 45 -6.315577 2 C py
44 6.057612 2 C px 266 5.778930 12 H s
Vector 69 Occ=0.000000D+00 E= 4.543215D-01
MO Center= -1.4D-01, -1.6D+00, -2.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.750809 5 C s 72 -20.417484 3 C s
43 17.813745 2 C s 101 -15.900657 4 C s
132 13.189753 5 C py 102 -11.724502 4 C px
188 -11.395507 7 C s 44 10.350380 2 C px
131 -9.964128 5 C px 160 9.890261 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813493D-01
MO Center= -1.7D+00, -3.2D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.107304 1 O s 130 -6.476142 5 C s
43 -5.070853 2 C s 235 -4.738979 9 H s
72 3.530718 3 C s 132 -3.380601 5 C py
102 3.272468 4 C px 103 -3.115540 4 C py
190 -2.650972 7 C py 217 2.611551 8 O s
Vector 71 Occ=0.000000D+00 E= 4.815156D-01
MO Center= -1.0D+00, -1.7D+00, 7.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.115709 7 C pz 46 -6.252481 2 C pz
162 -3.325632 6 C pz 220 -3.003238 8 O pz
75 2.926556 3 C pz 133 1.795993 5 C pz
17 1.691014 1 O pz 104 -1.668680 4 C pz
216 0.685255 8 O pz 189 0.573239 7 C px
Vector 72 Occ=0.000000D+00 E= 4.910724D-01
MO Center= -1.3D+00, -5.4D-01, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.170900 2 C s 101 -28.623773 4 C s
160 25.552555 6 C px 132 20.075581 5 C py
189 17.727957 7 C px 188 16.341321 7 C s
72 -16.241867 3 C s 190 -12.838273 7 C py
159 -10.935937 6 C s 14 -9.121031 1 O s
Vector 73 Occ=0.000000D+00 E= 4.971050D-01
MO Center= 3.5D-04, -9.1D-01, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.991974 4 C s 159 -39.661937 6 C s
103 -18.325344 4 C py 130 -15.911390 5 C s
188 14.209706 7 C s 189 14.208875 7 C px
45 -13.456263 2 C py 132 -13.183425 5 C py
161 -9.080312 6 C py 43 -7.821070 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061242D-01
MO Center= 4.7D-01, 1.9D-01, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.212965 2 C s 101 -27.909310 4 C s
188 -24.545904 7 C s 130 22.817873 5 C s
131 -13.287066 5 C px 103 9.623188 4 C py
190 -6.808158 7 C py 102 6.421838 4 C px
44 6.272098 2 C px 266 5.589228 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236196D-01
MO Center= 2.1D-02, -7.6D-03, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.726495 5 C s 188 -13.665777 7 C s
161 -13.304940 6 C py 189 -9.776227 7 C px
44 9.563267 2 C px 73 -7.844678 3 C px
101 6.505309 4 C s 45 -5.382556 2 C py
190 5.082548 7 C py 276 -4.857949 13 H s
Vector 76 Occ=0.000000D+00 E= 5.451153D-01
MO Center= 2.8D-01, -2.2D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.945872 7 C s 159 -20.055924 6 C s
101 19.693384 4 C s 189 12.755467 7 C px
73 -10.021985 3 C px 72 -9.778284 3 C s
45 -7.877194 2 C py 160 7.675679 6 C px
217 -5.509471 8 O s 102 -4.985576 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595528D-01
MO Center= 3.9D-01, 2.0D-01, -5.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.029029 7 C s 43 -30.258265 2 C s
130 -29.627452 5 C s 159 13.694357 6 C s
101 11.270305 4 C s 132 10.939238 5 C py
161 10.850286 6 C py 44 -9.973776 2 C px
72 -9.547534 3 C s 102 -9.288668 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703576D-01
MO Center= -1.8D-01, -7.6D-01, -1.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.108817 2 C s 159 -34.486396 6 C s
188 -14.682460 7 C s 189 14.145886 7 C px
190 -10.205801 7 C py 130 9.009932 5 C s
45 -7.431312 2 C py 132 -6.581737 5 C py
102 5.966844 4 C px 126 5.646089 5 C s
Vector 79 Occ=0.000000D+00 E= 5.959332D-01
MO Center= -2.1D-01, -2.4D-01, -7.8D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.103903 3 C s 14 -5.932668 1 O s
131 4.827780 5 C px 217 4.802431 8 O s
103 -4.416369 4 C py 39 4.279218 2 C s
74 4.289739 3 C py 43 4.155057 2 C s
44 -4.159460 2 C px 73 3.271249 3 C px
Vector 80 Occ=0.000000D+00 E= 6.008030D-01
MO Center= 6.2D-01, 2.4D-01, -7.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.117359 4 C s 43 -12.691199 2 C s
155 7.630947 6 C s 188 7.568404 7 C s
130 -7.376580 5 C s 68 -6.003731 3 C s
184 6.030093 7 C s 159 -5.345136 6 C s
217 -4.952830 8 O s 72 3.788839 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141966D-01
MO Center= 3.4D-01, 3.0D-01, -4.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.368407 2 C s 72 -8.465496 3 C s
189 7.890920 7 C px 14 -7.773445 1 O s
184 7.785287 7 C s 68 7.383462 3 C s
159 -6.485642 6 C s 160 6.193261 6 C px
39 6.045087 2 C s 130 5.832664 5 C s
Vector 82 Occ=0.000000D+00 E= 6.343036D-01
MO Center= 8.1D-01, 6.8D-01, -8.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.498537 2 C s 159 -7.667582 6 C s
160 7.021331 6 C px 101 -6.650182 4 C s
130 -5.661087 5 C s 189 5.460540 7 C px
131 -4.746931 5 C px 72 4.575786 3 C s
190 -4.278718 7 C py 74 4.088637 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418568D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.919467 2 C pz 75 -0.676006 3 C pz
142 0.493923 5 C dxz 115 0.455344 4 C dyz
17 -0.387268 1 O pz 55 -0.368262 2 C dxz
173 -0.360813 6 C dyz 159 -0.353630 6 C s
100 0.326852 4 C pz 188 0.321052 7 C s
Vector 84 Occ=0.000000D+00 E= 6.553429D-01
MO Center= -5.4D-02, 6.4D-01, -1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.394127 3 C s 159 14.401752 6 C s
101 -14.144036 4 C s 188 -13.333198 7 C s
73 8.284655 3 C px 102 7.724926 4 C px
160 -7.623534 6 C px 97 7.276292 4 C s
189 -7.094851 7 C px 68 -6.657579 3 C s
Vector 85 Occ=0.000000D+00 E= 6.751071D-01
MO Center= 3.0D-01, 5.8D-01, -4.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.480748 6 C s 101 -11.357181 4 C s
126 11.002950 5 C s 97 -9.584898 4 C s
73 8.329911 3 C px 68 7.475309 3 C s
155 -6.596144 6 C s 103 5.806536 4 C py
130 -5.186482 5 C s 72 4.917900 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805567D-01
MO Center= 7.9D-02, 1.0D+00, -2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.909857 3 C pz 75 -0.648049 3 C pz
67 -0.585112 3 C pz 42 0.574400 2 C pz
100 0.531907 4 C pz 38 -0.405367 2 C pz
96 -0.400958 4 C pz 191 -0.318195 7 C pz
183 -0.243491 7 C pz 162 0.237342 6 C pz
Vector 87 Occ=0.000000D+00 E= 6.955527D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.199024 3 C pz 46 -1.080941 2 C pz
129 1.046581 5 C pz 191 0.892922 7 C pz
162 -0.696993 6 C pz 71 -0.683204 3 C pz
158 0.632518 6 C pz 43 -0.613787 2 C s
125 -0.574817 5 C pz 154 -0.431959 6 C pz
Vector 88 Occ=0.000000D+00 E= 6.977269D-01
MO Center= -2.4D-01, 2.2D-01, -2.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.479100 2 C s 159 -17.132654 6 C s
101 -14.655397 4 C s 189 13.031705 7 C px
130 -11.613031 5 C s 160 10.241554 6 C px
190 -8.355730 7 C py 73 8.073461 3 C px
161 7.708334 6 C py 126 -7.625652 5 C s
Vector 89 Occ=0.000000D+00 E= 7.224018D-01
MO Center= 6.7D-01, 2.1D-01, -7.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.232072 4 C pz 162 0.917174 6 C pz
104 -0.797652 4 C pz 158 -0.725735 6 C pz
191 -0.608491 7 C pz 42 -0.592125 2 C pz
187 -0.554025 7 C pz 96 -0.525487 4 C pz
46 0.507796 2 C pz 101 -0.368869 4 C s
Vector 90 Occ=0.000000D+00 E= 7.305138D-01
MO Center= 1.4D-01, 8.0D-01, -3.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.595029 3 C s 132 -17.139469 5 C py
102 14.402439 4 C px 188 -14.200369 7 C s
159 -13.269306 6 C s 160 -11.006983 6 C px
130 -8.840063 5 C s 103 -8.300771 4 C py
101 7.464823 4 C s 74 7.204871 3 C py
Vector 91 Occ=0.000000D+00 E= 7.336949D-01
MO Center= 2.3D-01, 3.7D-01, -4.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.935644 6 C s 101 -16.208997 4 C s
130 -15.786485 5 C s 43 -15.132828 2 C s
72 13.977804 3 C s 45 11.356539 2 C py
73 11.102652 3 C px 68 -10.891703 3 C s
155 -10.388716 6 C s 189 -9.202386 7 C px
Vector 92 Occ=0.000000D+00 E= 7.532569D-01
MO Center= 4.6D-01, 3.5D-01, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.971047 7 C s 130 -30.946654 5 C s
43 -27.503886 2 C s 101 24.255058 4 C s
39 12.988220 2 C s 44 -10.974197 2 C px
103 -9.460173 4 C py 131 8.835200 5 C px
126 8.460336 5 C s 189 7.547009 7 C px
Vector 93 Occ=0.000000D+00 E= 7.593920D-01
MO Center= -6.2D-01, 3.3D-01, 3.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.451332 7 C s 75 -1.394820 3 C pz
46 1.361303 2 C pz 104 1.144533 4 C pz
130 -1.095796 5 C s 187 -0.798480 7 C pz
43 -0.793900 2 C s 101 0.766123 4 C s
71 0.655668 3 C pz 100 -0.620155 4 C pz
Vector 94 Occ=0.000000D+00 E= 7.733419D-01
MO Center= 2.2D-01, 3.4D-01, -4.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.442257 2 C pz 158 -1.226285 6 C pz
162 1.176841 6 C pz 71 -1.132902 3 C pz
133 -0.878542 5 C pz 75 0.685526 3 C pz
129 0.638805 5 C pz 188 0.615074 7 C s
191 -0.546065 7 C pz 57 0.520989 2 C dyz
Vector 95 Occ=0.000000D+00 E= 7.771125D-01
MO Center= 1.1D+00, 4.2D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.220800 5 C pz 104 2.096531 4 C pz
129 1.629149 5 C pz 162 1.636212 6 C pz
75 -1.549174 3 C pz 100 -1.466969 4 C pz
71 0.964836 3 C pz 46 0.889550 2 C pz
158 -0.873689 6 C pz 191 -0.815983 7 C pz
Vector 96 Occ=0.000000D+00 E= 7.836129D-01
MO Center= 1.2D+00, 2.9D-01, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.522843 5 C s 188 -20.462708 7 C s
159 14.654607 6 C s 97 12.850225 4 C s
189 -10.109871 7 C px 101 -9.825033 4 C s
160 -9.436609 6 C px 126 -8.331731 5 C s
103 7.341527 4 C py 39 6.118066 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006773D-01
MO Center= 7.5D-01, 1.0D+00, -9.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.540388 2 C s 188 -29.225742 7 C s
130 24.522199 5 C s 101 -21.506803 4 C s
97 14.282493 4 C s 131 -13.275213 5 C px
126 -11.239841 5 C s 74 10.191654 3 C py
39 -9.980220 2 C s 159 -9.436285 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063584D-01
MO Center= 1.0D+00, 9.8D-01, -1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.224268 2 C s 102 12.328312 4 C px
72 11.350217 3 C s 188 -11.002198 7 C s
132 -10.415069 5 C py 126 8.519758 5 C s
160 -7.416403 6 C px 255 -6.451477 11 H s
43 6.260185 2 C s 103 6.172614 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159237D-01
MO Center= 1.2D+00, 5.7D-01, -2.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.610013 6 C s 72 24.501422 3 C s
130 -24.106845 5 C s 73 17.738082 3 C px
43 -15.468186 2 C s 131 14.130072 5 C px
101 -13.382742 4 C s 160 -12.621215 6 C px
45 12.109872 2 C py 155 -12.028289 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161788D-01
MO Center= 2.4D-01, -1.3D-01, 2.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.877788 6 C s 72 4.309804 3 C s
130 -3.790566 5 C s 73 2.910846 3 C px
101 -2.569901 4 C s 43 -2.293324 2 C s
155 -2.174416 6 C s 131 2.161383 5 C px
160 -2.166230 6 C px 102 2.133483 4 C px
Vector 101 Occ=0.000000D+00 E= 8.264608D-01
MO Center= 9.5D-01, 1.5D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.454798 2 C s 159 -16.043957 6 C s
160 15.067731 6 C px 101 -11.288551 4 C s
68 -10.670893 3 C s 184 -8.259898 7 C s
39 8.197713 2 C s 189 8.055692 7 C px
132 7.627455 5 C py 44 7.113741 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323800D-01
MO Center= 1.7D-01, -4.4D-01, -2.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.200280 7 C s 101 12.095522 4 C s
159 -8.842367 6 C s 126 7.676945 5 C s
39 -7.012152 2 C s 188 6.770157 7 C s
130 -6.585684 5 C s 103 -6.350051 4 C py
217 -5.795488 8 O s 161 -5.390812 6 C py
Vector 103 Occ=0.000000D+00 E= 8.586102D-01
MO Center= 6.8D-01, 3.4D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.815901 6 C pz 42 0.752826 2 C pz
187 -0.751619 7 C pz 71 -0.741336 3 C pz
46 0.527052 2 C pz 242 0.481790 9 H pz
173 0.465800 6 C dyz 262 0.459800 11 H pz
17 -0.429710 1 O pz 202 0.398280 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747719D-01
MO Center= 7.8D-01, 8.2D-01, -9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.983815 3 C pz 187 0.711807 7 C pz
42 -0.693250 2 C pz 75 -0.608065 3 C pz
129 -0.601959 5 C pz 272 0.602789 12 H pz
84 0.469465 3 C dxz 46 0.446185 2 C pz
252 -0.369308 10 H pz 100 -0.366177 4 C pz
Vector 105 Occ=0.000000D+00 E= 8.794092D-01
MO Center= 4.9D-01, 1.7D-02, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.469862 7 C s 72 -11.976043 3 C s
130 -11.279975 5 C s 43 -10.602070 2 C s
132 10.246555 5 C py 68 9.358234 3 C s
102 -8.836856 4 C px 160 8.312527 6 C px
101 7.263451 4 C s 184 -6.988815 7 C s
Vector 106 Occ=0.000000D+00 E= 9.042153D-01
MO Center= -1.0D-01, -1.5D-01, -7.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.099925 7 C s 155 12.619744 6 C s
39 -9.248455 2 C s 72 7.951539 3 C s
132 -7.159694 5 C py 160 -6.025176 6 C px
68 5.664558 3 C s 189 -5.547055 7 C px
130 5.479501 5 C s 102 5.249668 4 C px
Vector 107 Occ=0.000000D+00 E= 9.167397D-01
MO Center= -3.5D-01, 5.5D-01, 4.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.905244 6 C pz 187 -0.879818 7 C pz
242 -0.748955 9 H pz 100 -0.682311 4 C pz
46 -0.663225 2 C pz 55 0.506791 2 C dxz
262 0.490649 11 H pz 200 0.479755 7 C dxz
191 0.423484 7 C pz 162 -0.399817 6 C pz
Vector 108 Occ=0.000000D+00 E= 9.367809D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.215963 4 C s 155 10.051884 6 C s
159 -9.768465 6 C s 126 -9.525148 5 C s
39 8.673723 2 C s 72 8.557369 3 C s
68 -8.313376 3 C s 103 -8.274225 4 C py
132 -7.279775 5 C py 184 -7.166995 7 C s
Vector 109 Occ=0.000000D+00 E= 9.510510D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.547552 2 C s 72 -8.877018 3 C s
184 -8.622180 7 C s 159 8.570328 6 C s
101 -8.378209 4 C s 68 -7.651570 3 C s
132 7.481717 5 C py 41 7.390346 2 C py
97 7.337657 4 C s 128 -6.935709 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602879D-01
MO Center= 2.1D-01, 3.7D-02, -3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.711405 2 C dxz 202 0.652780 7 C dyz
282 0.608997 13 H pz 252 0.547101 10 H pz
113 0.454205 4 C dxz 144 0.409595 5 C dyz
101 0.337595 4 C s 57 -0.318092 2 C dyz
158 -0.317945 6 C pz 173 0.291569 6 C dyz
Vector 111 Occ=0.000000D+00 E= 9.879006D-01
MO Center= 1.4D-01, 1.5D-01, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.435356 4 C s 43 -7.583486 2 C s
68 4.467437 3 C s 159 -4.389940 6 C s
41 -3.967141 2 C py 184 -3.940583 7 C s
132 -3.370181 5 C py 161 -3.327449 6 C py
103 -3.125523 4 C py 155 3.015210 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010236D+00
MO Center= 3.9D-02, 3.1D-01, -2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.230289 4 C s 159 -16.091452 6 C s
184 10.312129 7 C s 39 10.213397 2 C s
73 -9.807482 3 C px 130 9.667718 5 C s
72 -9.050186 3 C s 45 -7.102091 2 C py
161 -6.207988 6 C py 102 -5.642796 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042203D+00
MO Center= 2.2D-01, 3.6D-01, -4.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.534728 2 C pz 71 -1.477955 3 C pz
187 -1.484998 7 C pz 158 1.128191 6 C pz
100 0.905372 4 C pz 86 0.850640 3 C dyz
129 -0.807883 5 C pz 171 -0.768108 6 C dxz
113 -0.488917 4 C dxz 144 0.486047 5 C dyz
Vector 114 Occ=0.000000D+00 E= 1.067651D+00
MO Center= -3.9D-01, 5.4D-01, 1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.776369 2 C s 39 8.262454 2 C s
189 8.143375 7 C px 188 7.394569 7 C s
160 6.769687 6 C px 159 -6.533595 6 C s
101 -6.304954 4 C s 41 -6.131023 2 C py
69 -5.878919 3 C px 14 -5.563444 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095318D+00
MO Center= -1.2D-01, -4.9D-01, -8.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.049081 5 C s 185 12.952939 7 C px
41 -12.582879 2 C py 188 -12.582111 7 C s
43 10.754272 2 C s 159 -9.470998 6 C s
68 8.434022 3 C s 155 -7.218046 6 C s
39 6.082859 2 C s 184 -5.666633 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111471D+00
MO Center= 7.0D-02, 1.6D-01, -2.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.326260 4 C s 43 -8.291569 2 C s
186 -7.169904 7 C py 130 -6.882982 5 C s
188 6.102700 7 C s 217 -5.975359 8 O s
157 4.648027 6 C py 99 4.501541 4 C py
155 3.611040 6 C s 103 -3.353737 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125491D+00
MO Center= -2.8D-02, 2.2D-01, -1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.869703 2 C s 101 -10.715174 4 C s
68 9.921249 3 C s 40 -9.257503 2 C px
14 -8.746480 1 O s 130 7.988756 5 C s
103 5.470799 4 C py 70 -5.412941 3 C py
157 5.352792 6 C py 72 -5.210995 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151403D+00
MO Center= 9.8D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.035700 4 C dxz 158 1.029470 6 C pz
142 0.944301 5 C dxz 71 0.903705 3 C pz
144 0.751179 5 C dyz 252 -0.743107 10 H pz
262 -0.622046 11 H pz 282 -0.583139 13 H pz
202 0.545072 7 C dyz 115 0.537220 4 C dyz
Vector 119 Occ=0.000000D+00 E= 1.164949D+00
MO Center= 1.9D-01, 2.4D-01, -3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.839905 4 C s 39 8.033065 2 C s
97 -7.339933 4 C s 186 -7.138226 7 C py
159 -5.539185 6 C s 184 -5.480407 7 C s
41 -4.708647 2 C py 188 4.577457 7 C s
40 3.969414 2 C px 43 -3.833295 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184414D+00
MO Center= 1.1D+00, 6.2D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.765818 5 C pz 158 -1.496824 6 C pz
200 1.167632 7 C dxz 272 -0.993413 12 H pz
55 0.927728 2 C dxz 100 -0.884197 4 C pz
115 0.707244 4 C dyz 42 0.696308 2 C pz
86 0.689092 3 C dyz 84 0.685095 3 C dxz
Vector 121 Occ=0.000000D+00 E= 1.202198D+00
MO Center= 8.5D-01, 1.1D+00, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.194042 4 C pz 71 -1.736880 3 C pz
129 -1.468009 5 C pz 171 0.985810 6 C dxz
262 -0.908767 11 H pz 144 -0.816283 5 C dyz
57 0.784234 2 C dyz 104 -0.762298 4 C pz
42 0.724022 2 C pz 75 0.696563 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226327D+00
MO Center= -4.3D-01, 2.1D-01, 1.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.477934 7 C s 184 8.411694 7 C s
130 -7.860889 5 C s 14 -6.593583 1 O s
44 -5.941240 2 C px 126 5.928263 5 C s
186 5.253741 7 C py 189 5.190392 7 C px
10 4.877214 1 O s 72 -4.887319 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241397D+00
MO Center= -1.7D+00, -3.0D-01, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.779516 4 C s 155 10.372628 6 C s
43 -9.997602 2 C s 72 -9.856594 3 C s
126 -7.966960 5 C s 188 7.840042 7 C s
68 -7.556549 3 C s 159 7.382178 6 C s
14 7.018936 1 O s 132 6.227453 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245308D+00
MO Center= 2.0D-01, -5.5D-02, -4.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.291299 2 C pz 187 -1.131689 7 C pz
57 -1.096710 2 C dyz 202 -1.057948 7 C dyz
158 1.026621 6 C pz 282 -0.948288 13 H pz
97 0.924288 4 C s 191 -0.884117 7 C pz
173 -0.806116 6 C dyz 115 -0.795798 4 C dyz
Vector 125 Occ=0.000000D+00 E= 1.268767D+00
MO Center= 1.0D+00, 5.0D-01, -1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.811631 3 C s 97 -8.801308 4 C s
43 7.786626 2 C s 130 7.157718 5 C s
188 -5.673129 7 C s 186 -4.391056 7 C py
184 -4.048171 7 C s 98 3.996616 4 C px
41 -3.937923 2 C py 128 3.904812 5 C py
Vector 126 Occ=0.000000D+00 E= 1.272949D+00
MO Center= -1.8D+00, -1.1D-02, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.005491 1 O pz 46 1.567698 2 C pz
155 1.553901 6 C s 184 -1.358522 7 C s
126 -1.345184 5 C s 39 1.332892 2 C s
17 -1.250415 1 O pz 68 -1.054815 3 C s
97 1.058656 4 C s 42 -0.829927 2 C pz
Vector 127 Occ=0.000000D+00 E= 1.279130D+00
MO Center= -1.1D-01, -8.4D-01, -1.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.034419 3 C s 126 29.197865 5 C s
155 -29.167549 6 C s 97 -28.862785 4 C s
39 -28.368999 2 C s 184 22.363313 7 C s
40 -13.785862 2 C px 127 -13.830132 5 C px
70 -12.632368 3 C py 99 12.255095 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295320D+00
MO Center= -7.3D-02, -7.4D-02, -1.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.711877 7 C s 39 14.508833 2 C s
188 12.576284 7 C s 43 -12.494850 2 C s
155 11.298775 6 C s 101 10.580024 4 C s
130 -10.288910 5 C s 97 10.090208 4 C s
126 -9.537459 5 C s 68 -9.124772 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310549D+00
MO Center= 5.2D-01, 1.7D-01, -6.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.494888 5 C s 184 21.337933 7 C s
97 -20.288197 4 C s 155 -20.354617 6 C s
68 16.870017 3 C s 39 -16.489793 2 C s
99 10.437206 4 C py 127 -10.319425 5 C px
157 -10.168574 6 C py 101 -8.101680 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346727D+00
MO Center= -6.2D-01, 3.6D-01, 3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.241058 3 C s 188 10.649639 7 C s
39 -8.093408 2 C s 160 6.834571 6 C px
97 -6.775392 4 C s 132 6.449327 5 C py
72 -6.218652 3 C s 155 -6.089939 6 C s
70 -5.877190 3 C py 10 5.721752 1 O s
Vector 131 Occ=0.000000D+00 E= 1.349890D+00
MO Center= -3.8D-01, 4.8D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.322655 3 C s 155 -9.642763 6 C s
40 -6.947978 2 C px 184 5.850826 7 C s
70 -5.523412 3 C py 185 5.142726 7 C px
44 -4.508713 2 C px 10 -4.448274 1 O s
64 -4.436997 3 C s 14 -4.319962 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357021D+00
MO Center= -7.6D-01, -1.7D+00, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.073852 7 C pz 46 -2.423447 2 C pz
216 2.096735 8 O pz 220 -1.826897 8 O pz
162 -1.385757 6 C pz 202 1.200897 7 C dyz
75 1.051013 3 C pz 55 -0.958487 2 C dxz
17 0.808301 1 O pz 200 0.783525 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378656D+00
MO Center= 7.3D-02, 4.7D-01, -2.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.041709 4 C s 184 -11.111402 7 C s
43 10.164110 2 C s 101 -8.717696 4 C s
10 7.441725 1 O s 39 -7.461937 2 C s
69 -6.376801 3 C px 40 5.637470 2 C px
155 -4.877305 6 C s 68 -4.284829 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385632D+00
MO Center= 5.2D-01, 2.3D-01, -7.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.290149 2 C s 126 16.344153 5 C s
159 -12.923366 6 C s 39 -9.140121 2 C s
160 4.827300 6 C px 189 4.698740 7 C px
99 4.406224 4 C py 127 -4.374224 5 C px
97 -4.152272 4 C s 130 -4.103782 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402952D+00
MO Center= 5.4D-01, 8.1D-02, -6.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.623052 4 C dxz 173 1.440422 6 C dyz
200 1.423554 7 C dxz 171 1.341405 6 C dxz
84 1.231892 3 C dxz 115 -0.927646 4 C dyz
71 0.797116 3 C pz 187 0.653569 7 C pz
129 -0.577763 5 C pz 86 0.528215 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415775D+00
MO Center= 2.2D-01, 1.7D-01, -4.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.898517 5 C dyz 57 1.784187 2 C dyz
84 1.691671 3 C dxz 158 0.844734 6 C pz
173 0.794766 6 C dyz 115 0.785739 4 C dyz
171 0.688455 6 C dxz 200 -0.670855 7 C dxz
42 0.619977 2 C pz 71 -0.533624 3 C pz
Vector 137 Occ=0.000000D+00 E= 1.427243D+00
MO Center= 2.9D-01, -1.0D-02, -3.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.761498 4 C s 130 8.547628 5 C s
159 -7.965423 6 C s 97 -7.072909 4 C s
126 -6.812679 5 C s 155 5.315295 6 C s
39 4.701642 2 C s 184 -4.434120 7 C s
40 4.397252 2 C px 73 -4.406862 3 C px
Vector 138 Occ=0.000000D+00 E= 1.435015D+00
MO Center= -5.6D-01, -1.6D+00, 3.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.169265 6 C s 43 22.455072 2 C s
189 12.578637 7 C px 160 6.087854 6 C px
190 -5.668881 7 C py 45 -5.576555 2 C py
39 -5.503618 2 C s 97 -5.068492 4 C s
126 3.494786 5 C s 72 -3.389723 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440924D+00
MO Center= 1.1D+00, -4.0D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.734458 2 C s 126 -15.778470 5 C s
155 13.970401 6 C s 97 12.853037 4 C s
72 -10.872242 3 C s 159 -10.620067 6 C s
130 9.337422 5 C s 68 -6.967121 3 C s
160 6.918664 6 C px 156 -6.849118 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455848D+00
MO Center= 2.7D-01, 1.0D-01, -4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.653239 5 C dxz 202 1.359963 7 C dyz
42 -1.299191 2 C pz 187 1.247588 7 C pz
191 -1.145480 7 C pz 55 -1.120852 2 C dxz
46 1.082148 2 C pz 57 1.018121 2 C dyz
86 -0.899742 3 C dyz 115 -0.843748 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478641D+00
MO Center= 7.7D-01, 7.9D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.915883 4 C s 68 -10.921976 3 C s
39 10.122162 2 C s 184 -8.947986 7 C s
43 6.206009 2 C s 40 6.080332 2 C px
186 -5.265337 7 C py 101 -4.603064 4 C s
69 -3.669307 3 C px 70 3.607442 3 C py
Vector 142 Occ=0.000000D+00 E= 1.498083D+00
MO Center= 9.3D-01, 3.6D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.950650 5 C s 68 17.568204 3 C s
188 17.022867 7 C s 155 -16.811731 6 C s
97 -16.393199 4 C s 98 13.249618 4 C px
72 -12.965685 3 C s 128 -12.450485 5 C py
43 -12.299695 2 C s 69 11.980635 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501134D+00
MO Center= 7.0D-01, 1.0D+00, -8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.187306 7 C s 97 -14.531191 4 C s
155 -9.905420 6 C s 69 9.834978 3 C px
41 9.278653 2 C py 43 -9.043338 2 C s
186 7.738220 7 C py 72 -5.932317 3 C s
98 5.761930 4 C px 126 5.779680 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511690D+00
MO Center= 6.9D-01, 4.1D-01, -8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.870570 3 C dyz 171 1.560039 6 C dxz
115 -1.337290 4 C dyz 173 -1.323615 6 C dyz
113 -1.156446 4 C dxz 84 -0.875244 3 C dxz
202 0.805623 7 C dyz 57 0.783026 2 C dyz
282 -0.756952 13 H pz 262 0.717576 11 H pz
Vector 145 Occ=0.000000D+00 E= 1.518785D+00
MO Center= 8.6D-01, -3.4D-01, -9.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.886357 7 C s 155 -15.212936 6 C s
126 14.706190 5 C s 39 -12.127284 2 C s
186 10.812645 7 C py 159 8.981980 6 C s
188 -8.081965 7 C s 68 -7.087632 3 C s
157 -6.810424 6 C py 41 6.569531 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538585D+00
MO Center= 8.8D-01, 5.5D-01, -9.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.031694 3 C s 97 -19.537288 4 C s
126 17.246549 5 C s 39 -12.650346 2 C s
99 10.367567 4 C py 40 -8.852290 2 C px
70 -8.732009 3 C py 213 6.528428 8 O s
101 6.151058 4 C s 128 6.176687 5 C py
Vector 147 Occ=0.000000D+00 E= 1.555343D+00
MO Center= 2.9D-01, 6.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.569634 2 C s 39 11.369454 2 C s
155 -11.363820 6 C s 159 -9.741158 6 C s
101 -5.889363 4 C s 74 5.719639 3 C py
185 5.482445 7 C px 131 -5.342777 5 C px
189 5.358406 7 C px 102 5.121101 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578904D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.213760 7 C s 39 13.932820 2 C s
68 -10.339433 3 C s 160 9.537076 6 C px
130 -7.979448 5 C s 72 -7.266933 3 C s
10 6.648195 1 O s 40 6.402380 2 C px
132 6.273046 5 C py 126 6.204795 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604439D+00
MO Center= -8.4D-01, 7.1D-01, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.261079 6 C s 186 -9.415341 7 C py
41 -8.504428 2 C py 130 -8.047552 5 C s
184 -7.512154 7 C s 72 6.685527 3 C s
73 6.602090 3 C px 97 -6.111780 4 C s
128 5.753771 5 C py 213 -5.758706 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611770D+00
MO Center= 8.1D-01, 2.1D-02, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.411604 2 C s 186 -12.351937 7 C py
40 11.756319 2 C px 68 -9.734878 3 C s
213 -8.891837 8 O s 184 -8.119297 7 C s
126 7.722718 5 C s 10 7.048136 1 O s
43 -6.724389 2 C s 188 -5.164899 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637792D+00
MO Center= 4.2D-01, 2.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.252648 2 C s 68 -17.324820 3 C s
184 -16.506329 7 C s 43 -10.740061 2 C s
97 10.096444 4 C s 130 -9.902776 5 C s
155 9.816513 6 C s 188 9.108177 7 C s
131 6.975728 5 C px 41 -5.771259 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647266D+00
MO Center= 3.8D-01, 6.7D-02, -5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.769502 5 C dyz 113 -2.234352 4 C dxz
84 -1.786789 3 C dxz 171 1.676161 6 C dxz
57 -1.626439 2 C dyz 86 -1.595090 3 C dyz
115 1.443287 4 C dyz 173 1.293418 6 C dyz
200 1.063832 7 C dxz 229 0.576076 8 O dxz
Vector 153 Occ=0.000000D+00 E= 1.651537D+00
MO Center= 1.1D-02, 3.9D-01, -2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.268451 2 C s 188 15.326563 7 C s
184 -15.002764 7 C s 155 14.212081 6 C s
185 -13.714477 7 C px 130 -13.023475 5 C s
156 -10.792665 6 C px 101 9.170760 4 C s
70 8.762308 3 C py 41 8.290980 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668147D+00
MO Center= 3.5D-01, 6.9D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.902602 6 C s 101 -12.460531 4 C s
155 -11.936817 6 C s 68 -10.825600 3 C s
97 10.706370 4 C s 72 9.986896 3 C s
73 8.685902 3 C px 184 7.243654 7 C s
45 7.018727 2 C py 102 6.600738 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700409D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.857254 5 C dxz 115 -2.402985 4 C dyz
173 2.040625 6 C dyz 86 1.482056 3 C dyz
113 -1.332093 4 C dxz 133 1.288795 5 C pz
104 -1.239964 4 C pz 162 -1.215461 6 C pz
84 -1.195654 3 C dxz 129 -1.193261 5 C pz
Vector 156 Occ=0.000000D+00 E= 1.714854D+00
MO Center= 9.3D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.764570 2 C s 130 18.692813 5 C s
188 -12.771628 7 C s 97 9.616421 4 C s
159 -8.985616 6 C s 155 8.768421 6 C s
131 -7.925461 5 C px 101 -7.720663 4 C s
126 -7.570743 5 C s 72 -6.522561 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734235D+00
MO Center= 2.2D-01, -1.7D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.090163 7 C s 155 29.710737 6 C s
68 -28.369825 3 C s 39 26.901783 2 C s
126 -26.065180 5 C s 97 21.652539 4 C s
185 -12.197136 7 C px 40 11.132022 2 C px
213 -10.653974 8 O s 101 -10.284550 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817491D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.776180 6 C s 72 6.038575 3 C s
160 -5.024926 6 C px 43 -4.983678 2 C s
73 4.734324 3 C px 45 4.329928 2 C py
131 4.330556 5 C px 130 -4.114712 5 C s
101 -3.390041 4 C s 126 3.309208 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848099D+00
MO Center= -8.4D-02, -1.8D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.311569 2 C s 184 -14.842477 7 C s
126 -10.836032 5 C s 68 -10.758290 3 C s
97 10.789462 4 C s 186 -10.417275 7 C py
188 -8.689162 7 C s 155 8.407779 6 C s
40 8.007252 2 C px 157 7.223263 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899839D+00
MO Center= -2.6D-02, -7.7D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.809919 2 C s 68 -10.904314 3 C s
155 9.629052 6 C s 184 -6.380641 7 C s
186 -6.058870 7 C py 126 -5.876223 5 C s
213 -5.816143 8 O s 101 5.629219 4 C s
40 5.532151 2 C px 97 5.398684 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939060D+00
MO Center= -1.3D+00, -6.8D-01, 9.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.397354 1 O dyz 200 -1.192324 7 C dxz
229 1.091257 8 O dxz 171 -1.001938 6 C dxz
242 -0.618372 9 H pz 144 -0.589276 5 C dyz
202 0.535163 7 C dyz 13 0.515855 1 O pz
42 -0.492801 2 C pz 231 -0.451644 8 O dyz
Vector 162 Occ=0.000000D+00 E= 1.945065D+00
MO Center= 4.4D-01, -4.4D-01, -5.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.395127 6 C s 155 -5.795495 6 C s
43 -4.497637 2 C s 68 4.410548 3 C s
126 3.842130 5 C s 39 -3.644708 2 C s
73 3.139640 3 C px 172 3.075717 6 C dyy
97 -2.640084 4 C s 157 -2.611590 6 C py
Vector 163 Occ=0.000000D+00 E= 2.030783D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.736369 7 C s 68 -4.773858 3 C s
132 3.913401 5 C py 160 3.901136 6 C px
72 -3.806075 3 C s 130 -3.813119 5 C s
56 3.685738 2 C dyy 97 3.433958 4 C s
82 -3.386400 3 C dxx 161 3.019537 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075948D+00
MO Center= -1.3D+00, -2.8D-01, 1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.731753 2 C dxz 26 1.678523 1 O dxz
231 1.025342 8 O dyz 84 -0.787493 3 C dxz
86 0.760499 3 C dyz 13 0.750647 1 O pz
200 0.557533 7 C dxz 113 -0.458276 4 C dxz
216 0.404706 8 O pz 171 0.360092 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.093422D+00
MO Center= 9.6D-01, 7.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.345565 6 C s 39 4.797019 2 C s
98 -4.751668 4 C px 186 -4.705441 7 C py
68 -4.600135 3 C s 128 4.617420 5 C py
184 -4.460499 7 C s 69 -4.309022 3 C px
141 4.128612 5 C dxy 112 -3.693342 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104347D+00
MO Center= -9.7D-01, -2.9D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.393774 2 C dyz 200 -1.942104 7 C dxz
171 -1.429575 6 C dxz 28 -1.390532 1 O dyz
84 1.382649 3 C dxz 144 -1.372576 5 C dyz
86 1.207961 3 C dyz 202 1.111201 7 C dyz
113 1.082247 4 C dxz 173 -0.905791 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151367D+00
MO Center= 9.7D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.090500 4 C s 68 -6.547265 3 C s
112 -5.805537 4 C dxy 83 -5.463350 3 C dxy
126 -4.153114 5 C s 141 -3.698356 5 C dxy
69 -3.548817 3 C px 39 3.086172 2 C s
159 -3.008605 6 C s 40 2.688942 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164754D+00
MO Center= 1.5D+00, 7.3D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.333209 5 C s 155 -8.647753 6 C s
97 -7.907146 4 C s 143 5.425797 5 C dyy
68 5.189709 3 C s 130 5.170721 5 C s
157 -5.046968 6 C py 39 -4.551401 2 C s
127 -4.344116 5 C px 99 4.175458 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257947D+00
MO Center= -1.5D-01, -3.9D-01, -5.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.973703 4 C s 43 -9.417438 2 C s
155 8.998802 6 C s 68 -8.607012 3 C s
40 7.646237 2 C px 126 -7.675847 5 C s
97 6.866595 4 C s 188 6.584366 7 C s
186 -5.626383 7 C py 39 5.309005 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366857D+00
MO Center= 3.0D-01, 5.5D-01, -6.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.829152 11 H s 114 -8.636777 4 C dyy
112 -7.520239 4 C dxy 244 -7.370291 10 H s
93 -7.071856 4 C s 97 6.750630 4 C s
83 -6.415804 3 C dxy 85 5.746632 3 C dyy
68 -5.248300 3 C s 64 5.087088 3 C s
Vector 171 Occ=0.000000D+00 E= 2.375060D+00
MO Center= -6.4D-01, -1.0D+00, 5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.554771 7 C dyz 55 -1.989591 2 C dxz
231 1.630537 8 O dyz 200 1.229058 7 C dxz
216 1.125958 8 O pz 26 -1.063718 1 O dxz
229 1.002990 8 O dxz 173 -0.896139 6 C dyz
254 -0.858557 11 H s 86 -0.824675 3 C dyz
Vector 172 Occ=0.000000D+00 E= 2.388662D+00
MO Center= -4.0D-01, 1.3D-01, 1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.807930 5 C dxx 264 -7.646536 12 H s
122 6.991734 5 C s 130 6.955683 5 C s
172 -5.981728 6 C dyy 126 -5.200031 5 C s
114 -5.107874 4 C dyy 274 5.023943 13 H s
151 -4.937856 6 C s 254 4.866578 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506754D+00
MO Center= -9.8D-01, 1.6D-01, 6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.199231 4 C s 140 9.660750 5 C dxx
10 9.558490 1 O s 43 9.168998 2 C s
264 -8.672226 12 H s 126 -7.906141 5 C s
97 7.571035 4 C s 155 7.231000 6 C s
234 -7.212826 9 H s 274 7.200987 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545515D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.315787 1 O s 130 4.082191 5 C s
126 3.765119 5 C s 72 -3.614548 3 C s
53 -3.298719 2 C dxx 11 3.247289 1 O px
39 -3.207563 2 C s 159 2.816169 6 C s
103 2.687245 4 C py 264 2.646969 12 H s
Vector 175 Occ=0.000000D+00 E= 2.634000D+00
MO Center= -7.8D-01, 4.4D-01, 4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.386707 3 C dxy 68 11.046940 3 C s
130 -10.590454 5 C s 97 -10.172399 4 C s
39 -10.035360 2 C s 126 9.843847 5 C s
244 9.771489 10 H s 112 9.046865 4 C dxy
254 -8.342229 11 H s 155 -8.088203 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701705D+00
MO Center= -5.9D-01, -8.8D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.109795 6 C dxy 10 -7.554598 1 O s
274 7.311273 13 H s 199 6.682387 7 C dxy
126 -6.124578 5 C s 264 -5.830260 12 H s
140 5.742118 5 C dxx 155 5.185262 6 C s
172 -4.100559 6 C dyy 188 3.910987 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797523D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628018 3 C pz 38 0.610002 2 C pz
125 0.600892 5 C pz 96 0.583219 4 C pz
63 -0.568687 3 C pz 183 0.565297 7 C pz
121 -0.553266 5 C pz 92 -0.536469 4 C pz
34 -0.531924 2 C pz 154 0.487361 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813640D+00
MO Center= -9.1D-01, -1.1D+00, 6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.596812 6 C s 43 7.492035 2 C s
188 -6.995003 7 C s 159 -5.723565 6 C s
199 5.147589 7 C dxy 213 -4.849918 8 O s
126 -4.770843 5 C s 68 -4.457159 3 C s
170 4.442862 6 C dxy 40 3.859979 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835668D+00
MO Center= -8.1D-01, -1.4D+00, 5.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.443566 8 O s 186 6.482895 7 C py
39 -5.314770 2 C s 10 -5.238810 1 O s
215 4.707811 8 O py 180 -4.364439 7 C s
201 -4.274253 7 C dyy 40 -4.201418 2 C px
185 3.918907 7 C px 72 3.624237 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946388D+00
MO Center= -1.5D+00, 8.7D-02, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.378723 6 C s 101 6.278222 4 C s
188 6.092230 7 C s 189 4.497707 7 C px
68 3.304606 3 C s 54 -3.023398 2 C dxy
44 -2.759561 2 C px 201 -2.731955 7 C dyy
130 -2.642757 5 C s 213 2.615697 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973850D+00
MO Center= 1.1D+00, 7.1D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.256120 5 C pz 67 -1.077891 3 C pz
121 -0.933560 5 C pz 63 0.795836 3 C pz
113 -0.558333 4 C dxz 154 0.413850 6 C pz
57 0.407180 2 C dyz 173 -0.369813 6 C dyz
200 -0.363956 7 C dxz 129 -0.352571 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990496D+00
MO Center= 1.1D+00, 7.8D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.346113 4 C pz 92 -0.989279 4 C pz
154 -0.913992 6 C pz 144 -0.708639 5 C dyz
150 0.676538 6 C pz 84 -0.543472 3 C dxz
38 -0.465294 2 C pz 130 0.367245 5 C s
100 -0.353069 4 C pz 34 0.335694 2 C pz
Vector 183 Occ=0.000000D+00 E= 2.991616D+00
MO Center= 1.3D+00, 9.6D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.039201 5 C s 254 3.241134 11 H s
264 3.022481 12 H s 213 -2.862980 8 O s
101 2.771041 4 C s 184 2.743345 7 C s
244 2.517011 10 H s 40 -2.350665 2 C px
10 -2.289122 1 O s 274 1.933029 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013970D+00
MO Center= 5.8D-02, 3.4D-06, -2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.259502 2 C pz 154 -0.976980 6 C pz
34 -0.895071 2 C pz 150 0.728548 6 C pz
67 -0.532555 3 C pz 200 0.447820 7 C dxz
84 0.440784 3 C dxz 183 0.419518 7 C pz
86 0.406658 3 C dyz 63 0.389178 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066547D+00
MO Center= -1.2D-01, -4.3D-01, -7.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.478226 7 C pz 179 -1.011449 7 C pz
231 -0.653281 8 O dyz 67 -0.647581 3 C pz
187 -0.643467 7 C pz 57 0.639330 2 C dyz
200 -0.596798 7 C dxz 38 -0.587840 2 C pz
125 -0.487342 5 C pz 42 0.475415 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135721D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.932108 2 C s 186 -3.901518 7 C py
264 3.721241 12 H s 184 -3.475058 7 C s
244 -3.318371 10 H s 127 -3.113628 5 C px
130 2.900814 5 C s 274 2.879257 13 H s
254 -2.833333 11 H s 40 2.633464 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163855D+00
MO Center= 2.6D-01, 2.3D-01, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.724123 2 C s 159 -6.766847 6 C s
189 4.298705 7 C px 160 3.573168 6 C px
155 2.907922 6 C s 190 -2.608412 7 C py
101 -2.274929 4 C s 186 -1.982944 7 C py
45 -1.884507 2 C py 274 1.862515 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201285D+00
MO Center= 1.1D+00, 5.2D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.896787 6 C s 68 5.672327 3 C s
70 -3.826498 3 C py 244 3.787806 10 H s
274 3.698750 13 H s 157 3.602368 6 C py
39 -3.140125 2 C s 127 2.929807 5 C px
126 -2.906282 5 C s 254 -2.715606 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254022D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.829466 5 C dyz 51 0.787194 2 C dyz
78 -0.687726 3 C dxz 107 0.676062 4 C dxz
165 -0.623589 6 C dxz 194 0.618262 7 C dxz
57 -0.517346 2 C dyz 80 -0.516668 3 C dyz
144 -0.468849 5 C dyz 109 -0.459431 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266746D+00
MO Center= 6.5D-01, 3.6D-01, -7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760284 5 C dxz 183 0.723942 7 C pz
109 0.652887 4 C dyz 167 -0.614600 6 C dyz
49 -0.607698 2 C dxz 80 0.573975 3 C dyz
84 0.495826 3 C dxz 107 0.467941 4 C dxz
142 -0.469703 5 C dxz 179 -0.465562 7 C pz
Vector 191 Occ=0.000000D+00 E= 3.298185D+00
MO Center= 6.6D-01, 3.5D-01, -7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928476 5 C pz 154 0.885586 6 C pz
67 -0.876928 3 C pz 38 0.872378 2 C pz
96 0.851046 4 C pz 115 -0.793983 4 C dyz
202 -0.760945 7 C dyz 173 0.743258 6 C dyz
55 0.708367 2 C dxz 142 0.707685 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328389D+00
MO Center= -4.2D-01, 5.2D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.991533 1 O s 43 5.557386 2 C s
159 -4.851683 6 C s 213 4.110667 8 O s
14 -3.022236 1 O s 68 -2.561981 3 C s
189 1.918000 7 C px 27 -1.756700 1 O dyy
45 -1.727813 2 C py 29 -1.645342 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408054D+00
MO Center= 4.8D-01, 2.5D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.420122 4 C s 10 2.372793 1 O s
159 -2.368300 6 C s 43 1.978565 2 C s
155 -1.657032 6 C s 184 -1.527533 7 C s
101 1.501767 4 C s 213 1.471475 8 O s
72 1.223874 3 C s 132 -1.116202 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424790D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.760359 8 O s 10 4.604399 1 O s
43 4.293375 2 C s 126 3.655394 5 C s
159 -2.549695 6 C s 157 -2.226038 6 C py
14 -2.182605 1 O s 186 2.121746 7 C py
39 -1.906593 2 C s 189 1.879191 7 C px
Vector 195 Occ=0.000000D+00 E= 3.479223D+00
MO Center= 7.0D-01, 2.2D-01, -7.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.990406 2 C s 68 -4.869038 3 C s
184 3.593833 7 C s 70 2.439550 3 C py
213 2.410314 8 O s 160 2.211113 6 C px
101 -2.140490 4 C s 97 2.024084 4 C s
131 -1.827371 5 C px 159 -1.752228 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482324D+00
MO Center= 8.1D-01, 4.8D-01, -9.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.919568 6 C dyz 213 -0.863861 8 O s
78 -0.800445 3 C dxz 184 -0.785916 7 C s
113 -0.728225 4 C dxz 136 -0.726746 5 C dxz
142 0.701977 5 C dxz 155 0.641025 6 C s
80 0.622626 3 C dyz 173 -0.595196 6 C dyz
Vector 197 Occ=0.000000D+00 E= 3.489823D+00
MO Center= -1.1D-01, -5.2D-01, -1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.705721 8 O s 155 11.225961 6 C s
39 9.404818 2 C s 68 -9.304203 3 C s
126 -8.764359 5 C s 188 -8.113060 7 C s
43 8.007351 2 C s 186 -7.060961 7 C py
184 -6.973257 7 C s 40 5.482323 2 C px
Vector 198 Occ=0.000000D+00 E= 3.491757D+00
MO Center= 6.9D-01, 5.4D-01, -7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.008219 8 O s 155 1.941818 6 C s
39 1.675819 2 C s 68 -1.581353 3 C s
126 -1.575598 5 C s 188 -1.406249 7 C s
43 1.373156 2 C s 186 -1.209332 7 C py
184 -1.139276 7 C s 40 0.894764 2 C px
Vector 199 Occ=0.000000D+00 E= 3.504183D+00
MO Center= 3.2D-01, 2.6D-01, -4.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.529663 1 O s 43 7.359991 2 C s
97 6.886217 4 C s 184 -6.548504 7 C s
68 -5.566079 3 C s 40 5.043503 2 C px
155 4.734719 6 C s 213 -4.746546 8 O s
159 -4.336050 6 C s 69 -3.572476 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535137D+00
MO Center= 3.4D-01, -1.5D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.958844 6 C dxz 196 -0.844199 7 C dyz
51 0.803759 2 C dyz 57 -0.797620 2 C dyz
171 -0.711846 6 C dxz 194 -0.615361 7 C dxz
202 0.612639 7 C dyz 187 -0.581842 7 C pz
80 -0.548886 3 C dyz 138 -0.520642 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562741D+00
MO Center= 6.4D-01, 6.6D-01, -7.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.414864 2 C s 213 -5.294522 8 O s
186 -4.555521 7 C py 40 4.511729 2 C px
43 4.243669 2 C s 184 -4.228716 7 C s
126 -4.131090 5 C s 10 3.813024 1 O s
70 3.379833 3 C py 68 -2.945868 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566880D+00
MO Center= 4.9D-01, 4.0D-01, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.723817 4 C s 39 5.336194 2 C s
97 4.595604 4 C s 126 -4.568647 5 C s
10 3.905648 1 O s 159 3.356760 6 C s
43 2.848502 2 C s 155 -2.569941 6 C s
14 -2.447378 1 O s 213 -2.364761 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575560D+00
MO Center= 2.6D-01, 1.0D-01, -3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.730382 3 C s 103 1.041848 4 C py
130 1.043912 5 C s 39 -0.914984 2 C s
194 -0.855594 7 C dxz 107 0.816708 4 C dxz
70 -0.781939 3 C py 101 -0.780357 4 C s
200 0.778057 7 C dxz 55 -0.768225 2 C dxz
Vector 204 Occ=0.000000D+00 E= 3.576182D+00
MO Center= 5.9D-01, 7.8D-01, -7.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.985471 3 C s 103 4.186452 4 C py
130 3.810135 5 C s 70 -3.242629 3 C py
39 -3.211429 2 C s 159 3.113189 6 C s
101 -2.999332 4 C s 184 -3.001328 7 C s
99 2.939313 4 C py 41 -2.794707 2 C py
Vector 205 Occ=0.000000D+00 E= 3.590166D+00
MO Center= 1.1D+00, -8.3D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.584899 2 C s 155 -5.608773 6 C s
159 -5.485150 6 C s 160 4.479793 6 C px
130 4.397368 5 C s 72 -4.107813 3 C s
126 3.924415 5 C s 131 -3.752600 5 C px
213 3.688240 8 O s 157 -3.650632 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675665D+00
MO Center= 4.9D-01, 2.9D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.607364 3 C s 213 -4.436943 8 O s
186 -4.239571 7 C py 40 4.014577 2 C px
68 -4.014246 3 C s 188 -3.644434 7 C s
132 -3.446007 5 C py 39 3.292855 2 C s
126 -2.833282 5 C s 102 2.811040 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682644D+00
MO Center= 6.4D-01, 1.6D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.507237 6 C s 43 -5.015845 2 C s
40 -2.947452 2 C px 130 -2.868938 5 C s
45 2.580943 2 C py 101 -2.532355 4 C s
127 2.313333 5 C px 189 -2.039937 7 C px
73 1.924686 3 C px 44 -1.855410 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710566D+00
MO Center= 2.1D-01, 3.4D-01, -3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.326271 7 C dyz 196 1.253352 7 C dyz
107 -0.950457 4 C dxz 113 0.948396 4 C dxz
57 -0.688005 2 C dyz 51 0.598457 2 C dyz
71 0.562659 3 C pz 100 -0.550756 4 C pz
115 0.526481 4 C dyz 78 -0.498513 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724901D+00
MO Center= 6.5D-01, -9.5D-02, -7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.305527 7 C dxz 194 1.197461 7 C dxz
171 -0.789860 6 C dxz 138 -0.779516 5 C dyz
115 0.725575 4 C dyz 109 -0.714831 4 C dyz
144 0.678433 5 C dyz 158 0.678912 6 C pz
165 0.661598 6 C dxz 86 -0.619753 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740150D+00
MO Center= 8.1D-01, 3.6D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.187428 2 C dxz 49 -0.985120 2 C dxz
142 -0.973335 5 C dxz 173 -0.944611 6 C dyz
167 0.849105 6 C dyz 136 0.844070 5 C dxz
129 0.839060 5 C pz 115 0.700683 4 C dyz
109 -0.651574 4 C dyz 84 -0.611124 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746108D+00
MO Center= -2.7D-01, -1.8D-01, 3.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.711415 7 C s 97 8.127619 4 C s
126 -5.866277 5 C s 101 -5.799788 4 C s
155 5.759208 6 C s 68 -5.099924 3 C s
274 4.462196 13 H s 72 4.381657 3 C s
130 -4.402933 5 C s 159 4.206784 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757795D+00
MO Center= 5.6D-01, 2.2D-01, -7.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.196861 2 C s 68 -3.609548 3 C s
97 3.411948 4 C s 184 -2.906042 7 C s
186 -2.394473 7 C py 264 -2.198713 12 H s
72 1.943943 3 C s 244 -1.925471 10 H s
10 -1.764912 1 O s 159 1.701208 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761946D+00
MO Center= 4.4D-01, 4.4D-01, -5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.962278 6 C dxz 165 0.911135 6 C dxz
57 -0.901961 2 C dyz 84 -0.900923 3 C dxz
51 0.881196 2 C dyz 78 0.873143 3 C dxz
138 0.843137 5 C dyz 144 -0.840817 5 C dyz
80 0.649050 3 C dyz 86 -0.631624 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807561D+00
MO Center= 4.6D-01, 4.8D-01, -6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.054718 5 C s 97 14.809584 4 C s
155 10.255733 6 C s 68 -8.734812 3 C s
184 -6.498676 7 C s 99 -6.284050 4 C py
127 6.182658 5 C px 39 5.751529 2 C s
157 4.552746 6 C py 69 -4.308573 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863887D+00
MO Center= 5.8D-01, -9.0D-02, -7.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.319480 6 C s 184 -6.157753 7 C s
185 -4.231055 7 C px 39 3.666652 2 C s
254 3.410142 11 H s 130 -3.225322 5 C s
156 -3.028180 6 C px 244 -2.943616 10 H s
114 -2.740133 4 C dyy 43 -2.463066 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867846D+00
MO Center= 5.5D-01, 3.0D-01, -6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.746392 2 C dxz 202 -1.686942 7 C dyz
142 1.657360 5 C dxz 115 -1.459506 4 C dyz
86 1.446676 3 C dyz 173 1.441945 6 C dyz
129 -1.039929 5 C pz 71 -1.033626 3 C pz
100 0.990081 4 C pz 158 0.985263 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884117D+00
MO Center= 7.6D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.161713 3 C s 39 -5.220314 2 C s
97 -4.710194 4 C s 130 4.403837 5 C s
188 -4.076541 7 C s 122 -3.329683 5 C s
98 3.276625 4 C px 156 3.012325 6 C px
41 -2.930610 2 C py 143 -2.637284 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898540D+00
MO Center= -1.6D-01, 6.3D-01, -7.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.272694 5 C dyz 113 -1.070004 4 C dxz
171 1.038889 6 C dxz 84 -0.960829 3 C dxz
200 0.890209 7 C dxz 138 -0.840092 5 C dyz
57 -0.713926 2 C dyz 107 0.702625 4 C dxz
239 0.680324 9 H pz 78 0.665651 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913881D+00
MO Center= 2.7D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.444248 2 C s 68 -10.309116 3 C s
126 -8.758246 5 C s 97 8.527269 4 C s
155 8.555993 6 C s 184 -8.369906 7 C s
70 5.575311 3 C py 40 5.439755 2 C px
127 4.775711 5 C px 264 -4.422938 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925067D+00
MO Center= 4.3D-01, 2.9D-01, -5.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.165536 7 C s 39 4.968293 2 C s
186 -4.360228 7 C py 72 -4.138474 3 C s
132 3.765342 5 C py 160 3.745993 6 C px
54 -3.366452 2 C dxy 112 -3.204088 4 C dxy
102 -2.989306 4 C px 40 2.864744 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968507D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685335 2 C dyz 239 0.988949 9 H pz
200 -0.909992 7 C dxz 51 -0.894969 2 C dyz
144 -0.784225 5 C dyz 84 0.766890 3 C dxz
171 -0.660908 6 C dxz 202 0.643237 7 C dyz
86 0.638726 3 C dyz 242 -0.574092 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026588D+00
MO Center= 6.0D-01, 3.4D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.511773 7 C s 39 16.919894 2 C s
68 -13.145970 3 C s 97 13.060585 4 C s
155 12.938481 6 C s 126 -11.968233 5 C s
112 8.460871 4 C dxy 186 -7.622109 7 C py
40 7.500850 2 C px 170 -6.969186 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059429D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.304088 7 C s 72 4.954670 3 C s
132 -4.317634 5 C py 159 -4.260954 6 C s
54 -3.824632 2 C dxy 102 3.431723 4 C px
141 -3.291106 5 C dxy 43 3.028051 2 C s
185 2.705129 7 C px 128 2.690694 5 C py
Vector 224 Occ=0.000000D+00 E= 4.097181D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.677199 10 H pz 269 0.614700 12 H pz
259 0.598360 11 H pz 252 -0.555105 10 H pz
80 -0.477706 3 C dyz 272 -0.470254 12 H pz
86 0.450496 3 C dyz 262 -0.449835 11 H pz
136 -0.426366 5 C dxz 109 -0.398065 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138412D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.816229 10 H pz 252 -0.728210 10 H pz
269 -0.710268 12 H pz 142 -0.701194 5 C dxz
136 0.683059 5 C dxz 272 0.626388 12 H pz
86 0.614059 3 C dyz 80 -0.576844 3 C dyz
78 0.429327 3 C dxz 84 -0.408510 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163396D+00
MO Center= 1.5D+00, 9.6D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857607 11 H pz 115 0.809032 4 C dyz
262 -0.796316 11 H pz 109 -0.717525 4 C dyz
279 -0.640966 13 H pz 167 -0.577767 6 C dyz
173 0.579414 6 C dyz 282 0.570367 13 H pz
86 -0.395121 3 C dyz 113 0.366805 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182053D+00
MO Center= -6.3D-01, 5.0D-01, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.494117 2 C s 68 6.512837 3 C s
130 6.154224 5 C s 155 -5.434168 6 C s
97 -4.952735 4 C s 126 4.763164 5 C s
39 -4.013149 2 C s 188 -3.668438 7 C s
101 -3.543475 4 C s 159 -3.161051 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189651D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.826939 13 H pz 282 -0.759239 13 H pz
142 -0.663253 5 C dxz 269 -0.648001 12 H pz
272 0.639480 12 H pz 173 -0.590629 6 C dyz
158 0.536077 6 C pz 129 -0.518291 5 C pz
167 0.504986 6 C dyz 136 0.479196 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211851D+00
MO Center= 1.8D-01, 1.8D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.057097 2 C s 126 -11.582195 5 C s
68 -10.662774 3 C s 155 10.367998 6 C s
184 -9.295277 7 C s 97 9.171456 4 C s
159 -5.271128 6 C s 70 4.493157 3 C py
40 4.180117 2 C px 43 4.125251 2 C s
Vector 230 Occ=0.000000D+00 E= 4.250019D+00
MO Center= 3.1D-01, 7.8D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.942453 4 C s 184 -5.194018 7 C s
254 5.068595 11 H s 68 -5.042269 3 C s
93 -4.181560 4 C s 112 -3.903847 4 C dxy
114 -3.845680 4 C dyy 39 3.596095 2 C s
43 3.474416 2 C s 101 -3.130010 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266306D+00
MO Center= 7.1D-01, 4.5D-01, -8.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.701606 4 C s 126 -3.687889 5 C s
264 -3.633635 12 H s 140 3.359208 5 C dxx
254 2.885546 11 H s 114 -2.753718 4 C dyy
244 2.739432 10 H s 274 -2.606303 13 H s
122 2.518507 5 C s 83 2.238829 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286708D+00
MO Center= 6.5D-01, 5.0D-01, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.856517 6 C s 126 8.623484 5 C s
184 7.457847 7 C s 39 -5.404459 2 C s
97 -5.183627 4 C s 274 -5.198334 13 H s
188 4.970664 7 C s 140 -4.573427 5 C dxx
264 4.419045 12 H s 151 4.396382 6 C s
Vector 233 Occ=0.000000D+00 E= 4.326013D+00
MO Center= 3.4D-01, 1.8D-01, -5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.247153 4 C s 68 4.843030 3 C s
184 3.890861 7 C s 170 3.719424 6 C dxy
159 -3.465983 6 C s 101 3.046025 4 C s
126 2.931090 5 C s 39 -2.856152 2 C s
155 -2.847629 6 C s 199 2.573353 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.374084D+00
MO Center= 9.0D-01, 7.0D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.105123 4 C s 68 -7.150456 3 C s
43 5.271880 2 C s 101 -5.110982 4 C s
64 4.180143 3 C s 126 -4.064927 5 C s
93 -4.032724 4 C s 155 4.008715 6 C s
184 -3.964577 7 C s 82 3.466297 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406793D+00
MO Center= -2.2D-01, 6.3D-01, -1.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.288009 3 C s 126 7.771478 5 C s
39 -5.635279 2 C s 155 -5.530423 6 C s
97 -5.085153 4 C s 130 -3.546140 5 C s
93 3.089051 4 C s 41 -3.020013 2 C py
122 -2.798509 5 C s 70 -2.448754 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426776D+00
MO Center= 1.6D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.335232 4 C s 128 -4.590421 5 C py
126 -4.300337 5 C s 72 -4.060874 3 C s
99 -4.059780 4 C py 143 3.029899 5 C dyy
93 -2.715318 4 C s 111 -2.718809 4 C dxx
102 -2.606425 4 C px 132 2.551905 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433567D+00
MO Center= -8.2D-01, 1.1D+00, 5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.619164 3 C s 101 -4.476558 4 C s
39 -3.447620 2 C s 40 -3.315255 2 C px
69 2.926783 3 C px 10 -2.718397 1 O s
43 2.563751 2 C s 98 2.525933 4 C px
170 -2.476433 6 C dxy 184 2.254082 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508805D+00
MO Center= 4.7D-01, 4.3D-01, -6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.486365 2 C s 159 -7.315092 6 C s
155 5.973888 6 C s 188 -5.697181 7 C s
39 -5.357602 2 C s 126 -4.990749 5 C s
130 4.990428 5 C s 41 -4.464124 2 C py
128 4.486221 5 C py 69 -4.390867 3 C px
Vector 239 Occ=0.000000D+00 E= 4.535467D+00
MO Center= 7.6D-01, 7.3D-02, -8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.534271 3 C s 130 -4.642394 5 C s
41 -4.616332 2 C py 128 4.401340 5 C py
274 4.230443 13 H s 83 4.159258 3 C dxy
185 4.128076 7 C px 98 -4.069491 4 C px
73 3.786507 3 C px 69 -3.767074 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580443D+00
MO Center= 4.7D-01, 7.7D-02, -6.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.044133 11 H s 112 -5.222623 4 C dxy
114 -5.152736 4 C dyy 264 -4.284019 12 H s
140 4.181059 5 C dxx 244 -4.022699 10 H s
184 -3.984426 7 C s 83 -3.818592 3 C dxy
85 3.299620 3 C dyy 159 -3.117948 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730454D+00
MO Center= 3.2D-01, 2.4D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.534044 7 C s 39 7.471630 2 C s
56 -7.092806 2 C dyy 93 -6.194712 4 C s
122 6.223688 5 C s 199 -6.040117 7 C dxy
64 5.846501 3 C s 151 -5.565944 6 C s
126 -5.484688 5 C s 68 -5.414151 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839346D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.903600 4 C s 126 2.645135 5 C s
244 2.594570 10 H s 159 2.481177 6 C s
264 -2.368970 12 H s 83 2.150207 3 C dxy
188 -2.160650 7 C s 68 -2.047071 3 C s
160 -2.004546 6 C px 189 -1.925601 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881901D+00
MO Center= 4.1D-01, 7.9D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.639322 3 C s 188 -4.728935 7 C s
155 -4.472459 6 C s 43 4.338570 2 C s
130 4.109248 5 C s 170 3.695364 6 C dxy
83 -3.311481 3 C dxy 40 -2.493013 2 C px
101 -2.484041 4 C s 274 2.225729 13 H s
Vector 244 Occ=0.000000D+00 E= 5.069072D+00
MO Center= 9.2D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.955990 6 C dxy 39 -2.193186 2 C s
274 1.993148 13 H s 264 -1.954905 12 H s
35 1.742671 2 C s 199 1.727377 7 C dxy
130 -1.694686 5 C s 254 -1.687048 11 H s
101 -1.621301 4 C s 85 -1.565126 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187612D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517098 1 O pz 5 -1.221384 1 O pz
13 -1.071452 1 O pz 46 -0.772170 2 C pz
17 0.548315 1 O pz 212 0.387067 8 O pz
75 0.376644 3 C pz 191 0.337783 7 C pz
208 -0.326133 8 O pz 42 0.303240 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231113D+00
MO Center= 4.9D-01, 5.6D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.595486 2 C s 159 -4.998969 6 C s
189 2.071176 7 C px 37 -1.924870 2 C py
54 -1.841407 2 C dxy 66 -1.632326 3 C py
190 -1.401014 7 C py 131 -1.358547 5 C px
199 1.297761 7 C dxy 74 1.239926 3 C py
Vector 247 Occ=0.000000D+00 E= 5.256370D+00
MO Center= 9.8D-01, 9.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.152826 5 C s 73 -1.668817 3 C px
161 -1.654057 6 C py 131 -1.464646 5 C px
65 1.452527 3 C px 83 -1.402324 3 C dxy
94 1.383040 4 C px 74 1.279689 3 C py
112 -1.281504 4 C dxy 64 1.199203 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314636D+00
MO Center= -8.5D-01, -1.9D+00, 6.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541654 8 O pz 191 -1.345115 7 C pz
208 -1.231380 8 O pz 46 1.081817 2 C pz
216 -1.059588 8 O pz 220 0.708178 8 O pz
162 0.687639 6 C pz 75 -0.548912 3 C pz
9 -0.430585 1 O pz 187 0.413673 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363877D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.143999 2 C s 114 -3.855300 4 C dyy
159 -3.646771 6 C s 140 3.324076 5 C dxx
254 2.941996 11 H s 83 -2.600356 3 C dxy
85 2.494215 3 C dyy 170 2.503025 6 C dxy
264 -2.329048 12 H s 93 -2.251450 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383466D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.018307 5 C dxx 112 3.816329 4 C dxy
264 3.261195 12 H s 254 -2.949001 11 H s
172 2.849511 6 C dyy 43 2.515358 2 C s
159 -2.451943 6 C s 122 -2.132770 5 C s
141 -2.059757 5 C dxy 114 2.034019 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641424D+00
MO Center= -5.0D-01, -1.5D+00, 2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.874617 7 C s 43 4.093688 2 C s
185 -3.924205 7 C px 189 3.733715 7 C px
159 -3.677575 6 C s 41 3.582505 2 C py
160 3.478407 6 C px 72 -3.390893 3 C s
156 -3.288005 6 C px 155 2.375058 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904672D+00
MO Center= -1.9D+00, 3.1D-01, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.917735 7 C s 186 3.124327 7 C py
40 -2.985994 2 C px 155 -2.763212 6 C s
68 2.691835 3 C s 188 -2.653586 7 C s
39 -2.465602 2 C s 83 -2.391833 3 C dxy
43 2.340488 2 C s 69 2.108132 3 C px
Vector 253 Occ=0.000000D+00 E= 6.271241D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.107222 3 C dxy 72 2.031148 3 C s
188 -1.968834 7 C s 56 -1.862978 2 C dyy
68 -1.859992 3 C s 159 1.827923 6 C s
101 -1.621982 4 C s 7 -1.439802 1 O px
97 1.395460 4 C s 8 1.367281 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535153D+00
MO Center= -7.7D-01, -1.5D+00, 5.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.619451 3 C s 199 -4.516444 7 C dxy
39 4.278025 2 C s 101 4.013487 4 C s
155 3.902649 6 C s 43 -3.713041 2 C s
184 -3.341805 7 C s 40 3.307136 2 C px
170 -2.989520 6 C dxy 126 -2.851234 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037692D+00
MO Center= -1.4D+00, -1.1D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.321826 8 O dxz 22 1.269061 1 O dyz
28 -0.752793 1 O dyz 225 -0.676741 8 O dyz
229 -0.674625 8 O dxz 231 0.341044 8 O dyz
200 0.298422 7 C dxz 242 0.178572 9 H pz
171 0.162565 6 C dxz 13 -0.136850 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069548D+00
MO Center= -1.6D+00, -7.0D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.475035 1 O dyz 223 -0.977086 8 O dxz
28 -0.911236 1 O dyz 225 0.759227 8 O dyz
57 0.562252 2 C dyz 229 0.519810 8 O dxz
20 0.409618 1 O dxz 231 -0.410171 8 O dyz
200 -0.395320 7 C dxz 84 0.302722 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094275D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.852142 1 O dxz 26 -1.186343 1 O dxz
55 -0.567879 2 C dxz 223 0.459590 8 O dxz
22 -0.377085 1 O dyz 225 0.314363 8 O dyz
229 -0.255418 8 O dxz 28 0.250022 1 O dyz
13 -0.241574 1 O pz 86 -0.235477 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143586D+00
MO Center= -7.5D-01, -2.1D+00, 5.3D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.337853 7 C dxy 170 1.882022 6 C dxy
130 1.461238 5 C s 56 1.436827 2 C dyy
68 -1.193986 3 C s 126 -1.172363 5 C s
83 -1.144698 3 C dxy 198 -1.083652 7 C dxx
112 -1.035042 4 C dxy 226 0.947318 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295787D+00
MO Center= -8.7D-01, -1.9D+00, 6.3D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.690062 8 O dyz 231 -1.221974 8 O dyz
223 0.933400 8 O dxz 202 -0.850498 7 C dyz
229 -0.673901 8 O dxz 55 0.550272 2 C dxz
20 -0.539320 1 O dxz 200 -0.494787 7 C dxz
216 -0.476330 8 O pz 26 0.432359 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398388D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.180340 1 O s 184 -1.736988 7 C s
54 1.643493 2 C dxy 12 1.585991 1 O py
188 1.494897 7 C s 234 -1.368768 9 H s
19 -1.347024 1 O dxy 39 -1.330038 2 C s
101 -1.304225 4 C s 25 1.193253 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507944D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.600982 1 O s 40 2.157393 2 C px
35 -2.053977 2 C s 68 -1.958058 3 C s
11 1.804828 1 O px 53 -1.784890 2 C dxx
244 -1.557078 10 H s 130 1.501443 5 C s
85 1.435573 3 C dyy 64 1.395758 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571296D+00
MO Center= -1.2D+00, -1.3D+00, 9.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.561375 6 C s 54 2.492451 2 C dxy
201 1.563176 7 C dyy 43 -1.370947 2 C s
101 -1.321849 4 C s 155 -1.219246 6 C s
198 -1.212345 7 C dxx 39 1.136856 2 C s
25 1.128423 1 O dxy 19 -1.111203 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634992D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.669058 8 O s 184 3.812789 7 C s
155 -3.426530 6 C s 39 -3.233686 2 C s
10 -3.111983 1 O s 186 3.103243 7 C py
43 -2.480415 2 C s 101 2.428324 4 C s
126 2.153265 5 C s 234 2.046525 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721555D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.842495 8 O s 68 6.111383 3 C s
155 -5.723231 6 C s 39 -5.596695 2 C s
184 4.867044 7 C s 40 -4.584909 2 C px
186 4.308993 7 C py 130 -3.995771 5 C s
10 -3.872817 1 O s 188 3.713208 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777739D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.824907 4 C s 64 3.605520 3 C s
122 3.536386 5 C s 39 2.829344 2 C s
97 2.733677 4 C s 151 2.480913 6 C s
126 2.240430 5 C s 155 2.072634 6 C s
101 1.970421 4 C s 35 1.854612 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883141D+00
MO Center= 4.7D-01, 3.6D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.945049 3 C s 39 3.861870 2 C s
151 -3.481248 6 C s 122 -3.294433 5 C s
35 3.228863 2 C s 126 -2.847300 5 C s
68 2.102795 3 C s 155 -1.915810 6 C s
81 -1.706426 3 C dzz 76 -1.692043 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932066D+00
MO Center= 2.8D-01, -2.0D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.660135 7 C s 93 -3.221851 4 C s
39 3.070542 2 C s 184 2.869425 7 C s
151 2.798491 6 C s 35 2.683800 2 C s
155 2.585988 6 C s 101 2.386548 4 C s
188 2.304247 7 C s 195 -2.087516 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090167D+00
MO Center= 5.7D-01, 1.5D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.075086 7 C s 188 -5.460086 7 C s
97 5.142615 4 C s 101 -4.583184 4 C s
39 -3.649922 2 C s 180 3.458818 7 C s
93 3.275553 4 C s 43 3.202218 2 C s
155 -3.104611 6 C s 130 3.035639 5 C s
Vector 269 Occ=0.000000D+00 E= 9.133996D+00
MO Center= 4.9D-01, 3.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.164303 6 C s 43 -6.018962 2 C s
68 -5.932377 3 C s 39 5.664939 2 C s
130 -5.685976 5 C s 155 -4.768322 6 C s
126 4.454686 5 C s 72 3.686113 3 C s
64 -2.877516 3 C s 45 2.836754 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231488D+00
MO Center= 6.8D-01, 3.3D-01, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.850745 4 C s 126 -6.818789 5 C s
68 -6.763992 3 C s 184 -6.728752 7 C s
155 6.457972 6 C s 39 6.359510 2 C s
130 3.097569 5 C s 101 -2.856978 4 C s
188 -2.779504 7 C s 43 2.607824 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791319D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.812830 1 O s 10 5.399479 1 O s
43 3.879920 2 C s 209 3.684753 8 O s
159 -3.047383 6 C s 213 3.051309 8 O s
18 -2.917317 1 O dxx 23 -2.925876 1 O dzz
21 -2.907638 1 O dyy 14 -2.803032 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808513D+01
MO Center= -1.1D+00, -1.6D+00, 8.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.598739 8 O s 209 6.486349 8 O s
39 -4.926489 2 C s 10 -4.447818 1 O s
184 4.291587 7 C s 155 -3.993601 6 C s
68 3.672922 3 C s 6 -3.447814 1 O s
186 3.413668 7 C py 126 3.076783 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478962D+01
MO Center= 7.6D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.156975 2 C s 151 2.987477 6 C s
155 2.965315 6 C s 93 2.925576 4 C s
64 2.681500 3 C s 122 2.681773 5 C s
97 2.656563 4 C s 68 2.538740 3 C s
126 2.531643 5 C s 184 2.381370 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594813D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.576892 4 C s 155 -5.076557 6 C s
151 -4.219803 6 C s 93 3.826901 4 C s
101 -3.727058 4 C s 188 -3.433800 7 C s
147 3.129698 6 C s 89 -2.951653 4 C s
159 2.823711 6 C s 64 2.234199 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599951D+01
MO Center= 2.1D-01, 7.8D-01, -3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.505175 6 C s 68 6.137237 3 C s
184 -5.591434 7 C s 155 4.543888 6 C s
64 4.367414 3 C s 72 -4.094031 3 C s
101 4.060203 4 C s 60 -3.447213 3 C s
126 -3.343306 5 C s 97 -3.313618 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603565D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.355714 5 C s 43 5.856668 2 C s
130 5.640989 5 C s 184 5.466177 7 C s
122 -4.396823 5 C s 188 -4.184404 7 C s
180 3.659235 7 C s 118 3.447318 5 C s
39 -3.105951 2 C s 176 -2.911104 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613828D+01
MO Center= -1.1D-01, 2.8D-01, -9.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.966605 2 C s 130 -6.040620 5 C s
188 5.397616 7 C s 43 -5.343170 2 C s
35 4.422138 2 C s 31 -3.604025 2 C s
155 -3.304789 6 C s 101 3.080596 4 C s
53 -2.867197 2 C dxx 97 -2.847922 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666207D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.164966 2 C s 184 -4.905326 7 C s
68 -4.301941 3 C s 64 -3.172336 3 C s
35 3.132391 2 C s 155 2.939524 6 C s
180 -2.823450 7 C s 151 2.777555 6 C s
97 2.734959 4 C s 122 -2.730017 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725264D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.476013 8 O s 209 3.866218 8 O s
6 3.591809 1 O s 10 3.521594 1 O s
205 -3.253858 8 O s 43 3.205430 2 C s
2 -2.862382 1 O s 159 -2.632182 6 C s
14 -2.306352 1 O s 188 2.155974 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813088D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.276801 8 O s 10 6.241578 1 O s
39 5.604325 2 C s 184 -4.346192 7 C s
43 4.079619 2 C s 68 -4.075393 3 C s
155 4.072321 6 C s 6 3.858293 1 O s
186 -3.383900 7 C py 40 3.351588 2 C px
center of mass
--------------
x = -0.06291755 y = -0.07758691 z = -0.02992854
moments of inertia (a.u.)
------------------
603.049528269995 -100.932660827523 63.992124731779
-100.932660827523 728.636158622244 9.840281292573
63.992124731779 9.840281292573 1320.352631877435
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304189 0.278898 0.278898 -0.253608
1 0 1 0 2.099048 1.026756 1.026756 0.045535
1 0 0 1 0.003348 1.005831 1.005831 -2.008313
2 2 0 0 -42.720268 -222.130747 -222.130747 401.541226
2 1 1 0 -7.548743 -26.905256 -26.905256 46.261768
2 1 0 1 0.261551 17.881405 17.881405 -35.501259
2 0 2 0 -48.027378 -188.372949 -188.372949 328.718519
2 0 1 1 0.615477 2.590898 2.590898 -4.566318
2 0 0 2 -39.980182 -21.596279 -21.596279 3.212376
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.171052 0.460221 0.330363 -0.000000 0.000044 0.000025
2 C -1.550028 0.524136 0.098881 -0.000103 0.000015 -0.000011
3 C -0.271182 2.795374 -0.015548 0.000045 -0.000093 -0.000117
4 C 2.372212 2.904592 -0.246176 0.000031 0.000057 0.000066
5 C 3.682499 0.624682 -0.362196 -0.000027 0.000063 0.000029
6 C 2.416186 -1.675611 -0.251280 -0.000114 -0.000144 -0.000110
7 C -0.277528 -1.901976 -0.008529 0.000141 0.000054 0.000015
8 O -1.443710 -3.987405 0.102448 0.000043 0.000008 0.000063
9 H -4.740342 2.183956 0.372634 0.000005 -0.000057 -0.000013
10 H -1.352745 4.545099 0.080043 0.000015 0.000056 0.000016
11 H 3.337884 4.705232 -0.329557 -0.000021 -0.000014 0.000031
12 H 5.726830 0.638043 -0.541983 -0.000009 0.000016 0.000013
13 H 3.459897 -3.436513 -0.342849 -0.000007 -0.000004 -0.000006
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.18 |
----------------------------------------
| WALL | 0.00 | 6.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -382.25276752 -8.1D-07 0.00012 0.00003 0.00133 0.00445 1271.2
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 1.39280 -0.00000
2 Stretch 1 9 0.96088 -0.00005
3 Stretch 2 3 1.38064 0.00002
4 Stretch 2 7 1.45083 0.00004
5 Stretch 3 4 1.40533 -0.00004
6 Stretch 3 10 1.08970 0.00004
7 Stretch 4 5 1.39288 -0.00002
8 Stretch 4 11 1.08214 -0.00002
9 Stretch 5 6 1.39076 0.00007
10 Stretch 5 12 1.08601 -0.00001
11 Stretch 6 7 1.43623 -0.00012
12 Stretch 6 13 1.08430 0.00000
13 Stretch 7 8 1.26575 -0.00002
14 Bend 1 2 3 120.87143 0.00002
15 Bend 1 2 7 116.36908 0.00001
16 Bend 2 1 9 106.93021 0.00001
17 Bend 2 3 4 121.83687 0.00001
18 Bend 2 3 10 118.69869 0.00002
19 Bend 2 7 6 112.97611 0.00004
20 Bend 2 7 8 122.91580 -0.00000
21 Bend 3 2 7 122.75944 -0.00003
22 Bend 3 4 5 117.62613 -0.00001
23 Bend 3 4 11 120.65008 0.00000
24 Bend 4 3 10 119.46434 -0.00003
25 Bend 4 5 6 121.09142 0.00002
26 Bend 4 5 12 119.61016 -0.00001
27 Bend 5 4 11 121.72379 0.00001
28 Bend 5 6 7 123.70956 -0.00002
29 Bend 5 6 13 120.32233 0.00001
30 Bend 6 5 12 119.29842 -0.00000
31 Bend 6 7 8 124.10809 -0.00003
32 Bend 7 6 13 115.96792 0.00000
33 Torsion 1 2 3 4 179.92768 -0.00002
34 Torsion 1 2 3 10 0.03945 0.00000
35 Torsion 1 2 7 6 179.89667 -0.00001
36 Torsion 1 2 7 8 -0.10861 -0.00001
37 Torsion 2 3 4 5 0.11516 0.00003
38 Torsion 2 3 4 11 -179.89826 0.00002
39 Torsion 2 7 6 5 0.24772 0.00003
40 Torsion 2 7 6 13 -179.91284 0.00001
41 Torsion 3 2 1 9 0.22521 0.00001
42 Torsion 3 2 7 6 -0.18261 -0.00001
43 Torsion 3 2 7 8 179.81211 -0.00002
44 Torsion 3 4 5 6 -0.05261 -0.00001
45 Torsion 3 4 5 12 179.95608 -0.00001
46 Torsion 4 3 2 7 0.01044 -0.00001
47 Torsion 4 5 6 7 -0.14037 -0.00002
48 Torsion 4 5 6 13 -179.97314 0.00001
49 Torsion 5 4 3 10 -179.99745 0.00000
50 Torsion 5 6 7 8 -179.74692 0.00003
51 Torsion 6 5 4 11 179.96097 -0.00001
52 Torsion 7 2 1 9 -179.85247 0.00000
53 Torsion 7 2 3 10 -179.87779 0.00001
54 Torsion 7 6 5 12 179.85097 -0.00002
55 Torsion 8 7 6 13 0.09251 0.00001
56 Torsion 10 3 4 11 -0.01086 -0.00000
57 Torsion 11 4 5 12 -0.03035 -0.00000
58 Torsion 12 5 6 13 0.01820 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11879E-06
Largest S eigenvalue : 6.78082E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 318.2
Time prior to 1st pass: 318.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527648076 -7.19D+02 1.27D-04 2.00D-05 319.8
d= 0,ls=0.0,diis 2 -382.2527680070 -3.20D-06 7.45D-06 2.58D-07 321.4
d= 0,ls=0.0,diis 3 -382.2527680365 -2.96D-08 9.76D-06 1.49D-07 323.1
Total DFT energy = -382.252768036523
One electron energy = -1198.375633996551
Coulomb energy = 530.870045935171
Exchange-Corr. energy = -51.869592076810
Nuclear repulsion energy = 337.122412101667
Numeric. integr. density = 57.999997124888
Total iterative time = 4.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899665D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463273 1 O s
10 0.038680 1 O s 43 0.030300 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887396D+01
MO Center= -7.6D-01, -2.1D+00, 5.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045654 8 O s 39 -0.025802 2 C s
155 -0.025102 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005324D+01
MO Center= -8.2D-01, 2.8D-01, 5.3D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565173 2 C s 31 0.452670 2 C s
39 0.059295 2 C s 35 0.033850 2 C s
188 0.028786 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004252D+01
MO Center= -1.5D-01, -1.0D+00, -5.3D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565188 7 C s 176 0.452860 7 C s
184 0.050979 7 C s 180 0.034684 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001403D+01
MO Center= -1.4D-01, 1.5D+00, -8.3D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565038 3 C s 60 0.452625 3 C s
159 -0.045699 6 C s 68 0.042203 3 C s
64 0.038580 3 C s 155 0.027488 6 C s
101 0.026783 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000837D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564630 5 C s 118 0.452365 5 C s
126 0.046959 5 C s 130 -0.043953 5 C s
43 -0.042231 2 C s 122 0.036787 5 C s
188 0.030462 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000154D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564568 4 C s 89 0.452285 4 C s
97 0.044112 4 C s 93 0.037947 4 C s
188 -0.035177 7 C s 101 -0.033361 4 C s
Vector 8 Occ=2.000000D+00 E=-9.986993D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044424 6 C s 151 0.036807 6 C s
159 -0.025318 6 C s
Vector 9 Occ=2.000000D+00 E=-8.944728D-01
MO Center= -2.0D+00, 3.8D-01, 1.6D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508259 1 O s 10 0.350038 1 O s
2 -0.172165 1 O s 35 0.129430 2 C s
39 0.123532 2 C s 1 -0.111609 1 O s
233 0.093469 9 H s 40 0.070019 2 C px
68 -0.067735 3 C s 36 -0.066527 2 C px
Vector 10 Occ=2.000000D+00 E=-7.911162D-01
MO Center= -5.7D-01, -1.7D+00, 3.4D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459610 8 O s 213 0.358358 8 O s
180 0.208363 7 C s 184 0.168583 7 C s
205 -0.159285 8 O s 204 -0.103280 8 O s
176 -0.097311 7 C s 39 -0.092848 2 C s
211 0.090841 8 O py 151 0.084594 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677297D-01
MO Center= 6.9D-01, 6.0D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248556 4 C s 64 0.245089 3 C s
122 0.238549 5 C s 151 0.168882 6 C s
35 0.156957 2 C s 209 -0.107664 8 O s
97 0.097193 4 C s 213 -0.097513 8 O s
89 -0.093869 4 C s 60 -0.089925 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705561D-01
MO Center= 6.0D-01, 4.0D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268706 3 C s 122 -0.263494 5 C s
151 -0.238685 6 C s 35 0.210420 2 C s
155 -0.108764 6 C s 68 0.107567 3 C s
6 -0.101593 1 O s 60 -0.101990 3 C s
118 0.097201 5 C s 126 -0.095923 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433272D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272174 4 C s 35 -0.219061 2 C s
180 -0.219050 7 C s 151 -0.180171 6 C s
209 0.161369 8 O s 213 0.145281 8 O s
39 -0.110439 2 C s 155 -0.110043 6 C s
89 -0.100775 4 C s 182 -0.096999 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537071D-01
MO Center= -3.1D-01, 3.1D-01, 7.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210104 2 C s 151 0.194657 6 C s
64 0.188162 3 C s 68 0.157229 3 C s
35 -0.155197 2 C s 189 0.155068 7 C px
188 0.149290 7 C s 7 -0.138698 1 O px
159 -0.135590 6 C s 8 0.130055 1 O py
Vector 15 Occ=2.000000D+00 E=-4.159925D-01
MO Center= 5.5D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226437 7 C s 93 0.201903 4 C s
122 -0.195242 5 C s 65 0.125103 3 C px
152 -0.124051 6 C px 37 -0.121866 2 C py
209 -0.121892 8 O s 213 -0.104675 8 O s
264 -0.104493 12 H s 35 -0.102899 2 C s
Vector 16 Occ=2.000000D+00 E=-3.715152D-01
MO Center= -2.3D-01, 4.8D-01, -4.4D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161056 1 O px 36 -0.150023 2 C px
151 0.146565 6 C s 8 -0.144724 1 O py
130 0.133143 5 C s 66 0.131989 3 C py
234 -0.124936 9 H s 11 0.118593 1 O px
95 0.115651 4 C py 274 0.112959 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204073D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157800 4 C px 123 0.149747 5 C px
180 0.138746 7 C s 65 -0.135014 3 C px
254 0.129348 11 H s 188 0.123097 7 C s
8 0.119138 1 O py 264 0.118529 12 H s
90 0.113182 4 C px 119 0.108062 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006396D-01
MO Center= 7.1D-03, 3.5D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160848 2 C py 66 -0.147011 3 C py
7 0.144477 1 O px 11 0.114867 1 O px
181 0.115112 7 C px 180 -0.113899 7 C s
93 0.112357 4 C s 33 0.111693 2 C py
244 -0.106738 10 H s 62 -0.104439 3 C py
Vector 19 Occ=2.000000D+00 E=-2.639199D-01
MO Center= 5.3D-01, 3.8D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.149050 6 C px 66 0.145432 3 C py
244 0.140668 10 H s 35 -0.131071 2 C s
95 -0.122680 4 C py 274 -0.115524 13 H s
130 0.112589 5 C s 243 0.110605 10 H s
36 -0.107709 2 C px 180 0.106761 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453951D-01
MO Center= -1.1D+00, 1.4D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267724 1 O pz 13 0.231468 1 O pz
38 0.196963 2 C pz 5 0.182986 1 O pz
183 0.130015 7 C pz 34 0.127199 2 C pz
67 0.110077 3 C pz 42 0.108073 2 C pz
179 0.083042 7 C pz 212 0.081728 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434077D-01
MO Center= 4.0D-01, 2.1D-01, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168381 1 O py 153 0.166233 6 C py
10 -0.163359 1 O s 124 -0.138238 5 C py
123 -0.124220 5 C px 159 0.123029 6 C s
6 -0.120433 1 O s 12 0.120439 1 O py
4 0.118404 1 O py 95 0.116720 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213631D-01
MO Center= -8.2D-01, -6.0D-01, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271350 4 C s 188 -0.268007 7 C s
43 0.250783 2 C s 211 -0.206666 8 O py
213 0.195301 8 O s 8 -0.178804 1 O py
209 0.150749 8 O s 215 -0.150138 8 O py
10 0.145628 1 O s 207 -0.145377 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960999D-01
MO Center= 8.0D-01, -4.0D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152585 4 C px 181 0.148641 7 C px
123 0.145376 5 C px 65 0.140670 3 C px
152 -0.132280 6 C px 156 -0.123237 6 C px
264 0.120316 12 H s 7 0.117462 1 O px
211 -0.113861 8 O py 274 -0.112416 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813154D-01
MO Center= -6.7D-02, -4.4D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167547 7 C py 211 -0.166851 8 O py
37 -0.150492 2 C py 213 0.143363 8 O s
210 -0.134449 8 O px 124 0.132092 5 C py
153 -0.130326 6 C py 207 -0.119157 8 O py
215 -0.119267 8 O py 178 0.116520 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793732D-01
MO Center= -3.6D-01, -1.3D-01, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270078 1 O pz 13 0.244072 1 O pz
5 0.185401 1 O pz 183 -0.142568 7 C pz
125 -0.141819 5 C pz 154 -0.140045 6 C pz
212 -0.128564 8 O pz 96 -0.113723 4 C pz
216 -0.109101 8 O pz 158 -0.102916 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433732D-01
MO Center= 2.0D-01, -2.8D-01, -3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241931 8 O pz 216 0.213983 8 O pz
96 -0.184333 4 C pz 183 0.171047 7 C pz
208 0.166289 8 O pz 67 -0.144972 3 C pz
100 -0.138911 4 C pz 125 -0.127696 5 C pz
92 -0.121845 4 C pz 71 -0.114920 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.367053D-02
MO Center= 3.8D-01, 3.6D-01, -5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219430 3 C pz 71 0.197257 3 C pz
125 -0.193747 5 C pz 154 -0.185595 6 C pz
129 -0.173572 5 C pz 9 -0.164486 1 O pz
13 -0.159107 1 O pz 158 -0.156425 6 C pz
63 0.146391 3 C pz 38 0.140045 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.378163D-02
MO Center= -5.7D-01, -1.8D+00, 3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.997312 2 C s 159 -0.917983 6 C s
189 0.459673 7 C px 210 0.343762 8 O px
214 0.334443 8 O px 190 -0.279273 7 C py
160 0.256692 6 C px 72 -0.241848 3 C s
206 0.240531 8 O px 130 0.218796 5 C s
Vector 29 Occ=2.000000D+00 E=-6.397140D-03
MO Center= 8.3D-02, -3.8D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248607 8 O pz 216 0.237788 8 O pz
100 0.203577 4 C pz 42 -0.197267 2 C pz
96 0.192801 4 C pz 38 -0.177245 2 C pz
158 -0.174904 6 C pz 208 0.171392 8 O pz
154 -0.164571 6 C pz 162 -0.146044 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472403D-02
MO Center= -7.9D-01, 3.3D+00, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.854912 2 C s 246 -3.578036 10 H s
130 3.243213 5 C s 256 -2.438018 11 H s
159 -2.402074 6 C s 74 2.055885 3 C py
101 1.885759 4 C s 73 -1.602284 3 C px
72 1.454600 3 C s 188 -1.376152 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050306D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.007493 7 C s 159 5.519529 6 C s
130 4.363205 5 C s 160 -3.987161 6 C px
266 -3.850185 12 H s 189 -3.674101 7 C px
256 -3.674518 11 H s 72 3.057644 3 C s
43 -2.930650 2 C s 131 2.921722 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189224D-01
MO Center= 2.0D+00, 9.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.959566 7 C s 43 -7.631933 2 C s
256 5.869371 11 H s 101 5.760503 4 C s
102 -5.575567 4 C px 131 5.359927 5 C px
266 -5.371641 12 H s 130 -4.368960 5 C s
103 -4.206278 4 C py 72 -4.061998 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350533D-01
MO Center= 1.1D+00, -6.3D-02, -1.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.297915 2 C s 159 -10.388985 6 C s
130 9.833519 5 C s 276 -7.730718 13 H s
246 -7.215030 10 H s 161 -6.653013 6 C py
131 -6.126891 5 C px 44 6.002459 2 C px
45 -5.818664 2 C py 73 -5.529801 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493731D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.270654 5 C s 72 7.659183 3 C s
266 -7.032604 12 H s 256 6.980187 11 H s
43 -6.750757 2 C s 103 -6.537268 4 C py
131 6.564437 5 C px 246 -6.089925 10 H s
276 5.785124 13 H s 160 -3.989484 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572270D-01
MO Center= 2.6D-01, 5.3D-01, -4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.311524 3 C pz 46 -0.758991 2 C pz
162 0.712289 6 C pz 133 -0.511585 5 C pz
104 -0.459350 4 C pz 42 -0.367650 2 C pz
158 0.253259 6 C pz 17 0.221100 1 O pz
38 -0.214432 2 C pz 71 0.201711 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.781941D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.999099 4 C pz 133 -1.579618 5 C pz
75 -0.957602 3 C pz 162 0.450815 6 C pz
187 0.302863 7 C pz 129 -0.246246 5 C pz
100 0.197194 4 C pz 183 0.193384 7 C pz
46 0.189295 2 C pz 125 -0.183891 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852639D-01
MO Center= -6.8D-01, -3.7D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.025711 6 C s 101 -8.084729 4 C s
130 -7.566984 5 C s 44 -5.620181 2 C px
73 5.494683 3 C px 188 4.398136 7 C s
45 3.959540 2 C py 161 3.847679 6 C py
246 3.518120 10 H s 72 3.270839 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888987D-01
MO Center= 1.4D+00, 1.2D+00, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.873514 5 C pz 75 0.617273 3 C pz
46 -0.337969 2 C pz 100 -0.309484 4 C pz
162 -0.307003 6 C pz 104 0.273657 4 C pz
71 -0.211970 3 C pz 191 0.178399 7 C pz
129 -0.149445 5 C pz 158 -0.147740 6 C pz
Vector 39 Occ=0.000000D+00 E= 2.005437D-01
MO Center= -1.6D+00, 5.6D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.192826 4 C s 188 28.808882 7 C s
43 -17.251257 2 C s 159 -15.235864 6 C s
73 -12.674563 3 C px 72 -10.606204 3 C s
130 -10.521867 5 C s 189 9.473945 7 C px
102 -9.111965 4 C px 44 -6.805830 2 C px
Vector 40 Occ=0.000000D+00 E= 2.118215D-01
MO Center= 3.3D-02, 4.3D-01, -1.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.036347 2 C s 130 15.803749 5 C s
188 -15.593543 7 C s 101 -11.138259 4 C s
131 -7.589333 5 C px 44 6.185982 2 C px
103 6.060991 4 C py 190 -5.507183 7 C py
102 5.068250 4 C px 256 -4.473034 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126863D-01
MO Center= 6.5D-01, 4.2D-01, -8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.536553 3 C pz 162 -0.980580 6 C pz
104 -0.633571 4 C pz 43 0.423591 2 C s
129 0.359122 5 C pz 130 0.348537 5 C s
188 -0.341267 7 C s 71 -0.327362 3 C pz
101 -0.270785 4 C s 133 -0.195223 5 C pz
Vector 42 Occ=0.000000D+00 E= 2.193069D-01
MO Center= 2.3D+00, 1.7D+00, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.272938 7 C s 159 -11.285974 6 C s
72 -10.273239 3 C s 160 9.118792 6 C px
189 7.353816 7 C px 130 -7.297346 5 C s
102 -7.235499 4 C px 256 6.526604 11 H s
266 5.644157 12 H s 132 5.532540 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219340D-01
MO Center= 4.2D-01, 2.9D+00, -5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.545445 5 C s 43 21.463221 2 C s
188 -20.906221 7 C s 159 -9.948440 6 C s
131 -8.733128 5 C px 103 7.381442 4 C py
246 -6.949604 10 H s 74 6.072262 3 C py
44 5.721464 2 C px 45 -5.510596 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295824D-01
MO Center= -4.1D-02, -6.9D-02, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.241702 2 C pz 104 -0.842733 4 C pz
162 0.506733 6 C pz 191 0.483167 7 C pz
100 0.360689 4 C pz 75 -0.333216 3 C pz
220 -0.270965 8 O pz 158 -0.233589 6 C pz
133 -0.207223 5 C pz 42 -0.188850 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.364870D-01
MO Center= 1.5D+00, 7.1D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.661155 2 C s 159 -18.043965 6 C s
131 -12.435678 5 C px 130 11.512927 5 C s
101 -9.534470 4 C s 188 -9.028662 7 C s
266 8.420038 12 H s 189 7.264692 7 C px
44 6.799466 2 C px 72 -6.748186 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417193D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.649817 5 C s 72 26.480097 3 C s
159 24.435663 6 C s 73 18.363854 3 C px
102 15.239812 4 C px 101 -14.994357 4 C s
160 -12.724586 6 C px 43 -11.571945 2 C s
45 11.302225 2 C py 44 -10.240378 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555253D-01
MO Center= 8.4D-01, -5.7D-02, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.871113 4 C pz 133 -2.673767 5 C pz
191 2.424995 7 C pz 46 -1.453000 2 C pz
75 -0.978451 3 C pz 187 -0.445739 7 C pz
100 -0.426160 4 C pz 129 0.411652 5 C pz
220 -0.323031 8 O pz 102 0.267304 4 C px
Vector 48 Occ=0.000000D+00 E= 2.594344D-01
MO Center= 6.9D-01, 1.1D+00, -8.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.213993 3 C s 74 13.173167 3 C py
103 -13.182251 4 C py 43 13.036618 2 C s
101 -11.190818 4 C s 130 -11.199986 5 C s
246 -7.021453 10 H s 102 6.346462 4 C px
256 6.258690 11 H s 161 -5.847872 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603703D-01
MO Center= 5.7D-01, -3.8D-01, -6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.317760 2 C s 72 -19.956344 3 C s
189 17.190230 7 C px 101 -16.495949 4 C s
130 15.637587 5 C s 132 15.314388 5 C py
102 -14.073657 4 C px 159 -12.804927 6 C s
160 10.336665 6 C px 190 -6.838755 7 C py
Vector 50 Occ=0.000000D+00 E= 2.636003D-01
MO Center= 9.3D-02, 2.6D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.809167 3 C pz 46 3.631031 2 C pz
104 1.844599 4 C pz 162 -1.607248 6 C pz
133 0.627264 5 C pz 191 -0.523579 7 C pz
71 0.493176 3 C pz 158 0.440696 6 C pz
42 -0.381696 2 C pz 73 -0.376274 3 C px
Vector 51 Occ=0.000000D+00 E= 2.706052D-01
MO Center= 1.3D+00, 4.8D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.160965 2 C s 160 9.965450 6 C px
131 -8.280490 5 C px 276 -7.977645 13 H s
266 7.165574 12 H s 159 -6.571171 6 C s
103 6.345424 4 C py 44 5.400759 2 C px
161 -5.200900 6 C py 256 -5.024385 11 H s
Vector 52 Occ=0.000000D+00 E= 2.752001D-01
MO Center= 4.7D-01, 4.0D-01, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.187091 4 C s 159 -13.801975 6 C s
130 -12.180984 5 C s 103 -10.250361 4 C py
72 9.929092 3 C s 43 -9.018796 2 C s
132 -7.482875 5 C py 131 6.209845 5 C px
188 5.773901 7 C s 256 5.735042 11 H s
Vector 53 Occ=0.000000D+00 E= 2.812000D-01
MO Center= 4.4D-01, -5.0D-01, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.128182 7 C pz 46 7.479824 2 C pz
162 6.882860 6 C pz 133 -5.882915 5 C pz
75 -5.812346 3 C pz 104 5.245142 4 C pz
220 0.907506 8 O pz 189 -0.777588 7 C px
44 0.653142 2 C px 131 -0.638322 5 C px
Vector 54 Occ=0.000000D+00 E= 2.844866D-01
MO Center= 2.9D-01, 2.1D-02, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.867593 5 C s 72 -18.208720 3 C s
102 -9.152825 4 C px 188 -9.075629 7 C s
161 -8.758492 6 C py 159 8.700768 6 C s
131 -8.091503 5 C px 103 7.964274 4 C py
132 7.596392 5 C py 43 -7.499450 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055562D-01
MO Center= 6.1D-01, -2.7D-01, -7.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.137611 6 C s 43 62.288306 2 C s
72 36.205336 3 C s 130 -32.955037 5 C s
102 29.977050 4 C px 189 27.772635 7 C px
132 -25.062102 5 C py 73 16.096487 3 C px
190 -15.627602 7 C py 103 -14.892205 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154430D-01
MO Center= 1.2D+00, -6.6D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.797136 4 C s 188 -49.434595 7 C s
159 -45.261571 6 C s 132 -42.528846 5 C py
130 40.309615 5 C s 160 -37.537049 6 C px
43 -30.682763 2 C s 161 -27.444517 6 C py
73 -15.111318 3 C px 45 -13.726622 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267377D-01
MO Center= 1.1D-01, 1.9D-01, -3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.027863 4 C s 130 -44.210688 5 C s
188 39.357150 7 C s 43 -26.219889 2 C s
159 -25.819752 6 C s 103 -14.983581 4 C py
72 12.081826 3 C s 132 -9.652748 5 C py
131 9.548273 5 C px 189 8.331409 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385176D-01
MO Center= 1.5D-01, 3.2D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.143360 7 C s 72 -50.219435 3 C s
160 35.130403 6 C px 159 -30.099670 6 C s
132 29.709775 5 C py 102 -28.282855 4 C px
189 27.181025 7 C px 101 18.778850 4 C s
73 -16.944438 3 C px 161 13.197665 6 C py
Vector 59 Occ=0.000000D+00 E= 3.458084D-01
MO Center= 1.0D-01, 4.2D-01, -3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.174668 5 C s 43 43.094075 2 C s
159 -32.833653 6 C s 72 -29.714877 3 C s
188 -27.852897 7 C s 73 -21.534170 3 C px
44 19.659141 2 C px 45 -17.382580 2 C py
131 -11.622434 5 C px 103 11.414265 4 C py
Vector 60 Occ=0.000000D+00 E= 3.498015D-01
MO Center= 4.7D-01, -1.1D-02, -6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.322059 5 C pz 104 2.182168 4 C pz
162 1.883861 6 C pz 75 -1.779943 3 C pz
46 0.849649 2 C pz 191 -0.707435 7 C pz
158 -0.693836 6 C pz 187 0.670294 7 C pz
129 0.650796 5 C pz 71 0.621296 3 C pz
Vector 61 Occ=0.000000D+00 E= 3.626212D-01
MO Center= -4.1D-01, 8.6D-01, 1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.585857 7 C s 43 50.439237 2 C s
101 -38.815252 4 C s 72 21.551579 3 C s
130 18.689726 5 C s 102 17.491157 4 C px
73 15.124115 3 C px 44 14.306708 2 C px
159 -13.061673 6 C s 132 -11.278896 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811261D-01
MO Center= -1.7D+00, -1.3D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.724560 2 C pz 17 -2.192752 1 O pz
75 -1.712255 3 C pz 191 -1.214012 7 C pz
13 0.561241 1 O pz 220 -0.558393 8 O pz
133 -0.464338 5 C pz 104 0.456009 4 C pz
162 0.375343 6 C pz 44 0.307333 2 C px
Vector 63 Occ=0.000000D+00 E= 3.947391D-01
MO Center= -8.6D-02, 5.3D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.681231 7 C s 72 34.947338 3 C s
73 21.934608 3 C px 102 18.921275 4 C px
132 -17.881232 5 C py 160 -17.066264 6 C px
101 -15.718964 4 C s 43 14.174309 2 C s
161 -9.826937 6 C py 189 -8.451331 7 C px
Vector 64 Occ=0.000000D+00 E= 4.129842D-01
MO Center= 3.5D-01, 1.1D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.060631 7 C s 72 -28.527855 3 C s
43 -25.784371 2 C s 132 25.388010 5 C py
102 -22.786783 4 C px 159 20.059932 6 C s
160 19.014757 6 C px 130 -14.078906 5 C s
74 -11.112641 3 C py 44 -6.423360 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160465D-01
MO Center= 9.7D-01, 1.1D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.798547 4 C s 102 -13.472620 4 C px
159 -13.346738 6 C s 73 -12.694561 3 C px
43 -11.957359 2 C s 131 10.867926 5 C px
72 -10.494057 3 C s 130 9.970062 5 C s
188 9.051471 7 C s 256 8.374842 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225350D-01
MO Center= -3.0D-01, 1.4D+00, 4.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.820946 5 C s 103 20.241600 4 C py
188 -18.683819 7 C s 74 -16.861495 3 C py
72 -14.939159 3 C s 159 14.137344 6 C s
189 -10.801179 7 C px 256 -9.196686 11 H s
160 -9.073671 6 C px 43 -8.431829 2 C s
Vector 67 Occ=0.000000D+00 E= 4.357165D-01
MO Center= 6.5D-01, 2.3D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.544621 5 C s 43 25.936804 2 C s
72 -24.048898 3 C s 159 -21.446030 6 C s
73 -16.953799 3 C px 131 -15.618242 5 C px
45 -12.040152 2 C py 188 -11.806406 7 C s
102 -9.250371 4 C px 44 9.003523 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440180D-01
MO Center= 9.7D-01, -4.4D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.387868 5 C s 188 -13.881266 7 C s
43 12.595618 2 C s 159 -11.790563 6 C s
161 -11.706995 6 C py 131 -11.428255 5 C px
276 -8.165490 13 H s 45 -6.325409 2 C py
44 6.056619 2 C px 266 5.784760 12 H s
Vector 69 Occ=0.000000D+00 E= 4.543266D-01
MO Center= -1.3D-01, -1.6D+00, -4.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.767115 5 C s 72 -20.442926 3 C s
43 17.834453 2 C s 101 -15.915463 4 C s
132 13.223880 5 C py 102 -11.747003 4 C px
188 -11.387856 7 C s 44 10.361124 2 C px
131 -9.979619 5 C px 160 9.927732 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813457D-01
MO Center= -1.7D+00, -3.2D-01, 1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.092494 1 O s 130 -6.471726 5 C s
43 -5.057175 2 C s 235 -4.733141 9 H s
72 3.540696 3 C s 132 -3.387484 5 C py
102 3.272431 4 C px 103 -3.113900 4 C py
190 -2.647122 7 C py 217 2.609967 8 O s
Vector 71 Occ=0.000000D+00 E= 4.815126D-01
MO Center= -1.0D+00, -1.7D+00, 5.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.102488 7 C pz 46 -6.231769 2 C pz
162 -3.344122 6 C pz 220 -3.004797 8 O pz
75 2.934853 3 C pz 133 1.790749 5 C pz
17 1.698737 1 O pz 104 -1.640656 4 C pz
216 0.686178 8 O pz 44 -0.641850 2 C px
Vector 72 Occ=0.000000D+00 E= 4.910587D-01
MO Center= -1.3D+00, -5.4D-01, 9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.127650 2 C s 101 -28.646578 4 C s
160 25.569504 6 C px 132 20.099786 5 C py
189 17.718774 7 C px 188 16.357711 7 C s
72 -16.232773 3 C s 190 -12.836437 7 C py
159 -10.867602 6 C s 14 -9.116801 1 O s
Vector 73 Occ=0.000000D+00 E= 4.971059D-01
MO Center= 7.1D-04, -9.1D-01, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.933737 4 C s 159 -39.689547 6 C s
103 -18.308895 4 C py 130 -15.888232 5 C s
188 14.208065 7 C s 189 14.233492 7 C px
45 -13.461782 2 C py 132 -13.159360 5 C py
161 -9.072683 6 C py 43 -7.722519 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061071D-01
MO Center= 4.7D-01, 1.8D-01, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.217508 2 C s 101 -27.965150 4 C s
188 -24.564371 7 C s 130 22.821684 5 C s
131 -13.290163 5 C px 103 9.644807 4 C py
190 -6.818662 7 C py 102 6.412802 4 C px
44 6.272746 2 C px 266 5.589482 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236296D-01
MO Center= 2.1D-02, -6.8D-03, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.712568 5 C s 188 -13.657827 7 C s
161 -13.304572 6 C py 189 -9.762461 7 C px
44 9.565455 2 C px 73 -7.848116 3 C px
101 6.525012 4 C s 45 -5.393780 2 C py
190 5.078988 7 C py 276 -4.857971 13 H s
Vector 76 Occ=0.000000D+00 E= 5.451177D-01
MO Center= 2.8D-01, -2.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.930956 7 C s 159 -20.052082 6 C s
101 19.690163 4 C s 189 12.752842 7 C px
73 -10.019400 3 C px 72 -9.764048 3 C s
45 -7.878016 2 C py 160 7.669123 6 C px
217 -5.504160 8 O s 102 -4.981268 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595649D-01
MO Center= 3.9D-01, 2.0D-01, -5.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.038874 7 C s 43 -30.250250 2 C s
130 -29.623474 5 C s 159 13.671543 6 C s
101 11.286675 4 C s 132 10.925780 5 C py
161 10.838367 6 C py 44 -9.971430 2 C px
72 -9.558376 3 C s 102 -9.282315 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703577D-01
MO Center= -1.8D-01, -7.6D-01, -2.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.111536 2 C s 159 -34.478981 6 C s
188 -14.695657 7 C s 189 14.153148 7 C px
190 -10.212946 7 C py 130 9.008755 5 C s
45 -7.448744 2 C py 132 -6.569232 5 C py
102 5.960949 4 C px 126 5.646660 5 C s
Vector 79 Occ=0.000000D+00 E= 5.959192D-01
MO Center= -2.1D-01, -2.5D-01, -1.2D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.104274 3 C s 14 -5.931894 1 O s
131 4.826453 5 C px 217 4.807757 8 O s
103 -4.416065 4 C py 39 4.278836 2 C s
74 4.285777 3 C py 43 4.150280 2 C s
44 -4.159267 2 C px 73 3.274657 3 C px
Vector 80 Occ=0.000000D+00 E= 6.008076D-01
MO Center= 6.2D-01, 2.4D-01, -7.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.118894 4 C s 43 -12.688372 2 C s
155 7.630662 6 C s 188 7.572915 7 C s
130 -7.375106 5 C s 184 6.034729 7 C s
68 -5.999394 3 C s 159 -5.348514 6 C s
217 -4.951575 8 O s 72 3.786050 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141944D-01
MO Center= 3.4D-01, 3.0D-01, -4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.373753 2 C s 72 -8.463386 3 C s
189 7.899326 7 C px 14 -7.776042 1 O s
184 7.781276 7 C s 68 7.386292 3 C s
159 -6.485860 6 C s 160 6.205503 6 C px
39 6.044759 2 C s 130 5.822450 5 C s
Vector 82 Occ=0.000000D+00 E= 6.342972D-01
MO Center= 8.1D-01, 6.8D-01, -9.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.492168 2 C s 159 -7.673789 6 C s
160 7.026448 6 C px 101 -6.641023 4 C s
130 -5.671631 5 C s 189 5.465040 7 C px
131 -4.744845 5 C px 72 4.581529 3 C s
190 -4.275760 7 C py 74 4.093114 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418574D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.915388 2 C pz 75 -0.676403 3 C pz
142 0.493822 5 C dxz 115 0.455327 4 C dyz
17 -0.387175 1 O pz 55 -0.368469 2 C dxz
173 -0.361118 6 C dyz 100 0.327584 4 C pz
84 -0.317222 3 C dxz 43 0.311296 2 C s
Vector 84 Occ=0.000000D+00 E= 6.553475D-01
MO Center= -5.3D-02, 6.4D-01, -1.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.395753 3 C s 159 14.389836 6 C s
101 -14.150163 4 C s 188 -13.330565 7 C s
73 8.290458 3 C px 102 7.730004 4 C px
160 -7.622189 6 C px 97 7.276338 4 C s
189 -7.090391 7 C px 68 -6.658756 3 C s
Vector 85 Occ=0.000000D+00 E= 6.751046D-01
MO Center= 3.0D-01, 5.8D-01, -4.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.486535 6 C s 101 -11.370589 4 C s
126 11.005087 5 C s 97 -9.584763 4 C s
73 8.338699 3 C px 68 7.473234 3 C s
155 -6.599134 6 C s 103 5.806048 4 C py
130 -5.204416 5 C s 72 4.922741 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805616D-01
MO Center= 7.8D-02, 1.0D+00, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.912579 3 C pz 75 -0.640864 3 C pz
67 -0.585019 3 C pz 42 0.570191 2 C pz
100 0.534639 4 C pz 38 -0.405512 2 C pz
96 -0.400881 4 C pz 191 -0.323195 7 C pz
183 -0.243415 7 C pz 162 0.236891 6 C pz
Vector 87 Occ=0.000000D+00 E= 6.955540D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.197956 3 C pz 46 -1.080136 2 C pz
129 1.046341 5 C pz 191 0.888405 7 C pz
162 -0.701267 6 C pz 71 -0.681967 3 C pz
158 0.632487 6 C pz 125 -0.574922 5 C pz
43 -0.526406 2 C s 154 -0.432086 6 C pz
Vector 88 Occ=0.000000D+00 E= 6.977178D-01
MO Center= -2.4D-01, 2.2D-01, -1.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.472732 2 C s 159 -17.121756 6 C s
101 -14.661621 4 C s 189 13.036385 7 C px
130 -11.620370 5 C s 160 10.245526 6 C px
190 -8.357562 7 C py 73 8.071049 3 C px
161 7.716073 6 C py 126 -7.623756 5 C s
Vector 89 Occ=0.000000D+00 E= 7.224064D-01
MO Center= 6.7D-01, 2.1D-01, -7.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.235730 4 C pz 162 0.925705 6 C pz
104 -0.806145 4 C pz 158 -0.726724 6 C pz
191 -0.608841 7 C pz 42 -0.595126 2 C pz
187 -0.553702 7 C pz 96 -0.525458 4 C pz
46 0.508573 2 C pz 71 -0.348478 3 C pz
Vector 90 Occ=0.000000D+00 E= 7.305306D-01
MO Center= 1.4D-01, 8.0D-01, -3.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.538373 3 C s 132 -17.142527 5 C py
102 14.379828 4 C px 188 -14.208975 7 C s
159 -13.397368 6 C s 160 -10.993083 6 C px
130 -8.757920 5 C s 103 -8.295956 4 C py
101 7.526614 4 C s 74 7.213479 3 C py
Vector 91 Occ=0.000000D+00 E= 7.336968D-01
MO Center= 2.3D-01, 3.7D-01, -4.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.874420 6 C s 101 -16.171674 4 C s
130 -15.818231 5 C s 43 -15.114403 2 C s
72 14.044319 3 C s 45 11.353331 2 C py
73 11.124446 3 C px 68 -10.869874 3 C s
155 -10.379486 6 C s 189 -9.205712 7 C px
Vector 92 Occ=0.000000D+00 E= 7.532580D-01
MO Center= 4.6D-01, 3.5D-01, -6.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.980840 7 C s 130 -30.947731 5 C s
43 -27.510757 2 C s 101 24.270592 4 C s
39 12.990870 2 C s 44 -10.973829 2 C px
103 -9.469081 4 C py 131 8.839532 5 C px
126 8.468640 5 C s 189 7.540831 7 C px
Vector 93 Occ=0.000000D+00 E= 7.593835D-01
MO Center= -6.3D-01, 3.3D-01, 3.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.401500 3 C pz 46 1.337577 2 C pz
104 1.126489 4 C pz 187 -0.804308 7 C pz
71 0.657386 3 C pz 100 -0.617305 4 C pz
133 -0.597223 5 C pz 242 0.580125 9 H pz
158 0.509701 6 C pz 17 -0.374489 1 O pz
Vector 94 Occ=0.000000D+00 E= 7.733522D-01
MO Center= 2.2D-01, 3.4D-01, -4.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.444172 2 C pz 158 -1.228015 6 C pz
162 1.186815 6 C pz 71 -1.133772 3 C pz
133 -0.877500 5 C pz 75 0.685298 3 C pz
129 0.636349 5 C pz 191 -0.538949 7 C pz
57 0.521495 2 C dyz 46 -0.503354 2 C pz
Vector 95 Occ=0.000000D+00 E= 7.771066D-01
MO Center= 1.1D+00, 4.2D-01, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.223182 5 C pz 104 2.094914 4 C pz
129 1.631175 5 C pz 162 1.629036 6 C pz
75 -1.549075 3 C pz 100 -1.466198 4 C pz
71 0.963678 3 C pz 46 0.893030 2 C pz
158 -0.871478 6 C pz 191 -0.824888 7 C pz
Vector 96 Occ=0.000000D+00 E= 7.836326D-01
MO Center= 1.2D+00, 2.9D-01, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.529259 5 C s 188 -20.479027 7 C s
159 14.651767 6 C s 97 12.850835 4 C s
189 -10.113242 7 C px 101 -9.825511 4 C s
160 -9.439203 6 C px 126 -8.333252 5 C s
103 7.344870 4 C py 39 6.124810 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006705D-01
MO Center= 7.5D-01, 1.0D+00, -8.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.549391 2 C s 188 -29.258967 7 C s
130 24.547535 5 C s 101 -21.516578 4 C s
97 14.281603 4 C s 131 -13.280816 5 C px
126 -11.240083 5 C s 74 10.184875 3 C py
39 -9.971907 2 C s 159 -9.431916 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063647D-01
MO Center= 1.0D+00, 9.8D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.225654 2 C s 102 12.313349 4 C px
72 11.326375 3 C s 188 -11.008026 7 C s
132 -10.415533 5 C py 126 8.515800 5 C s
160 -7.419978 6 C px 255 -6.449994 11 H s
43 6.250067 2 C s 103 6.173482 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159219D-01
MO Center= 1.2D+00, 5.7D-01, -2.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.521567 6 C s 72 24.462145 3 C s
130 -23.986163 5 C s 73 17.714439 3 C px
43 -15.364462 2 C s 131 14.083962 5 C px
101 -13.388358 4 C s 160 -12.636926 6 C px
45 12.093797 2 C py 155 -12.018397 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161715D-01
MO Center= 2.5D-01, -1.2D-01, 3.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.099749 6 C s 72 4.493494 3 C s
130 -4.253438 5 C s 73 3.085378 3 C px
101 -2.572999 4 C s 43 -2.535010 2 C s
131 2.352539 5 C px 155 -2.236994 6 C s
45 2.174384 2 C py 102 2.158586 4 C px
Vector 101 Occ=0.000000D+00 E= 8.264501D-01
MO Center= 9.4D-01, 1.5D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.464166 2 C s 159 -16.042836 6 C s
160 15.096311 6 C px 101 -11.298156 4 C s
68 -10.666391 3 C s 184 -8.303668 7 C s
39 8.228907 2 C s 189 8.068547 7 C px
132 7.651606 5 C py 44 7.115167 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323861D-01
MO Center= 1.7D-01, -4.4D-01, -3.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.185265 7 C s 101 12.085133 4 C s
159 -8.892546 6 C s 126 7.684862 5 C s
39 -6.999596 2 C s 188 6.803328 7 C s
130 -6.592904 5 C s 103 -6.360900 4 C py
217 -5.795640 8 O s 161 -5.395038 6 C py
Vector 103 Occ=0.000000D+00 E= 8.586333D-01
MO Center= 6.8D-01, 3.4D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.813621 6 C pz 42 0.750647 2 C pz
187 -0.752395 7 C pz 71 -0.740966 3 C pz
46 0.528577 2 C pz 242 0.481784 9 H pz
173 0.465787 6 C dyz 262 0.459948 11 H pz
17 -0.430441 1 O pz 202 0.398537 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747631D-01
MO Center= 7.8D-01, 8.2D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.983856 3 C pz 187 0.712227 7 C pz
42 -0.694061 2 C pz 75 -0.604747 3 C pz
129 -0.603211 5 C pz 272 0.603009 12 H pz
84 0.469640 3 C dxz 46 0.446752 2 C pz
100 -0.368330 4 C pz 252 -0.369275 10 H pz
Vector 105 Occ=0.000000D+00 E= 8.794163D-01
MO Center= 4.9D-01, 1.7D-02, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.474144 7 C s 72 -11.980695 3 C s
130 -11.280819 5 C s 43 -10.603778 2 C s
132 10.242998 5 C py 68 9.361496 3 C s
102 -8.835421 4 C px 160 8.309468 6 C px
101 7.265737 4 C s 184 -6.986507 7 C s
Vector 106 Occ=0.000000D+00 E= 9.042108D-01
MO Center= -1.0D-01, -1.5D-01, -9.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.089525 7 C s 155 12.621121 6 C s
39 -9.243980 2 C s 72 7.951961 3 C s
132 -7.159794 5 C py 160 -6.025943 6 C px
68 5.663440 3 C s 189 -5.542399 7 C px
130 5.471927 5 C s 102 5.247818 4 C px
Vector 107 Occ=0.000000D+00 E= 9.167358D-01
MO Center= -3.5D-01, 5.5D-01, 8.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.906078 6 C pz 187 -0.881452 7 C pz
242 -0.749019 9 H pz 100 -0.682619 4 C pz
46 -0.660825 2 C pz 55 0.506142 2 C dxz
262 0.490655 11 H pz 200 0.479250 7 C dxz
191 0.424300 7 C pz 162 -0.398174 6 C pz
Vector 108 Occ=0.000000D+00 E= 9.367687D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.216055 4 C s 155 10.047977 6 C s
159 -9.772989 6 C s 126 -9.530427 5 C s
39 8.671279 2 C s 72 8.557374 3 C s
68 -8.312364 3 C s 103 -8.274931 4 C py
132 -7.283924 5 C py 184 -7.163096 7 C s
Vector 109 Occ=0.000000D+00 E= 9.510538D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.554779 2 C s 72 -8.867805 3 C s
184 -8.621243 7 C s 159 8.570285 6 C s
101 -8.377432 4 C s 68 -7.655709 3 C s
132 7.476652 5 C py 41 7.390552 2 C py
97 7.335487 4 C s 128 -6.934297 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602868D-01
MO Center= 2.1D-01, 3.7D-02, -3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.711791 2 C dxz 202 0.652688 7 C dyz
282 0.609254 13 H pz 252 0.547028 10 H pz
113 0.454165 4 C dxz 144 0.409785 5 C dyz
57 -0.318088 2 C dyz 158 -0.317680 6 C pz
173 0.291016 6 C dyz 115 -0.263679 4 C dyz
Vector 111 Occ=0.000000D+00 E= 9.878899D-01
MO Center= 1.4D-01, 1.5D-01, -3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.445187 4 C s 43 -7.580851 2 C s
68 4.461162 3 C s 159 -4.402513 6 C s
41 -3.968941 2 C py 184 -3.949869 7 C s
132 -3.375570 5 C py 161 -3.330366 6 C py
103 -3.129708 4 C py 155 3.027585 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010245D+00
MO Center= 3.9D-02, 3.1D-01, -2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.233255 4 C s 159 -16.100239 6 C s
184 10.310665 7 C s 39 10.222107 2 C s
73 -9.810042 3 C px 130 9.656493 5 C s
72 -9.046252 3 C s 45 -7.108092 2 C py
161 -6.202568 6 C py 102 -5.644422 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042210D+00
MO Center= 2.2D-01, 3.6D-01, -4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.535477 2 C pz 71 -1.479947 3 C pz
187 -1.484598 7 C pz 158 1.128829 6 C pz
100 0.906550 4 C pz 86 0.850962 3 C dyz
129 -0.810027 5 C pz 171 -0.768648 6 C dxz
113 -0.488524 4 C dxz 144 0.486149 5 C dyz
Vector 114 Occ=0.000000D+00 E= 1.067655D+00
MO Center= -3.9D-01, 5.4D-01, 1.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.760918 2 C s 39 8.262138 2 C s
189 8.140714 7 C px 188 7.393082 7 C s
160 6.768234 6 C px 159 -6.517794 6 C s
101 -6.305495 4 C s 41 -6.134536 2 C py
69 -5.882070 3 C px 14 -5.561010 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095250D+00
MO Center= -1.2D-01, -4.9D-01, -9.1D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.041916 5 C s 185 12.947608 7 C px
41 -12.581782 2 C py 188 -12.576185 7 C s
43 10.764489 2 C s 159 -9.475150 6 C s
68 8.440411 3 C s 155 -7.199644 6 C s
39 6.079833 2 C s 184 -5.674509 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111460D+00
MO Center= 6.8D-02, 1.6D-01, -2.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.312127 4 C s 43 -8.291069 2 C s
186 -7.157781 7 C py 130 -6.894333 5 C s
188 6.111827 7 C s 217 -5.974833 8 O s
157 4.642214 6 C py 99 4.499480 4 C py
155 3.627055 6 C s 103 -3.354130 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125495D+00
MO Center= -2.7D-02, 2.2D-01, -1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.856909 2 C s 101 -10.728007 4 C s
68 9.906368 3 C s 40 -9.260773 2 C px
14 -8.748713 1 O s 130 7.979123 5 C s
103 5.474303 4 C py 70 -5.408128 3 C py
157 5.343624 6 C py 72 -5.207176 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151395D+00
MO Center= 9.8D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.035240 4 C dxz 158 1.032062 6 C pz
142 0.943661 5 C dxz 71 0.909792 3 C pz
144 0.752046 5 C dyz 252 -0.744777 10 H pz
262 -0.621254 11 H pz 282 -0.583923 13 H pz
202 0.545729 7 C dyz 115 0.539323 4 C dyz
Vector 119 Occ=0.000000D+00 E= 1.164913D+00
MO Center= 1.9D-01, 2.4D-01, -3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.833741 4 C s 39 8.035900 2 C s
97 -7.355229 4 C s 186 -7.148522 7 C py
159 -5.541588 6 C s 184 -5.487579 7 C s
41 -4.722989 2 C py 188 4.562857 7 C s
40 3.967742 2 C px 43 -3.823343 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184407D+00
MO Center= 1.1D+00, 6.2D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.763510 5 C pz 158 -1.494753 6 C pz
200 1.168103 7 C dxz 272 -0.993166 12 H pz
55 0.927742 2 C dxz 100 -0.883256 4 C pz
115 0.706895 4 C dyz 42 0.694998 2 C pz
84 0.685990 3 C dxz 86 0.688990 3 C dyz
Vector 121 Occ=0.000000D+00 E= 1.202218D+00
MO Center= 8.5D-01, 1.1D+00, -9.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.195951 4 C pz 71 -1.734681 3 C pz
129 -1.473859 5 C pz 171 0.985643 6 C dxz
262 -0.909403 11 H pz 144 -0.815895 5 C dyz
57 0.784518 2 C dyz 104 -0.763749 4 C pz
42 0.720870 2 C pz 75 0.694479 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226371D+00
MO Center= -4.3D-01, 2.1D-01, 1.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.475170 7 C s 184 8.403329 7 C s
130 -7.861171 5 C s 14 -6.597869 1 O s
44 -5.942113 2 C px 126 5.943100 5 C s
186 5.243172 7 C py 189 5.191827 7 C px
10 4.880875 1 O s 72 -4.883045 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241415D+00
MO Center= -1.7D+00, -3.0D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.795364 4 C s 155 10.389041 6 C s
43 -10.017493 2 C s 72 -9.870815 3 C s
126 -7.969694 5 C s 188 7.862984 7 C s
68 -7.559209 3 C s 159 7.393520 6 C s
14 7.017561 1 O s 132 6.235155 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245309D+00
MO Center= 2.1D-01, -5.5D-02, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.299322 2 C pz 187 -1.151565 7 C pz
57 -1.093679 2 C dyz 202 -1.056402 7 C dyz
158 1.020130 6 C pz 282 -0.951476 13 H pz
191 -0.889379 7 C pz 115 -0.799588 4 C dyz
173 -0.802447 6 C dyz 17 -0.754087 1 O pz
Vector 125 Occ=0.000000D+00 E= 1.268730D+00
MO Center= 1.0D+00, 5.0D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.794173 3 C s 97 -8.798522 4 C s
43 7.805366 2 C s 130 7.169260 5 C s
188 -5.700915 7 C s 186 -4.406890 7 C py
184 -4.072124 7 C s 98 3.994573 4 C px
41 -3.942666 2 C py 128 3.911828 5 C py
Vector 126 Occ=0.000000D+00 E= 1.272947D+00
MO Center= -1.8D+00, -7.1D-03, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.011367 1 O pz 46 1.578971 2 C pz
17 -1.250856 1 O pz 42 -0.782100 2 C pz
9 -0.729499 1 O pz 84 -0.674868 3 C dxz
75 -0.662459 3 C pz 191 -0.551575 7 C pz
216 0.530959 8 O pz 55 0.448249 2 C dxz
Vector 127 Occ=0.000000D+00 E= 1.279081D+00
MO Center= -1.0D-01, -8.4D-01, -1.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.053258 3 C s 126 29.214948 5 C s
155 -29.189581 6 C s 97 -28.879861 4 C s
39 -28.381910 2 C s 184 22.381526 7 C s
40 -13.798251 2 C px 127 -13.837602 5 C px
70 -12.642996 3 C py 99 12.264775 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295345D+00
MO Center= -7.3D-02, -7.6D-02, -1.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.780767 7 C s 39 14.563466 2 C s
188 12.594812 7 C s 43 -12.506111 2 C s
155 11.371468 6 C s 101 10.600759 4 C s
130 -10.301491 5 C s 97 10.158787 4 C s
126 -9.614505 5 C s 68 -9.188503 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310598D+00
MO Center= 5.2D-01, 1.7D-01, -6.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.465207 5 C s 184 21.322349 7 C s
97 -20.265399 4 C s 155 -20.335444 6 C s
68 16.853980 3 C s 39 -16.457672 2 C s
99 10.427117 4 C py 127 -10.307136 5 C px
157 -10.155169 6 C py 101 -8.083212 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346733D+00
MO Center= -6.2D-01, 3.6D-01, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.231711 3 C s 188 10.639629 7 C s
39 -8.111017 2 C s 160 6.835628 6 C px
97 -6.792116 4 C s 132 6.448379 5 C py
72 -6.217744 3 C s 155 -6.091708 6 C s
70 -5.872497 3 C py 10 5.737786 1 O s
Vector 131 Occ=0.000000D+00 E= 1.349888D+00
MO Center= -3.8D-01, 4.9D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.329843 3 C s 155 -9.632783 6 C s
40 -6.944871 2 C px 184 5.832495 7 C s
70 -5.527766 3 C py 185 5.144844 7 C px
44 -4.515659 2 C px 10 -4.439171 1 O s
64 -4.439629 3 C s 14 -4.324662 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357005D+00
MO Center= -7.6D-01, -1.7D+00, 5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.074132 7 C pz 46 -2.425708 2 C pz
216 2.096765 8 O pz 220 -1.827408 8 O pz
162 -1.389193 6 C pz 202 1.201183 7 C dyz
75 1.053562 3 C pz 55 -0.957329 2 C dxz
17 0.808048 1 O pz 200 0.785055 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378652D+00
MO Center= 7.3D-02, 4.7D-01, -2.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.035120 4 C s 184 -11.097843 7 C s
43 10.157157 2 C s 101 -8.722544 4 C s
10 7.443394 1 O s 39 -7.461965 2 C s
69 -6.369881 3 C px 40 5.637303 2 C px
155 -4.894815 6 C s 68 -4.274223 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385638D+00
MO Center= 5.2D-01, 2.3D-01, -6.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.305131 2 C s 126 16.343764 5 C s
159 -12.917184 6 C s 39 -9.148021 2 C s
160 4.838871 6 C px 189 4.701917 7 C px
99 4.403335 4 C py 127 -4.374187 5 C px
97 -4.135465 4 C s 130 -4.098608 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402920D+00
MO Center= 5.4D-01, 8.1D-02, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.622994 4 C dxz 173 1.441212 6 C dyz
200 1.422468 7 C dxz 171 1.341495 6 C dxz
84 1.233344 3 C dxz 115 -0.926826 4 C dyz
71 0.796922 3 C pz 187 0.652652 7 C pz
129 -0.575404 5 C pz 86 0.527936 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415770D+00
MO Center= 2.2D-01, 1.7D-01, -4.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.898698 5 C dyz 57 1.782526 2 C dyz
84 1.694068 3 C dxz 158 0.839350 6 C pz
173 0.796689 6 C dyz 115 0.786280 4 C dyz
171 0.689642 6 C dxz 200 -0.674609 7 C dxz
42 0.615217 2 C pz 71 -0.536674 3 C pz
Vector 137 Occ=0.000000D+00 E= 1.427204D+00
MO Center= 2.9D-01, -1.0D-02, -3.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.760257 4 C s 130 8.557092 5 C s
159 -7.989260 6 C s 97 -7.077642 4 C s
126 -6.805994 5 C s 155 5.314944 6 C s
39 4.689141 2 C s 184 -4.430492 7 C s
40 4.396984 2 C px 73 -4.409469 3 C px
Vector 138 Occ=0.000000D+00 E= 1.434999D+00
MO Center= -5.6D-01, -1.6D+00, 3.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.190966 6 C s 43 22.499334 2 C s
189 12.600211 7 C px 160 6.114909 6 C px
190 -5.685701 7 C py 45 -5.594248 2 C py
39 -5.499071 2 C s 97 -5.044508 4 C s
126 3.470004 5 C s 72 -3.403379 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440951D+00
MO Center= 1.1D+00, -3.6D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.807227 5 C s 43 15.643670 2 C s
155 13.973686 6 C s 97 12.871404 4 C s
72 -10.858984 3 C s 159 -10.539936 6 C s
130 9.322202 5 C s 68 -6.964794 3 C s
160 6.901793 6 C px 156 -6.856374 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455843D+00
MO Center= 2.7D-01, 1.0D-01, -4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.654163 5 C dxz 202 1.359629 7 C dyz
42 -1.300482 2 C pz 187 1.245365 7 C pz
191 -1.146664 7 C pz 55 -1.121094 2 C dxz
46 1.081349 2 C pz 57 1.017400 2 C dyz
86 -0.900480 3 C dyz 115 -0.844616 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478649D+00
MO Center= 7.7D-01, 7.9D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.924521 4 C s 68 -10.917255 3 C s
39 10.153843 2 C s 184 -8.972475 7 C s
43 6.200010 2 C s 40 6.091078 2 C px
186 -5.286234 7 C py 101 -4.586587 4 C s
69 -3.662607 3 C px 70 3.614270 3 C py
Vector 142 Occ=0.000000D+00 E= 1.498090D+00
MO Center= 9.3D-01, 3.6D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.960095 5 C s 68 17.568299 3 C s
188 17.009676 7 C s 155 -16.797912 6 C s
97 -16.368674 4 C s 98 13.227442 4 C px
72 -12.944387 3 C s 128 -12.440750 5 C py
43 -12.269565 2 C s 69 11.951119 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501127D+00
MO Center= 7.0D-01, 1.0D+00, -8.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.151463 7 C s 97 -14.576144 4 C s
69 9.874019 3 C px 155 -9.920206 6 C s
41 9.283796 2 C py 43 -9.092443 2 C s
186 7.733913 7 C py 72 -5.991872 3 C s
98 5.810390 4 C px 126 5.799119 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511703D+00
MO Center= 6.9D-01, 4.1D-01, -8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.871653 3 C dyz 171 1.559969 6 C dxz
115 -1.338906 4 C dyz 173 -1.323318 6 C dyz
113 -1.161714 4 C dxz 84 -0.871530 3 C dxz
202 0.807115 7 C dyz 57 0.785757 2 C dyz
282 -0.757576 13 H pz 142 -0.714088 5 C dxz
Vector 145 Occ=0.000000D+00 E= 1.518798D+00
MO Center= 8.6D-01, -3.4D-01, -9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.899237 7 C s 155 -15.194025 6 C s
126 14.658725 5 C s 39 -12.077444 2 C s
186 10.795212 7 C py 159 8.993035 6 C s
188 -8.081870 7 C s 68 -7.165054 3 C s
157 -6.794812 6 C py 41 6.591565 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538619D+00
MO Center= 8.8D-01, 5.5D-01, -9.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.004035 3 C s 97 -19.532562 4 C s
126 17.263333 5 C s 39 -12.665456 2 C s
99 10.366122 4 C py 40 -8.851677 2 C px
70 -8.729831 3 C py 213 6.530799 8 O s
101 6.151526 4 C s 128 6.177158 5 C py
Vector 147 Occ=0.000000D+00 E= 1.555376D+00
MO Center= 2.9D-01, 6.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.566396 2 C s 39 11.355825 2 C s
155 -11.373333 6 C s 159 -9.727776 6 C s
101 -5.897066 4 C s 74 5.713246 3 C py
185 5.490984 7 C px 131 -5.341792 5 C px
189 5.357289 7 C px 102 5.127583 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578916D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.229022 7 C s 39 13.929171 2 C s
68 -10.343091 3 C s 160 9.541748 6 C px
130 -7.986207 5 C s 72 -7.273997 3 C s
10 6.645808 1 O s 40 6.395366 2 C px
132 6.281548 5 C py 126 6.207132 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604422D+00
MO Center= -8.4D-01, 7.2D-01, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.242365 6 C s 186 -9.373661 7 C py
41 -8.492517 2 C py 130 -8.060385 5 C s
184 -7.474112 7 C s 72 6.663181 3 C s
73 6.600300 3 C px 97 -6.121496 4 C s
128 5.740930 5 C py 213 -5.729130 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611838D+00
MO Center= 8.1D-01, 1.7D-02, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.398118 2 C s 186 -12.386979 7 C py
40 11.764016 2 C px 68 -9.725941 3 C s
213 -8.912268 8 O s 184 -8.132847 7 C s
126 7.709886 5 C s 10 7.045473 1 O s
43 -6.702506 2 C s 188 -5.162327 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637791D+00
MO Center= 4.2D-01, 2.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.239699 2 C s 68 -17.311604 3 C s
184 -16.494906 7 C s 43 -10.744125 2 C s
97 10.084483 4 C s 130 -9.902299 5 C s
155 9.811942 6 C s 188 9.111616 7 C s
131 6.976873 5 C px 41 -5.778383 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647229D+00
MO Center= 3.8D-01, 6.7D-02, -5.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.769040 5 C dyz 113 -2.235387 4 C dxz
84 -1.785888 3 C dxz 171 1.672813 6 C dxz
57 -1.627525 2 C dyz 86 -1.591905 3 C dyz
115 1.441373 4 C dyz 173 1.293289 6 C dyz
200 1.066610 7 C dxz 229 0.576598 8 O dxz
Vector 153 Occ=0.000000D+00 E= 1.651543D+00
MO Center= 1.2D-02, 3.9D-01, -1.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.294497 2 C s 188 15.318711 7 C s
184 -15.034315 7 C s 155 14.238581 6 C s
185 -13.720192 7 C px 130 -13.020103 5 C s
156 -10.796889 6 C px 101 9.177627 4 C s
70 8.765547 3 C py 41 8.283089 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668162D+00
MO Center= 3.5D-01, 6.9D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.896339 6 C s 101 -12.453093 4 C s
155 -11.924320 6 C s 68 -10.829735 3 C s
97 10.707531 4 C s 72 9.977476 3 C s
73 8.686183 3 C px 184 7.230770 7 C s
45 7.022189 2 C py 102 6.597516 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700389D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.857380 5 C dxz 115 -2.404413 4 C dyz
173 2.038509 6 C dyz 86 1.483740 3 C dyz
113 -1.329429 4 C dxz 133 1.291324 5 C pz
104 -1.237995 4 C pz 162 -1.220077 6 C pz
84 -1.194435 3 C dxz 191 1.195774 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.714848D+00
MO Center= 9.3D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.752869 2 C s 130 18.665289 5 C s
188 -12.750911 7 C s 97 9.601827 4 C s
159 -8.978787 6 C s 155 8.755519 6 C s
131 -7.920313 5 C px 101 -7.716691 4 C s
126 -7.553805 5 C s 72 -6.514264 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734207D+00
MO Center= 2.2D-01, -1.7D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.097641 7 C s 155 29.720026 6 C s
68 -28.377490 3 C s 39 26.911725 2 C s
126 -26.076127 5 C s 97 21.662497 4 C s
185 -12.195487 7 C px 40 11.134517 2 C px
213 -10.656015 8 O s 101 -10.290873 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817447D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.769398 6 C s 72 6.041951 3 C s
160 -5.038548 6 C px 43 -4.972294 2 C s
73 4.737384 3 C px 45 4.333544 2 C py
131 4.327023 5 C px 130 -4.096752 5 C s
101 -3.393931 4 C s 126 3.289264 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848104D+00
MO Center= -8.4D-02, -1.8D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.295441 2 C s 184 -14.833140 7 C s
126 -10.829767 5 C s 68 -10.740760 3 C s
97 10.779794 4 C s 186 -10.411207 7 C py
188 -8.702944 7 C s 155 8.399913 6 C s
40 7.998402 2 C px 157 7.219090 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899804D+00
MO Center= -2.8D-02, -7.8D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.844740 2 C s 68 -10.936913 3 C s
155 9.664194 6 C s 184 -6.409868 7 C s
186 -6.076493 7 C py 126 -5.905662 5 C s
213 -5.833573 8 O s 101 5.632025 4 C s
40 5.550003 2 C px 97 5.424584 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939070D+00
MO Center= -1.3D+00, -6.8D-01, 9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.398381 1 O dyz 200 -1.194684 7 C dxz
229 1.095984 8 O dxz 171 -1.002561 6 C dxz
242 -0.618747 9 H pz 144 -0.585145 5 C dyz
202 0.530147 7 C dyz 13 0.516957 1 O pz
42 -0.488748 2 C pz 231 -0.452376 8 O dyz
Vector 162 Occ=0.000000D+00 E= 1.944909D+00
MO Center= 4.4D-01, -4.4D-01, -5.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.389730 6 C s 155 -5.783775 6 C s
43 -4.513830 2 C s 68 4.398603 3 C s
126 3.837106 5 C s 39 -3.632817 2 C s
73 3.139472 3 C px 172 3.078336 6 C dyy
97 -2.638371 4 C s 157 -2.609040 6 C py
Vector 163 Occ=0.000000D+00 E= 2.030804D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.734081 7 C s 68 -4.770836 3 C s
132 3.912511 5 C py 160 3.899143 6 C px
72 -3.801854 3 C s 130 -3.816613 5 C s
56 3.686147 2 C dyy 97 3.433134 4 C s
82 -3.385432 3 C dxx 161 3.020933 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075968D+00
MO Center= -1.3D+00, -2.8D-01, 9.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.733562 2 C dxz 26 1.678930 1 O dxz
231 1.025235 8 O dyz 84 -0.786578 3 C dxz
86 0.764244 3 C dyz 13 0.750462 1 O pz
200 0.556580 7 C dxz 113 -0.457329 4 C dxz
216 0.405183 8 O pz 171 0.356237 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.093496D+00
MO Center= 9.6D-01, 7.2D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.313321 6 C s 39 4.775501 2 C s
98 -4.751262 4 C px 186 -4.693043 7 C py
128 4.622289 5 C py 68 -4.573796 3 C s
184 -4.439399 7 C s 69 -4.304471 3 C px
141 4.133821 5 C dxy 112 -3.686544 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104327D+00
MO Center= -9.7D-01, -2.9D-01, 7.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.395168 2 C dyz 200 -1.943621 7 C dxz
171 -1.437637 6 C dxz 28 -1.391867 1 O dyz
84 1.379267 3 C dxz 144 -1.380805 5 C dyz
86 1.211947 3 C dyz 202 1.111030 7 C dyz
113 1.089636 4 C dxz 173 -0.907873 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151393D+00
MO Center= 9.6D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.164572 4 C s 68 -6.599828 3 C s
112 -5.827355 4 C dxy 83 -5.477195 3 C dxy
126 -4.259048 5 C s 141 -3.692900 5 C dxy
69 -3.568243 3 C px 39 3.134358 2 C s
159 -2.996806 6 C s 40 2.718558 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164795D+00
MO Center= 1.5D+00, 6.4D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.291891 5 C s 155 -8.628736 6 C s
97 -7.825897 4 C s 143 5.408864 5 C dyy
130 5.165861 5 C s 68 5.130840 3 C s
157 -5.042161 6 C py 39 -4.525549 2 C s
127 -4.319170 5 C px 99 4.145203 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257955D+00
MO Center= -1.5D-01, -3.9D-01, -5.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.978601 4 C s 43 -9.416674 2 C s
155 9.009132 6 C s 68 -8.611914 3 C s
126 -7.687274 5 C s 40 7.647821 2 C px
97 6.871774 4 C s 188 6.594059 7 C s
186 -5.631964 7 C py 39 5.314950 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366867D+00
MO Center= 3.1D-01, 5.7D-01, -5.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.865678 11 H s 114 -8.671533 4 C dyy
112 -7.544714 4 C dxy 244 -7.393921 10 H s
93 -7.099618 4 C s 97 6.766920 4 C s
83 -6.430903 3 C dxy 85 5.766489 3 C dyy
68 -5.258096 3 C s 64 5.105412 3 C s
Vector 171 Occ=0.000000D+00 E= 2.375012D+00
MO Center= -6.5D-01, -1.1D+00, 4.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.567454 7 C dyz 55 -1.980471 2 C dxz
231 1.637175 8 O dyz 200 1.236092 7 C dxz
216 1.130410 8 O pz 26 -1.066340 1 O dxz
229 1.007518 8 O dxz 173 -0.896577 6 C dyz
86 -0.798510 3 C dyz 171 0.705406 6 C dxz
Vector 172 Occ=0.000000D+00 E= 2.388616D+00
MO Center= -4.0D-01, 1.3D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.807079 5 C dxx 264 -7.645752 12 H s
122 6.988144 5 C s 130 6.951452 5 C s
172 -5.978869 6 C dyy 126 -5.198594 5 C s
114 -5.103482 4 C dyy 274 5.024309 13 H s
151 -4.935784 6 C s 254 4.861169 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506788D+00
MO Center= -9.8D-01, 1.6D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.198659 4 C s 140 9.654642 5 C dxx
10 9.558331 1 O s 43 9.161534 2 C s
264 -8.666456 12 H s 126 -7.901057 5 C s
97 7.570136 4 C s 155 7.225987 6 C s
234 -7.214498 9 H s 274 7.194394 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545496D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.317675 1 O s 130 4.080215 5 C s
126 3.762084 5 C s 72 -3.617427 3 C s
53 -3.300799 2 C dxx 11 3.248384 1 O px
39 -3.208102 2 C s 159 2.819727 6 C s
103 2.688256 4 C py 264 2.642803 12 H s
Vector 175 Occ=0.000000D+00 E= 2.634042D+00
MO Center= -7.8D-01, 4.4D-01, 4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.386181 3 C dxy 68 11.045927 3 C s
130 -10.587476 5 C s 97 -10.170970 4 C s
39 -10.037944 2 C s 126 9.846794 5 C s
244 9.771321 10 H s 112 9.044164 4 C dxy
254 -8.341824 11 H s 155 -8.091952 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701771D+00
MO Center= -5.9D-01, -8.9D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.113002 6 C dxy 10 -7.556785 1 O s
274 7.313331 13 H s 199 6.683650 7 C dxy
126 -6.124454 5 C s 264 -5.829054 12 H s
140 5.741768 5 C dxx 155 5.188226 6 C s
172 -4.098357 6 C dyy 188 3.906733 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797511D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628120 3 C pz 38 0.609796 2 C pz
125 0.601985 5 C pz 96 0.583105 4 C pz
63 -0.568673 3 C pz 183 0.564797 7 C pz
121 -0.553505 5 C pz 92 -0.536419 4 C pz
34 -0.532143 2 C pz 154 0.486922 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813644D+00
MO Center= -9.1D-01, -1.1D+00, 6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.594299 6 C s 43 7.494671 2 C s
188 -7.000996 7 C s 159 -5.724397 6 C s
199 5.143413 7 C dxy 213 -4.845365 8 O s
126 -4.769180 5 C s 68 -4.454913 3 C s
170 4.438902 6 C dxy 40 3.857332 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835727D+00
MO Center= -8.1D-01, -1.4D+00, 5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.448829 8 O s 186 6.485610 7 C py
39 -5.315679 2 C s 10 -5.236192 1 O s
215 4.710634 8 O py 180 -4.366444 7 C s
201 -4.273722 7 C dyy 40 -4.202978 2 C px
185 3.925211 7 C px 72 3.622759 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946372D+00
MO Center= -1.5D+00, 8.6D-02, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.376475 6 C s 101 6.275406 4 C s
188 6.094305 7 C s 189 4.498137 7 C px
68 3.304957 3 C s 54 -3.024082 2 C dxy
44 -2.759861 2 C px 201 -2.733069 7 C dyy
130 -2.646173 5 C s 213 2.621995 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973833D+00
MO Center= 1.1D+00, 7.1D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.256082 5 C pz 67 -1.077325 3 C pz
121 -0.933398 5 C pz 63 0.795351 3 C pz
113 -0.557684 4 C dxz 154 0.415758 6 C pz
57 0.405224 2 C dyz 173 -0.370237 6 C dyz
200 -0.362533 7 C dxz 129 -0.352465 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990508D+00
MO Center= 1.1D+00, 7.8D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.348263 4 C pz 92 -0.992114 4 C pz
154 -0.919006 6 C pz 144 -0.709572 5 C dyz
150 0.679540 6 C pz 84 -0.546177 3 C dxz
38 -0.467465 2 C pz 100 -0.353898 4 C pz
34 0.336245 2 C pz 125 0.321640 5 C pz
Vector 183 Occ=0.000000D+00 E= 2.991583D+00
MO Center= 1.3D+00, 9.6D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.045725 5 C s 254 3.251687 11 H s
264 3.034338 12 H s 213 -2.863187 8 O s
101 2.786849 4 C s 184 2.761386 7 C s
244 2.530168 10 H s 40 -2.366609 2 C px
10 -2.298332 1 O s 274 1.933132 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013953D+00
MO Center= 5.7D-02, 1.1D-03, -2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.259469 2 C pz 154 -0.976591 6 C pz
34 -0.895088 2 C pz 150 0.728167 6 C pz
67 -0.533137 3 C pz 200 0.447009 7 C dxz
84 0.440262 3 C dxz 183 0.419562 7 C pz
86 0.407046 3 C dyz 63 0.389608 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066577D+00
MO Center= -1.2D-01, -4.3D-01, -8.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.478368 7 C pz 179 -1.011605 7 C pz
231 -0.653500 8 O dyz 67 -0.647494 3 C pz
187 -0.644060 7 C pz 57 0.639428 2 C dyz
200 -0.597269 7 C dxz 38 -0.587929 2 C pz
125 -0.487217 5 C pz 42 0.475562 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135818D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.932936 2 C s 186 -3.901179 7 C py
264 3.721681 12 H s 184 -3.476189 7 C s
244 -3.318284 10 H s 127 -3.115300 5 C px
130 2.896129 5 C s 274 2.878891 13 H s
254 -2.832248 11 H s 40 2.632482 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163829D+00
MO Center= 2.6D-01, 2.3D-01, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.719142 2 C s 159 -6.763103 6 C s
189 4.300987 7 C px 160 3.575235 6 C px
155 2.910210 6 C s 190 -2.608169 7 C py
101 -2.275357 4 C s 186 -1.978158 7 C py
45 -1.887082 2 C py 274 1.858530 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201274D+00
MO Center= 1.1D+00, 5.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.898246 6 C s 68 5.670469 3 C s
70 -3.825741 3 C py 244 3.785380 10 H s
274 3.699904 13 H s 157 3.602459 6 C py
39 -3.137977 2 C s 127 2.928312 5 C px
126 -2.900119 5 C s 254 -2.717705 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254020D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.829371 5 C dyz 51 0.787229 2 C dyz
78 -0.686274 3 C dxz 107 0.674981 4 C dxz
165 -0.624338 6 C dxz 194 0.618645 7 C dxz
57 -0.518369 2 C dyz 80 -0.517829 3 C dyz
144 -0.469118 5 C dyz 109 -0.460783 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266742D+00
MO Center= 6.5D-01, 3.6D-01, -7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760395 5 C dxz 183 0.723106 7 C pz
109 0.651667 4 C dyz 167 -0.615916 6 C dyz
49 -0.607636 2 C dxz 80 0.572751 3 C dyz
84 0.496836 3 C dxz 107 0.469158 4 C dxz
142 -0.469045 5 C dxz 179 -0.465126 7 C pz
Vector 191 Occ=0.000000D+00 E= 3.298168D+00
MO Center= 6.6D-01, 3.5D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928423 5 C pz 154 0.885550 6 C pz
67 -0.876828 3 C pz 38 0.872451 2 C pz
96 0.851302 4 C pz 115 -0.794156 4 C dyz
202 -0.760777 7 C dyz 173 0.743620 6 C dyz
55 0.708105 2 C dxz 142 0.708282 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328364D+00
MO Center= -4.2D-01, 5.2D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.992128 1 O s 43 5.556225 2 C s
159 -4.845488 6 C s 213 4.107726 8 O s
14 -3.022508 1 O s 68 -2.558910 3 C s
189 1.917355 7 C px 27 -1.756882 1 O dyy
45 -1.728576 2 C py 29 -1.645502 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408020D+00
MO Center= 4.8D-01, 2.5D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.427700 4 C s 10 2.379823 1 O s
159 -2.372118 6 C s 43 1.983007 2 C s
155 -1.659027 6 C s 184 -1.527565 7 C s
101 1.502549 4 C s 213 1.477265 8 O s
72 1.224873 3 C s 132 -1.115827 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424826D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.769250 8 O s 10 4.596074 1 O s
43 4.285141 2 C s 126 3.657470 5 C s
159 -2.543108 6 C s 157 -2.230313 6 C py
14 -2.181080 1 O s 186 2.129199 7 C py
39 -1.908206 2 C s 189 1.880006 7 C px
Vector 195 Occ=0.000000D+00 E= 3.479188D+00
MO Center= 7.0D-01, 2.2D-01, -8.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.971931 2 C s 68 -4.855835 3 C s
184 3.649966 7 C s 213 2.476154 8 O s
70 2.439646 3 C py 160 2.228457 6 C px
101 -2.125928 4 C s 97 2.002996 4 C s
131 -1.827495 5 C px 186 1.783108 7 C py
Vector 196 Occ=0.000000D+00 E= 3.482308D+00
MO Center= 8.1D-01, 4.9D-01, -9.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.926061 6 C dyz 78 -0.802433 3 C dxz
113 -0.733601 4 C dxz 136 -0.733923 5 C dxz
142 0.711620 5 C dxz 80 0.628019 3 C dyz
107 0.593648 4 C dxz 173 -0.595315 6 C dyz
86 -0.514902 3 C dyz 84 0.498979 3 C dxz
Vector 197 Occ=0.000000D+00 E= 3.489940D+00
MO Center= -1.3D-01, -5.5D-01, -7.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.858378 8 O s 155 11.378964 6 C s
39 9.538067 2 C s 68 -9.426252 3 C s
126 -8.890228 5 C s 188 -8.220459 7 C s
43 8.112110 2 C s 186 -7.153734 7 C py
184 -7.063050 7 C s 40 5.550629 2 C px
Vector 198 Occ=0.000000D+00 E= 3.491692D+00
MO Center= 7.0D-01, 5.7D-01, -8.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.910160 4 C dyz 109 0.881648 4 C dyz
138 -0.848095 5 C dyz 213 0.852123 8 O s
155 -0.821378 6 C s 86 0.743953 3 C dyz
39 -0.696119 2 C s 51 0.684673 2 C dyz
49 0.661382 2 C dxz 68 0.652496 3 C s
Vector 199 Occ=0.000000D+00 E= 3.504151D+00
MO Center= 3.2D-01, 2.6D-01, -4.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.528471 1 O s 43 7.357170 2 C s
97 6.884313 4 C s 184 -6.540833 7 C s
68 -5.563771 3 C s 40 5.040859 2 C px
155 4.726405 6 C s 213 -4.738801 8 O s
159 -4.339728 6 C s 69 -3.571797 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535111D+00
MO Center= 3.4D-01, -1.5D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.958516 6 C dxz 196 -0.844998 7 C dyz
51 0.803623 2 C dyz 57 -0.798459 2 C dyz
171 -0.711223 6 C dxz 194 -0.616135 7 C dxz
202 0.613212 7 C dyz 187 -0.581693 7 C pz
80 -0.548029 3 C dyz 138 -0.520201 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562687D+00
MO Center= 6.5D-01, 6.6D-01, -7.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.391449 2 C s 213 -5.291581 8 O s
186 -4.557842 7 C py 40 4.499261 2 C px
43 4.225134 2 C s 184 -4.232343 7 C s
126 -4.116845 5 C s 10 3.799565 1 O s
70 3.363327 3 C py 68 -2.925640 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566928D+00
MO Center= 4.8D-01, 4.0D-01, -6.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.709306 4 C s 39 5.379683 2 C s
97 4.603463 4 C s 126 -4.579707 5 C s
10 3.919803 1 O s 159 3.326585 6 C s
43 2.859457 2 C s 155 -2.554596 6 C s
14 -2.454060 1 O s 213 -2.380710 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575650D+00
MO Center= 2.5D-01, 6.2D-02, -4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -0.864668 7 C dxz 55 -0.839439 2 C dxz
107 0.833877 4 C dxz 200 0.806229 7 C dxz
49 0.792435 2 C dxz 196 0.766916 7 C dyz
165 0.679462 6 C dxz 42 0.540502 2 C pz
202 -0.518562 7 C dyz 84 0.508328 3 C dxz
Vector 204 Occ=0.000000D+00 E= 3.576130D+00
MO Center= 6.0D-01, 8.2D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.202212 3 C s 103 4.320057 4 C py
130 3.955234 5 C s 39 -3.320002 2 C s
70 -3.331196 3 C py 159 3.223286 6 C s
101 -3.135501 4 C s 184 -3.074887 7 C s
99 3.015542 4 C py 41 -2.877306 2 C py
Vector 205 Occ=0.000000D+00 E= 3.590188D+00
MO Center= 1.1D+00, -8.2D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.588186 2 C s 155 -5.607193 6 C s
159 -5.481907 6 C s 160 4.487225 6 C px
130 4.386985 5 C s 72 -4.101723 3 C s
126 3.921131 5 C s 131 -3.755643 5 C px
213 3.680620 8 O s 157 -3.647554 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675721D+00
MO Center= 4.9D-01, 2.9D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.609266 3 C s 213 -4.439936 8 O s
186 -4.239133 7 C py 40 4.010516 2 C px
68 -4.013059 3 C s 188 -3.650588 7 C s
132 -3.445312 5 C py 39 3.294042 2 C s
126 -2.838319 5 C s 102 2.811909 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682711D+00
MO Center= 6.4D-01, 1.6D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.510137 6 C s 43 -5.019124 2 C s
40 -2.954332 2 C px 130 -2.862869 5 C s
45 2.584587 2 C py 101 -2.532238 4 C s
127 2.313467 5 C px 189 -2.041747 7 C px
73 1.923163 3 C px 44 -1.855576 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710524D+00
MO Center= 2.1D-01, 3.4D-01, -3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.326159 7 C dyz 196 1.253113 7 C dyz
107 -0.951363 4 C dxz 113 0.949276 4 C dxz
57 -0.687681 2 C dyz 51 0.598074 2 C dyz
71 0.560350 3 C pz 100 -0.551852 4 C pz
115 0.527012 4 C dyz 78 -0.498855 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724877D+00
MO Center= 6.5D-01, -9.6D-02, -7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.306621 7 C dxz 194 1.198333 7 C dxz
171 -0.791439 6 C dxz 138 -0.778827 5 C dyz
115 0.726464 4 C dyz 109 -0.715406 4 C dyz
144 0.677505 5 C dyz 158 0.678194 6 C pz
165 0.662651 6 C dxz 86 -0.619245 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740155D+00
MO Center= 8.1D-01, 3.6D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.187003 2 C dxz 49 -0.985136 2 C dxz
142 -0.973131 5 C dxz 173 -0.943569 6 C dyz
167 0.849546 6 C dyz 136 0.844169 5 C dxz
129 0.837121 5 C pz 115 0.700248 4 C dyz
109 -0.651226 4 C dyz 84 -0.611596 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746014D+00
MO Center= -2.7D-01, -1.8D-01, 3.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.710729 7 C s 97 8.114237 4 C s
126 -5.847683 5 C s 101 -5.803946 4 C s
155 5.748364 6 C s 68 -5.096471 3 C s
274 4.461799 13 H s 72 4.385202 3 C s
130 -4.401682 5 C s 159 4.207508 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757778D+00
MO Center= 5.6D-01, 2.2D-01, -6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.223184 2 C s 68 -3.640479 3 C s
97 3.450791 4 C s 184 -2.932384 7 C s
186 -2.408167 7 C py 264 -2.203477 12 H s
72 1.946970 3 C s 244 -1.929490 10 H s
10 -1.764131 1 O s 159 1.706747 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761991D+00
MO Center= 4.4D-01, 4.4D-01, -5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.961277 6 C dxz 165 0.910408 6 C dxz
57 -0.901658 2 C dyz 84 -0.896265 3 C dxz
51 0.881855 2 C dyz 78 0.872186 3 C dxz
138 0.843822 5 C dyz 144 -0.841387 5 C dyz
80 0.649296 3 C dyz 86 -0.627435 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807578D+00
MO Center= 4.6D-01, 4.8D-01, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.060697 5 C s 97 14.814087 4 C s
155 10.262381 6 C s 68 -8.730651 3 C s
184 -6.513543 7 C s 99 -6.286405 4 C py
127 6.183639 5 C px 39 5.748917 2 C s
157 4.553598 6 C py 69 -4.311062 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863984D+00
MO Center= 5.8D-01, -9.0D-02, -7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.317118 6 C s 184 -6.153276 7 C s
185 -4.230869 7 C px 39 3.663162 2 C s
254 3.409834 11 H s 130 -3.221258 5 C s
156 -3.022826 6 C px 244 -2.944127 10 H s
114 -2.739398 4 C dyy 43 -2.465103 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867837D+00
MO Center= 5.6D-01, 3.0D-01, -6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.744847 2 C dxz 202 -1.687596 7 C dyz
142 1.657760 5 C dxz 115 -1.458539 4 C dyz
86 1.447300 3 C dyz 173 1.445525 6 C dyz
71 -1.035312 3 C pz 129 -1.039248 5 C pz
100 0.990974 4 C pz 158 0.983234 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884039D+00
MO Center= 7.6D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.162753 3 C s 39 -5.226398 2 C s
97 -4.709532 4 C s 130 4.408791 5 C s
188 -4.090957 7 C s 122 -3.329349 5 C s
98 3.275163 4 C px 156 3.018475 6 C px
41 -2.929647 2 C py 143 -2.636851 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898550D+00
MO Center= -1.6D-01, 6.3D-01, -6.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.272869 5 C dyz 113 -1.068742 4 C dxz
171 1.043051 6 C dxz 84 -0.956765 3 C dxz
200 0.891712 7 C dxz 138 -0.840161 5 C dyz
57 -0.714937 2 C dyz 107 0.702316 4 C dxz
239 0.680220 9 H pz 78 0.664397 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913902D+00
MO Center= 2.6D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.460932 2 C s 68 -10.317638 3 C s
126 -8.759726 5 C s 97 8.534600 4 C s
155 8.559511 6 C s 184 -8.378029 7 C s
70 5.578551 3 C py 40 5.448322 2 C px
127 4.778133 5 C px 264 -4.422782 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925076D+00
MO Center= 4.3D-01, 2.9D-01, -5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.166940 7 C s 39 4.943876 2 C s
186 -4.355685 7 C py 72 -4.139778 3 C s
132 3.767331 5 C py 160 3.748955 6 C px
54 -3.372292 2 C dxy 112 -3.194369 4 C dxy
102 -2.990887 4 C px 40 2.853825 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968482D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685475 2 C dyz 239 0.988983 9 H pz
200 -0.911005 7 C dxz 51 -0.895046 2 C dyz
144 -0.782739 5 C dyz 84 0.764777 3 C dxz
171 -0.661175 6 C dxz 202 0.643341 7 C dyz
86 0.637687 3 C dyz 242 -0.574216 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026639D+00
MO Center= 6.0D-01, 3.4D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.509727 7 C s 39 16.909834 2 C s
68 -13.137815 3 C s 97 13.053776 4 C s
155 12.932097 6 C s 126 -11.958234 5 C s
112 8.461584 4 C dxy 186 -7.614523 7 C py
40 7.497714 2 C px 170 -6.971503 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059422D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.297459 7 C s 72 4.953944 3 C s
132 -4.317469 5 C py 159 -4.264700 6 C s
54 -3.824782 2 C dxy 102 3.429009 4 C px
141 -3.292063 5 C dxy 43 3.022135 2 C s
128 2.691657 5 C py 185 2.701632 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097182D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.676645 10 H pz 269 0.615267 12 H pz
259 0.598262 11 H pz 252 -0.554888 10 H pz
80 -0.477380 3 C dyz 272 -0.470483 12 H pz
86 0.448884 3 C dyz 262 -0.449882 11 H pz
136 -0.427027 5 C dxz 109 -0.397845 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138414D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.816689 10 H pz 252 -0.728961 10 H pz
269 -0.709966 12 H pz 142 -0.697834 5 C dxz
136 0.682843 5 C dxz 272 0.626722 12 H pz
86 0.613549 3 C dyz 80 -0.577335 3 C dyz
78 0.429764 3 C dxz 84 -0.408490 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163399D+00
MO Center= 1.5D+00, 9.6D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857542 11 H pz 115 0.809729 4 C dyz
262 -0.796240 11 H pz 109 -0.717652 4 C dyz
279 -0.641208 13 H pz 167 -0.577703 6 C dyz
173 0.579054 6 C dyz 282 0.570600 13 H pz
86 -0.394779 3 C dyz 113 0.366569 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182015D+00
MO Center= -6.3D-01, 5.0D-01, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.489758 2 C s 68 6.518566 3 C s
130 6.151833 5 C s 155 -5.436262 6 C s
97 -4.964239 4 C s 126 4.772471 5 C s
39 -4.020352 2 C s 188 -3.674664 7 C s
101 -3.542897 4 C s 159 -3.157297 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189640D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.826954 13 H pz 282 -0.758971 13 H pz
142 -0.665155 5 C dxz 269 -0.647885 12 H pz
272 0.638862 12 H pz 173 -0.590749 6 C dyz
158 0.536300 6 C pz 129 -0.520039 5 C pz
167 0.505079 6 C dyz 136 0.478880 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211860D+00
MO Center= 1.8D-01, 1.8D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.065522 2 C s 126 -11.588266 5 C s
68 -10.670981 3 C s 155 10.364323 6 C s
184 -9.302859 7 C s 97 9.187494 4 C s
159 -5.265737 6 C s 70 4.498636 3 C py
40 4.183479 2 C px 43 4.126457 2 C s
Vector 230 Occ=0.000000D+00 E= 4.249990D+00
MO Center= 3.1D-01, 7.8D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.916399 4 C s 184 -5.166813 7 C s
254 5.062528 11 H s 68 -5.019499 3 C s
93 -4.173101 4 C s 112 -3.902841 4 C dxy
114 -3.838810 4 C dyy 39 3.570327 2 C s
43 3.468133 2 C s 101 -3.128060 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266294D+00
MO Center= 7.1D-01, 4.5D-01, -8.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.694313 4 C s 126 -3.678426 5 C s
264 -3.629721 12 H s 140 3.355790 5 C dxx
254 2.886377 11 H s 114 -2.753870 4 C dyy
244 2.741934 10 H s 274 -2.609082 13 H s
122 2.514097 5 C s 83 2.238461 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286745D+00
MO Center= 6.5D-01, 4.9D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.870757 6 C s 126 8.634918 5 C s
184 7.486254 7 C s 39 -5.423409 2 C s
97 -5.218990 4 C s 274 -5.193284 13 H s
188 4.975183 7 C s 140 -4.572775 5 C dxx
151 4.400791 6 C s 264 4.416747 12 H s
Vector 233 Occ=0.000000D+00 E= 4.325976D+00
MO Center= 3.4D-01, 1.8D-01, -4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.239199 4 C s 68 4.843516 3 C s
184 3.878337 7 C s 170 3.727584 6 C dxy
159 -3.457859 6 C s 101 3.042652 4 C s
126 2.912568 5 C s 39 -2.845035 2 C s
155 -2.830580 6 C s 199 2.574144 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.374035D+00
MO Center= 9.0D-01, 7.0D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.093994 4 C s 68 -7.135592 3 C s
43 5.272845 2 C s 101 -5.113948 4 C s
64 4.180847 3 C s 126 -4.057209 5 C s
93 -4.033007 4 C s 155 3.995204 6 C s
184 -3.947681 7 C s 82 3.467507 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406925D+00
MO Center= -2.3D-01, 6.3D-01, -4.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.311004 3 C s 126 7.769083 5 C s
39 -5.660337 2 C s 155 -5.531322 6 C s
97 -5.099112 4 C s 130 -3.546750 5 C s
93 3.088444 4 C s 41 -3.027698 2 C py
122 -2.797780 5 C s 70 -2.459376 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426597D+00
MO Center= 1.6D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.333449 4 C s 128 -4.590769 5 C py
126 -4.288191 5 C s 72 -4.055840 3 C s
99 -4.058259 4 C py 143 3.023109 5 C dyy
93 -2.711750 4 C s 111 -2.714669 4 C dxx
102 -2.604193 4 C px 132 2.547281 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433571D+00
MO Center= -8.1D-01, 1.1D+00, 5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.597886 3 C s 101 -4.470485 4 C s
39 -3.431724 2 C s 40 -3.311955 2 C px
69 2.942488 3 C px 10 -2.716759 1 O s
43 2.540845 2 C s 98 2.536156 4 C px
170 -2.475506 6 C dxy 184 2.262599 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508909D+00
MO Center= 4.7D-01, 4.2D-01, -6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.478369 2 C s 159 -7.308985 6 C s
155 5.983813 6 C s 188 -5.696747 7 C s
39 -5.353606 2 C s 126 -5.003269 5 C s
130 5.010031 5 C s 128 4.467507 5 C py
41 -4.443755 2 C py 170 -4.397004 6 C dxy
Vector 239 Occ=0.000000D+00 E= 4.535527D+00
MO Center= 7.6D-01, 7.4D-02, -8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.539192 3 C s 41 -4.629779 2 C py
130 -4.622626 5 C s 128 4.415274 5 C py
274 4.222531 13 H s 83 4.162674 3 C dxy
185 4.134778 7 C px 98 -4.081595 4 C px
69 -3.780632 3 C px 73 3.786233 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580519D+00
MO Center= 4.7D-01, 7.7D-02, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.043107 11 H s 112 -5.215711 4 C dxy
114 -5.153841 4 C dyy 264 -4.284801 12 H s
140 4.181621 5 C dxx 244 -4.022241 10 H s
184 -3.980704 7 C s 83 -3.815034 3 C dxy
85 3.300540 3 C dyy 159 -3.121879 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730285D+00
MO Center= 3.2D-01, 2.4D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.535870 7 C s 39 7.468574 2 C s
56 -7.091424 2 C dyy 93 -6.194791 4 C s
122 6.223271 5 C s 199 -6.037329 7 C dxy
64 5.845579 3 C s 151 -5.565341 6 C s
126 -5.483497 5 C s 68 -5.416167 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839269D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.900173 4 C s 126 2.648693 5 C s
244 2.597494 10 H s 159 2.475088 6 C s
264 -2.366979 12 H s 83 2.151496 3 C dxy
188 -2.158574 7 C s 68 -2.046279 3 C s
160 -2.003690 6 C px 189 -1.923944 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881918D+00
MO Center= 4.1D-01, 7.9D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.638581 3 C s 188 -4.733274 7 C s
155 -4.471028 6 C s 43 4.335611 2 C s
130 4.112673 5 C s 170 3.696269 6 C dxy
83 -3.309642 3 C dxy 40 -2.491865 2 C px
101 -2.484278 4 C s 274 2.226171 13 H s
Vector 244 Occ=0.000000D+00 E= 5.069035D+00
MO Center= 9.2D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.958745 6 C dxy 39 -2.195371 2 C s
274 1.993056 13 H s 264 -1.954415 12 H s
35 1.743436 2 C s 199 1.731210 7 C dxy
130 -1.689659 5 C s 254 -1.685928 11 H s
101 -1.623362 4 C s 85 -1.563877 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187609D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517066 1 O pz 5 -1.221372 1 O pz
13 -1.071346 1 O pz 46 -0.771837 2 C pz
17 0.548348 1 O pz 212 0.387193 8 O pz
75 0.375443 3 C pz 191 0.338537 7 C pz
208 -0.326228 8 O pz 42 0.304215 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231117D+00
MO Center= 4.9D-01, 5.6D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.593671 2 C s 159 -4.995724 6 C s
189 2.071356 7 C px 37 -1.925448 2 C py
54 -1.841853 2 C dxy 66 -1.632671 3 C py
190 -1.401273 7 C py 131 -1.358525 5 C px
199 1.296039 7 C dxy 74 1.239001 3 C py
Vector 247 Occ=0.000000D+00 E= 5.256368D+00
MO Center= 9.8D-01, 9.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.149482 5 C s 73 -1.669452 3 C px
161 -1.652346 6 C py 131 -1.465027 5 C px
65 1.453423 3 C px 83 -1.402181 3 C dxy
94 1.383610 4 C px 74 1.279818 3 C py
112 -1.282277 4 C dxy 64 1.198686 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314589D+00
MO Center= -8.5D-01, -1.9D+00, 5.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541743 8 O pz 191 -1.344532 7 C pz
208 -1.231440 8 O pz 46 1.081729 2 C pz
216 -1.059625 8 O pz 220 0.708204 8 O pz
162 0.688971 6 C pz 75 -0.549072 3 C pz
9 -0.430723 1 O pz 187 0.413916 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363833D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.147821 2 C s 114 -3.854521 4 C dyy
159 -3.649168 6 C s 140 3.320544 5 C dxx
254 2.940105 11 H s 83 -2.599179 3 C dxy
85 2.494383 3 C dyy 170 2.501892 6 C dxy
264 -2.325844 12 H s 93 -2.250710 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383448D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.019654 5 C dxx 112 3.817506 4 C dxy
264 3.261611 12 H s 254 -2.951423 11 H s
172 2.847338 6 C dyy 43 2.512803 2 C s
159 -2.446669 6 C s 122 -2.132951 5 C s
141 -2.056261 5 C dxy 114 2.037233 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641331D+00
MO Center= -5.0D-01, -1.5D+00, 2.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.873939 7 C s 43 4.088570 2 C s
185 -3.923993 7 C px 189 3.733056 7 C px
159 -3.673239 6 C s 41 3.582143 2 C py
160 3.478131 6 C px 72 -3.387615 3 C s
156 -3.288851 6 C px 155 2.371990 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904728D+00
MO Center= -1.9D+00, 3.1D-01, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.916068 7 C s 186 3.123148 7 C py
40 -2.984109 2 C px 155 -2.761416 6 C s
68 2.689539 3 C s 188 -2.652517 7 C s
39 -2.462955 2 C s 83 -2.390285 3 C dxy
43 2.340757 2 C s 69 2.107716 3 C px
Vector 253 Occ=0.000000D+00 E= 6.271205D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.106708 3 C dxy 72 2.031966 3 C s
188 -1.969970 7 C s 56 -1.862701 2 C dyy
68 -1.860135 3 C s 159 1.827198 6 C s
101 -1.623009 4 C s 7 -1.439407 1 O px
97 1.395328 4 C s 8 1.367285 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535169D+00
MO Center= -7.7D-01, -1.5D+00, 5.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.620041 3 C s 199 -4.518038 7 C dxy
39 4.278020 2 C s 101 4.013569 4 C s
155 3.903145 6 C s 43 -3.710896 2 C s
184 -3.342302 7 C s 40 3.307206 2 C px
170 -2.991062 6 C dxy 126 -2.852122 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037664D+00
MO Center= -1.4D+00, -1.1D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.323137 8 O dxz 22 1.267598 1 O dyz
28 -0.751869 1 O dyz 225 -0.677553 8 O dyz
229 -0.675328 8 O dxz 231 0.341475 8 O dyz
200 0.298831 7 C dxz 242 0.178334 9 H pz
171 0.162986 6 C dxz 13 -0.136520 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069533D+00
MO Center= -1.6D+00, -7.0D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.476478 1 O dyz 223 -0.975866 8 O dxz
28 -0.912081 1 O dyz 225 0.758403 8 O dyz
57 0.562545 2 C dyz 229 0.519173 8 O dxz
20 0.409189 1 O dxz 231 -0.409779 8 O dyz
200 -0.395223 7 C dxz 84 0.302389 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094279D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.852096 1 O dxz 26 -1.186303 1 O dxz
55 -0.567906 2 C dxz 223 0.459667 8 O dxz
22 -0.376214 1 O dyz 225 0.314860 8 O dyz
229 -0.255472 8 O dxz 28 0.249444 1 O dyz
13 -0.241714 1 O pz 86 -0.235198 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143537D+00
MO Center= -7.6D-01, -2.1D+00, 5.1D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.338511 7 C dxy 170 1.883201 6 C dxy
130 1.460687 5 C s 56 1.436881 2 C dyy
68 -1.194072 3 C s 126 -1.170972 5 C s
83 -1.144755 3 C dxy 198 -1.083492 7 C dxx
112 -1.034943 4 C dxy 226 0.947524 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295756D+00
MO Center= -8.7D-01, -1.9D+00, 6.0D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.690227 8 O dyz 231 -1.222114 8 O dyz
223 0.934276 8 O dxz 202 -0.850721 7 C dyz
229 -0.674544 8 O dxz 55 0.550372 2 C dxz
20 -0.539374 1 O dxz 200 -0.495378 7 C dxz
216 -0.476401 8 O pz 26 0.432379 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398414D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.180205 1 O s 184 -1.736008 7 C s
54 1.643011 2 C dxy 12 1.585736 1 O py
188 1.496057 7 C s 234 -1.368545 9 H s
19 -1.347428 1 O dxy 39 -1.331573 2 C s
101 -1.302831 4 C s 25 1.193571 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507924D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.601211 1 O s 40 2.156442 2 C px
35 -2.053373 2 C s 68 -1.956251 3 C s
11 1.804842 1 O px 53 -1.784927 2 C dxx
244 -1.557072 10 H s 130 1.500248 5 C s
85 1.435565 3 C dyy 64 1.395497 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571278D+00
MO Center= -1.2D+00, -1.3D+00, 9.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.561719 6 C s 54 2.493245 2 C dxy
201 1.562417 7 C dyy 43 -1.372378 2 C s
101 -1.320646 4 C s 155 -1.218731 6 C s
198 -1.213598 7 C dxx 39 1.136412 2 C s
25 1.129151 1 O dxy 19 -1.111853 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634958D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.670632 8 O s 184 3.814426 7 C s
155 -3.427661 6 C s 39 -3.234291 2 C s
10 -3.110357 1 O s 186 3.103602 7 C py
43 -2.475996 2 C s 101 2.429315 4 C s
126 2.153949 5 C s 234 2.046136 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721542D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.843545 8 O s 68 6.113045 3 C s
155 -5.725072 6 C s 39 -5.597879 2 C s
184 4.868575 7 C s 40 -4.585656 2 C px
186 4.309471 7 C py 130 -3.996277 5 C s
10 -3.873328 1 O s 188 3.715451 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777761D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.824879 4 C s 64 3.604648 3 C s
122 3.537319 5 C s 39 2.829856 2 C s
97 2.733886 4 C s 151 2.481525 6 C s
126 2.240989 5 C s 155 2.073731 6 C s
101 1.970956 4 C s 35 1.854082 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883133D+00
MO Center= 4.7D-01, 3.6D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.945783 3 C s 39 3.862651 2 C s
151 -3.479205 6 C s 122 -3.293745 5 C s
35 3.230435 2 C s 126 -2.846509 5 C s
68 2.103952 3 C s 155 -1.915013 6 C s
81 -1.706785 3 C dzz 76 -1.692401 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932105D+00
MO Center= 2.8D-01, -2.0D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.660649 7 C s 93 -3.221899 4 C s
39 3.069056 2 C s 184 2.869470 7 C s
151 2.800052 6 C s 35 2.681902 2 C s
155 2.587697 6 C s 101 2.386111 4 C s
188 2.306494 7 C s 195 -2.087656 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090134D+00
MO Center= 5.7D-01, 1.5D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.074797 7 C s 188 -5.459933 7 C s
97 5.142685 4 C s 101 -4.582963 4 C s
39 -3.647445 2 C s 180 3.458960 7 C s
93 3.275750 4 C s 43 3.200473 2 C s
155 -3.107123 6 C s 130 3.034608 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134025D+00
MO Center= 4.9D-01, 3.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.159080 6 C s 43 -6.017791 2 C s
68 -5.931711 3 C s 39 5.666529 2 C s
130 -5.682516 5 C s 155 -4.767233 6 C s
126 4.455369 5 C s 72 3.681455 3 C s
64 -2.877294 3 C s 45 2.839634 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231474D+00
MO Center= 6.8D-01, 3.3D-01, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.851199 4 C s 126 -6.819008 5 C s
68 -6.764633 3 C s 184 -6.728442 7 C s
155 6.457036 6 C s 39 6.360160 2 C s
130 3.096405 5 C s 101 -2.858219 4 C s
188 -2.779914 7 C s 43 2.606533 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791320D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.812822 1 O s 10 5.399119 1 O s
43 3.878138 2 C s 209 3.684749 8 O s
159 -3.044599 6 C s 213 3.051911 8 O s
18 -2.917299 1 O dxx 23 -2.925850 1 O dzz
21 -2.907615 1 O dyy 14 -2.803042 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808513D+01
MO Center= -1.1D+00, -1.6D+00, 8.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.599756 8 O s 209 6.486087 8 O s
39 -4.927701 2 C s 10 -4.448374 1 O s
184 4.293021 7 C s 155 -3.995890 6 C s
68 3.674234 3 C s 6 -3.447825 1 O s
186 3.414543 7 C py 126 3.078189 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478973D+01
MO Center= 7.7D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.158211 2 C s 151 2.987815 6 C s
155 2.967082 6 C s 93 2.925584 4 C s
64 2.681417 3 C s 122 2.682189 5 C s
97 2.657648 4 C s 68 2.536978 3 C s
126 2.531247 5 C s 184 2.379366 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594810D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.575068 4 C s 155 -5.075788 6 C s
151 -4.218188 6 C s 93 3.824498 4 C s
101 -3.727596 4 C s 188 -3.439812 7 C s
147 3.128693 6 C s 89 -2.950172 4 C s
159 2.815418 6 C s 64 2.236516 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599944D+01
MO Center= 2.1D-01, 7.8D-01, -3.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.500937 6 C s 68 6.136168 3 C s
184 -5.593655 7 C s 155 4.544046 6 C s
64 4.366700 3 C s 72 -4.090346 3 C s
101 4.063241 4 C s 60 -3.446662 3 C s
126 -3.337333 5 C s 97 -3.318050 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603568D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.354300 5 C s 43 5.852762 2 C s
130 5.634945 5 C s 184 5.460541 7 C s
122 -4.395139 5 C s 188 -4.173744 7 C s
180 3.660903 7 C s 118 3.446354 5 C s
39 -3.103292 2 C s 176 -2.910806 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613835D+01
MO Center= -1.1D-01, 2.8D-01, -9.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.966728 2 C s 130 -6.041144 5 C s
188 5.400597 7 C s 43 -5.345289 2 C s
35 4.420983 2 C s 31 -3.603487 2 C s
155 -3.303972 6 C s 101 3.082501 4 C s
53 -2.867297 2 C dxx 97 -2.849953 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666196D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.166508 2 C s 184 -4.904973 7 C s
68 -4.302607 3 C s 64 -3.171616 3 C s
35 3.132670 2 C s 155 2.938345 6 C s
180 -2.823905 7 C s 151 2.775914 6 C s
97 2.735006 4 C s 122 -2.729395 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725273D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.476026 8 O s 209 3.865628 8 O s
6 3.592416 1 O s 10 3.522017 1 O s
205 -3.253468 8 O s 43 3.203184 2 C s
2 -2.862844 1 O s 159 -2.628851 6 C s
14 -2.306721 1 O s 188 2.157789 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813093D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.278536 8 O s 10 6.241446 1 O s
39 5.605265 2 C s 184 -4.347325 7 C s
43 4.081094 2 C s 68 -4.076355 3 C s
155 4.074299 6 C s 6 3.857708 1 O s
186 -3.384816 7 C py 40 3.352123 2 C px
center of mass
--------------
x = -0.06306476 y = -0.07761949 z = -0.03052923
moments of inertia (a.u.)
------------------
603.029089591411 -100.986107988179 63.882578740130
-100.986107988179 728.647734321779 9.583710199243
63.882578740130 9.583710199243 1320.385894535723
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304690 0.282873 0.282873 -0.261055
1 0 1 0 2.099406 1.027743 1.027743 0.043921
1 0 0 1 0.006254 1.022571 1.022571 -2.038889
2 2 0 0 -42.723422 -222.141088 -222.141088 401.558755
2 1 1 0 -7.550618 -26.918502 -26.918502 46.286386
2 1 0 1 0.250510 17.849514 17.849514 -35.448519
2 0 2 0 -48.028176 -188.372713 -188.372713 328.717250
2 0 1 1 0.604170 2.523960 2.523960 -4.443750
2 0 0 2 -39.978372 -21.591387 -21.591387 3.204403
Line search:
step= 1.00 grad=-7.9D-07 hess= 2.7D-07 energy= -382.252768 mode=accept
new step= 1.00 predicted energy= -382.252768
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.20719092 0.24357459 0.17500345
2 C 6.0000 -0.82021357 0.27731803 0.05254456
3 C 6.0000 -0.14356310 1.47917387 -0.00822815
4 C 6.0000 1.25528222 1.53704127 -0.13084236
5 C 6.0000 1.94872912 0.33058351 -0.19123389
6 C 6.0000 1.27859516 -0.88663962 -0.13229516
7 C 6.0000 -0.14702283 -1.00661238 -0.00531938
8 O 8.0000 -0.76443672 -2.11007423 0.05175491
9 H 1.0000 -2.50814924 1.15581844 0.19954060
10 H 1.0000 -0.71592996 2.40509671 0.04144042
11 H 1.0000 1.76610859 2.48997059 -0.17569203
12 H 1.0000 3.03061025 0.33736902 -0.28589907
13 H 1.0000 1.83139521 -1.81820366 -0.18014443
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.1224121017
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2610548573 0.0439210297 -2.0388893295
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11879E-06
Largest S eigenvalue : 6.78082E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 323.4
Time prior to 1st pass: 323.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527680421 -7.19D+02 1.56D-05 1.01D-07 325.0
d= 0,ls=0.0,diis 2 -382.2527679992 4.29D-08 3.81D-05 5.39D-07 326.7
d= 0,ls=0.0,diis 3 -382.2527677538 2.45D-07 2.73D-05 3.01D-06 328.3
d= 0,ls=0.0,diis 4 -382.2527680512 -2.97D-07 5.76D-07 7.83D-09 329.9
Total DFT energy = -382.252768051220
One electron energy = -1198.375602807421
Coulomb energy = 530.870044313866
Exchange-Corr. energy = -51.869621659332
Nuclear repulsion energy = 337.122412101667
Numeric. integr. density = 57.999997124678
Total iterative time = 6.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899667D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463273 1 O s
10 0.038680 1 O s 43 0.030300 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887390D+01
MO Center= -7.6D-01, -2.1D+00, 5.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045655 8 O s 39 -0.025802 2 C s
155 -0.025102 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005326D+01
MO Center= -8.2D-01, 2.8D-01, 5.3D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565173 2 C s 31 0.452670 2 C s
39 0.059295 2 C s 35 0.033850 2 C s
188 0.028786 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004253D+01
MO Center= -1.5D-01, -1.0D+00, -5.3D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565188 7 C s 176 0.452860 7 C s
184 0.050979 7 C s 180 0.034684 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001404D+01
MO Center= -1.4D-01, 1.5D+00, -8.3D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565038 3 C s 60 0.452624 3 C s
159 -0.045699 6 C s 68 0.042203 3 C s
64 0.038580 3 C s 155 0.027488 6 C s
101 0.026782 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000837D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564627 5 C s 118 0.452362 5 C s
126 0.046959 5 C s 130 -0.043951 5 C s
43 -0.042229 2 C s 122 0.036787 5 C s
188 0.030458 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000156D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564565 4 C s 89 0.452283 4 C s
97 0.044111 4 C s 93 0.037947 4 C s
188 -0.035181 7 C s 101 -0.033364 4 C s
Vector 8 Occ=2.000000D+00 E=-9.986986D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044424 6 C s 151 0.036807 6 C s
159 -0.025318 6 C s
Vector 9 Occ=2.000000D+00 E=-8.944836D-01
MO Center= -2.0D+00, 3.8D-01, 1.6D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508264 1 O s 10 0.350041 1 O s
2 -0.172166 1 O s 35 0.129429 2 C s
39 0.123537 2 C s 1 -0.111610 1 O s
233 0.093469 9 H s 40 0.070022 2 C px
68 -0.067739 3 C s 36 -0.066528 2 C px
Vector 10 Occ=2.000000D+00 E=-7.910942D-01
MO Center= -5.7D-01, -1.7D+00, 3.4D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459592 8 O s 213 0.358345 8 O s
180 0.208382 7 C s 184 0.168583 7 C s
205 -0.159280 8 O s 204 -0.103277 8 O s
176 -0.097317 7 C s 39 -0.092835 2 C s
211 0.090842 8 O py 151 0.084604 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677341D-01
MO Center= 6.9D-01, 6.0D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248564 4 C s 64 0.245104 3 C s
122 0.238536 5 C s 151 0.168862 6 C s
35 0.156961 2 C s 209 -0.107676 8 O s
97 0.097196 4 C s 213 -0.097522 8 O s
89 -0.093872 4 C s 60 -0.089930 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705597D-01
MO Center= 6.0D-01, 4.0D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268693 3 C s 122 -0.263511 5 C s
151 -0.238677 6 C s 35 0.210427 2 C s
155 -0.108758 6 C s 68 0.107560 3 C s
6 -0.101596 1 O s 60 -0.101986 3 C s
118 0.097207 5 C s 126 -0.095929 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433303D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272176 4 C s 35 -0.219059 2 C s
180 -0.219038 7 C s 151 -0.180183 6 C s
209 0.161375 8 O s 213 0.145286 8 O s
39 -0.110440 2 C s 155 -0.110050 6 C s
89 -0.100775 4 C s 182 -0.097004 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537120D-01
MO Center= -3.1D-01, 3.1D-01, 7.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210098 2 C s 151 0.194657 6 C s
64 0.188159 3 C s 68 0.157230 3 C s
35 -0.155191 2 C s 189 0.155067 7 C px
188 0.149295 7 C s 7 -0.138704 1 O px
159 -0.135583 6 C s 8 0.130060 1 O py
Vector 15 Occ=2.000000D+00 E=-4.159951D-01
MO Center= 5.5D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226436 7 C s 93 0.201893 4 C s
122 -0.195252 5 C s 65 0.125105 3 C px
152 -0.124048 6 C px 37 -0.121870 2 C py
209 -0.121892 8 O s 213 -0.104674 8 O s
264 -0.104495 12 H s 35 -0.102891 2 C s
Vector 16 Occ=2.000000D+00 E=-3.715215D-01
MO Center= -2.3D-01, 4.8D-01, -4.7D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161053 1 O px 36 -0.150024 2 C px
151 0.146576 6 C s 8 -0.144722 1 O py
130 0.133145 5 C s 66 0.131995 3 C py
234 -0.124933 9 H s 11 0.118590 1 O px
95 0.115652 4 C py 274 0.112956 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204102D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157813 4 C px 123 0.149732 5 C px
180 0.138734 7 C s 65 -0.135019 3 C px
254 0.129363 11 H s 188 0.123097 7 C s
8 0.119146 1 O py 264 0.118514 12 H s
90 0.113192 4 C px 119 0.108051 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006430D-01
MO Center= 7.1D-03, 3.5D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160849 2 C py 66 -0.147012 3 C py
7 0.144482 1 O px 11 0.114869 1 O px
181 0.115106 7 C px 180 -0.113900 7 C s
93 0.112365 4 C s 33 0.111694 2 C py
244 -0.106743 10 H s 62 -0.104439 3 C py
Vector 19 Occ=2.000000D+00 E=-2.639221D-01
MO Center= 5.3D-01, 3.8D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.149055 6 C px 66 0.145439 3 C py
244 0.140674 10 H s 35 -0.131067 2 C s
95 -0.122679 4 C py 274 -0.115525 13 H s
130 0.112589 5 C s 243 0.110610 10 H s
36 -0.107703 2 C px 180 0.106764 7 C s
Vector 20 Occ=2.000000D+00 E=-2.454012D-01
MO Center= -1.1D+00, 1.4D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267746 1 O pz 13 0.231485 1 O pz
38 0.196969 2 C pz 5 0.183001 1 O pz
183 0.129998 7 C pz 34 0.127203 2 C pz
67 0.110080 3 C pz 42 0.108074 2 C pz
179 0.083031 7 C pz 212 0.081701 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434092D-01
MO Center= 4.0D-01, 2.1D-01, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168415 1 O py 153 0.166234 6 C py
10 -0.163384 1 O s 124 -0.138257 5 C py
123 -0.124226 5 C px 159 0.123025 6 C s
6 -0.120450 1 O s 12 0.120464 1 O py
4 0.118428 1 O py 95 0.116709 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213567D-01
MO Center= -8.2D-01, -6.0D-01, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271345 4 C s 188 -0.268041 7 C s
43 0.250772 2 C s 211 -0.206588 8 O py
213 0.195280 8 O s 8 -0.178819 1 O py
209 0.150734 8 O s 215 -0.150081 8 O py
10 0.145623 1 O s 207 -0.145322 8 O py
Vector 23 Occ=2.000000D+00 E=-1.960997D-01
MO Center= 8.0D-01, -4.1D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152547 4 C px 181 0.148682 7 C px
123 0.145375 5 C px 65 0.140624 3 C px
152 -0.132307 6 C px 156 -0.123257 6 C px
264 0.120315 12 H s 7 0.117421 1 O px
211 -0.113890 8 O py 274 -0.112444 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813097D-01
MO Center= -6.7D-02, -4.4D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167588 7 C py 211 -0.166935 8 O py
37 -0.150474 2 C py 213 0.143447 8 O s
210 -0.134468 8 O px 124 0.132074 5 C py
153 -0.130307 6 C py 207 -0.119216 8 O py
215 -0.119333 8 O py 178 0.116547 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793748D-01
MO Center= -3.6D-01, -1.3D-01, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270064 1 O pz 13 0.244059 1 O pz
5 0.185392 1 O pz 183 -0.142552 7 C pz
125 -0.141841 5 C pz 154 -0.140048 6 C pz
212 -0.128514 8 O pz 96 -0.113762 4 C pz
216 -0.109059 8 O pz 158 -0.102917 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433664D-01
MO Center= 2.0D-01, -2.8D-01, -3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241930 8 O pz 216 0.213984 8 O pz
96 -0.184324 4 C pz 183 0.171092 7 C pz
208 0.166287 8 O pz 67 -0.144970 3 C pz
100 -0.138907 4 C pz 125 -0.127657 5 C pz
92 -0.121839 4 C pz 71 -0.114921 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.367381D-02
MO Center= 3.8D-01, 3.6D-01, -5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219422 3 C pz 71 0.197252 3 C pz
125 -0.193761 5 C pz 154 -0.185586 6 C pz
129 -0.173583 5 C pz 9 -0.164489 1 O pz
13 -0.159108 1 O pz 158 -0.156415 6 C pz
63 0.146386 3 C pz 38 0.140057 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.375893D-02
MO Center= -5.7D-01, -1.8D+00, 3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.997431 2 C s 159 -0.918101 6 C s
189 0.459728 7 C px 210 0.343762 8 O px
214 0.334449 8 O px 190 -0.279308 7 C py
160 0.256713 6 C px 72 -0.241879 3 C s
206 0.240530 8 O px 130 0.218836 5 C s
Vector 29 Occ=2.000000D+00 E=-6.391879D-03
MO Center= 8.3D-02, -3.8D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248623 8 O pz 216 0.237804 8 O pz
100 0.203581 4 C pz 42 -0.197266 2 C pz
96 0.192801 4 C pz 38 -0.177242 2 C pz
158 -0.174914 6 C pz 208 0.171402 8 O pz
154 -0.164578 6 C pz 162 -0.146056 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472224D-02
MO Center= -7.9D-01, 3.3D+00, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.855004 2 C s 246 -3.578061 10 H s
130 3.243067 5 C s 256 -2.437945 11 H s
159 -2.402121 6 C s 74 2.055928 3 C py
101 1.885612 4 C s 73 -1.602260 3 C px
72 1.454597 3 C s 188 -1.376120 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050298D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.007980 7 C s 159 5.519326 6 C s
130 4.363476 5 C s 160 -3.987275 6 C px
266 -3.849873 12 H s 189 -3.674154 7 C px
256 -3.674919 11 H s 72 3.057807 3 C s
43 -2.930145 2 C s 131 2.921397 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189220D-01
MO Center= 2.0D+00, 9.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.959070 7 C s 43 -7.632605 2 C s
256 5.868997 11 H s 101 5.760370 4 C s
102 -5.575243 4 C px 131 5.360413 5 C px
266 -5.372150 12 H s 130 -4.368982 5 C s
103 -4.206028 4 C py 72 -4.061480 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350534D-01
MO Center= 1.1D+00, -6.3D-02, -1.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.297194 2 C s 159 -10.389008 6 C s
130 9.832824 5 C s 276 -7.730425 13 H s
246 -7.215388 10 H s 161 -6.652835 6 C py
131 -6.126130 5 C px 44 6.002248 2 C px
45 -5.818627 2 C py 73 -5.529786 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493730D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.271721 5 C s 72 7.659436 3 C s
266 -7.033004 12 H s 256 6.979917 11 H s
43 -6.752291 2 C s 103 -6.537109 4 C py
131 6.565038 5 C px 246 -6.089328 10 H s
276 5.785831 13 H s 160 -3.989950 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572240D-01
MO Center= 2.6D-01, 5.3D-01, -4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.311522 3 C pz 46 -0.758999 2 C pz
162 0.712240 6 C pz 133 -0.511555 5 C pz
104 -0.459358 4 C pz 42 -0.367665 2 C pz
158 0.253257 6 C pz 17 0.221100 1 O pz
38 -0.214442 2 C pz 71 0.201720 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.781945D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.999147 4 C pz 133 -1.579666 5 C pz
75 -0.957644 3 C pz 162 0.450867 6 C pz
187 0.302856 7 C pz 129 -0.246251 5 C pz
100 0.197190 4 C pz 183 0.193379 7 C pz
46 0.189344 2 C pz 125 -0.183894 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852638D-01
MO Center= -6.8D-01, -3.7D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.024551 6 C s 101 -8.081766 4 C s
130 -7.568736 5 C s 44 -5.621051 2 C px
73 5.493958 3 C px 188 4.401053 7 C s
45 3.959330 2 C py 161 3.847827 6 C py
246 3.517778 10 H s 72 3.270283 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888968D-01
MO Center= 1.4D+00, 1.2D+00, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.873479 5 C pz 75 0.617245 3 C pz
46 -0.337928 2 C pz 100 -0.309490 4 C pz
162 -0.307039 6 C pz 104 0.273654 4 C pz
71 -0.211982 3 C pz 191 0.178404 7 C pz
129 -0.149427 5 C pz 158 -0.147733 6 C pz
Vector 39 Occ=0.000000D+00 E= 2.005430D-01
MO Center= -1.6D+00, 5.6D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.192473 4 C s 188 28.806493 7 C s
43 -17.248729 2 C s 159 -15.237844 6 C s
73 -12.676048 3 C px 72 -10.607174 3 C s
130 -10.518408 5 C s 189 9.473893 7 C px
102 -9.111820 4 C px 44 -6.804320 2 C px
Vector 40 Occ=0.000000D+00 E= 2.118208D-01
MO Center= 3.4D-02, 4.3D-01, -1.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.038527 2 C s 130 15.805133 5 C s
188 -15.598983 7 C s 101 -11.144147 4 C s
131 -7.589669 5 C px 44 6.186698 2 C px
103 6.062057 4 C py 190 -5.507817 7 C py
102 5.070448 4 C px 256 -4.474122 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126855D-01
MO Center= 6.5D-01, 4.2D-01, -8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.536586 3 C pz 162 -0.980463 6 C pz
104 -0.633671 4 C pz 43 0.424969 2 C s
129 0.359132 5 C pz 130 0.350127 5 C s
188 -0.342711 7 C s 71 -0.327365 3 C pz
101 -0.271599 4 C s 133 -0.195263 5 C pz
Vector 42 Occ=0.000000D+00 E= 2.193056D-01
MO Center= 2.3D+00, 1.7D+00, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.276179 7 C s 159 -11.283599 6 C s
72 -10.273124 3 C s 160 9.119214 6 C px
189 7.353810 7 C px 130 -7.301086 5 C s
102 -7.235924 4 C px 256 6.527632 11 H s
266 5.643084 12 H s 132 5.533479 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219319D-01
MO Center= 4.2D-01, 2.9D+00, -5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.543342 5 C s 43 21.464161 2 C s
188 -20.902519 7 C s 159 -9.951067 6 C s
131 -8.734089 5 C px 103 7.380304 4 C py
246 -6.949933 10 H s 74 6.072748 3 C py
44 5.720536 2 C px 45 -5.511470 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295822D-01
MO Center= -4.1D-02, -6.9D-02, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.241902 2 C pz 104 -0.842713 4 C pz
162 0.506870 6 C pz 191 0.482908 7 C pz
100 0.360703 4 C pz 75 -0.333357 3 C pz
220 -0.270951 8 O pz 158 -0.233589 6 C pz
133 -0.207170 5 C pz 42 -0.188846 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.364871D-01
MO Center= 1.5D+00, 7.2D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.660412 2 C s 159 -18.045705 6 C s
131 -12.436224 5 C px 130 11.513872 5 C s
101 -9.532208 4 C s 188 -9.027467 7 C s
266 8.420256 12 H s 189 7.264876 7 C px
44 6.800167 2 C px 72 -6.749866 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417200D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.649458 5 C s 72 26.478715 3 C s
159 24.432611 6 C s 73 18.363273 3 C px
102 15.239389 4 C px 101 -14.994658 4 C s
160 -12.722901 6 C px 43 -11.568537 2 C s
45 11.301276 2 C py 44 -10.239994 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555253D-01
MO Center= 8.4D-01, -5.7D-02, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.871184 4 C pz 133 -2.673925 5 C pz
191 2.424819 7 C pz 46 -1.452823 2 C pz
75 -0.978573 3 C pz 187 -0.445739 7 C pz
100 -0.426145 4 C pz 129 0.411660 5 C pz
220 -0.323028 8 O pz 42 0.265868 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.594335D-01
MO Center= 6.9D-01, 1.1D+00, -8.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.223827 3 C s 74 13.173512 3 C py
103 -13.185596 4 C py 43 13.022688 2 C s
101 -11.182640 4 C s 130 -11.209378 5 C s
246 -7.021914 10 H s 102 6.352523 4 C px
256 6.258796 11 H s 161 -5.848130 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603711D-01
MO Center= 5.7D-01, -3.8D-01, -6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.322935 2 C s 72 -19.951883 3 C s
189 17.190409 7 C px 101 -16.502179 4 C s
130 15.634844 5 C s 132 15.316421 5 C py
102 -14.072170 4 C px 159 -12.803362 6 C s
160 10.338633 6 C px 190 -6.837722 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635993D-01
MO Center= 9.3D-02, 2.6D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.809284 3 C pz 46 3.631130 2 C pz
104 1.844726 4 C pz 162 -1.607146 6 C pz
133 0.627102 5 C pz 191 -0.523668 7 C pz
71 0.493179 3 C pz 158 0.440680 6 C pz
42 -0.381702 2 C pz 73 -0.375994 3 C px
Vector 51 Occ=0.000000D+00 E= 2.706049D-01
MO Center= 1.3D+00, 4.8D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.164392 2 C s 160 9.966543 6 C px
131 -8.280286 5 C px 276 -7.978040 13 H s
266 7.165233 12 H s 159 -6.573171 6 C s
103 6.344239 4 C py 44 5.401336 2 C px
161 -5.201099 6 C py 256 -5.023153 11 H s
Vector 52 Occ=0.000000D+00 E= 2.751995D-01
MO Center= 4.7D-01, 4.0D-01, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.187540 4 C s 159 -13.800397 6 C s
130 -12.181047 5 C s 103 -10.249965 4 C py
72 9.929032 3 C s 43 -9.021266 2 C s
132 -7.483188 5 C py 131 6.210912 5 C px
188 5.774053 7 C s 256 5.735047 11 H s
Vector 53 Occ=0.000000D+00 E= 2.812007D-01
MO Center= 4.4D-01, -5.0D-01, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.128290 7 C pz 46 7.479763 2 C pz
162 6.882886 6 C pz 133 -5.882885 5 C pz
75 -5.812259 3 C pz 104 5.245063 4 C pz
220 0.907552 8 O pz 189 -0.777384 7 C px
44 0.653189 2 C px 131 -0.637999 5 C px
Vector 54 Occ=0.000000D+00 E= 2.844861D-01
MO Center= 2.9D-01, 2.1D-02, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.864265 5 C s 72 -18.206796 3 C s
102 -9.151617 4 C px 188 -9.073871 7 C s
161 -8.758717 6 C py 159 8.698725 6 C s
131 -8.091847 5 C px 103 7.963031 4 C py
132 7.596156 5 C py 43 -7.497354 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055566D-01
MO Center= 6.1D-01, -2.7D-01, -7.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.139948 6 C s 43 62.288562 2 C s
72 36.205223 3 C s 130 -32.954664 5 C s
102 29.976890 4 C px 189 27.773191 7 C px
132 -25.062813 5 C py 73 16.095938 3 C px
190 -15.627746 7 C py 103 -14.892569 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154437D-01
MO Center= 1.2D+00, -6.6D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.796001 4 C s 188 -49.433275 7 C s
159 -45.260790 6 C s 132 -42.526435 5 C py
130 40.311928 5 C s 160 -37.535727 6 C px
43 -30.682409 2 C s 161 -27.444089 6 C py
73 -15.112407 3 C px 45 -13.726715 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267372D-01
MO Center= 1.1D-01, 1.9D-01, -3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.027477 4 C s 130 -44.206532 5 C s
188 39.348365 7 C s 43 -26.219760 2 C s
159 -25.819047 6 C s 103 -14.983766 4 C py
72 12.086325 3 C s 132 -9.656847 5 C py
131 9.548060 5 C px 189 8.328295 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385161D-01
MO Center= 1.5D-01, 3.2D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.153942 7 C s 72 -50.212622 3 C s
160 35.130567 6 C px 159 -30.094524 6 C s
132 29.708652 5 C py 102 -28.280486 4 C px
189 27.181523 7 C px 101 18.782266 4 C s
73 -16.939912 3 C px 161 13.200054 6 C py
Vector 59 Occ=0.000000D+00 E= 3.458065D-01
MO Center= 1.0D-01, 4.2D-01, -3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.173427 5 C s 43 43.094326 2 C s
159 -32.838172 6 C s 72 -29.725637 3 C s
188 -27.840699 7 C s 73 -21.537875 3 C px
44 19.657750 2 C px 45 -17.384119 2 C py
131 -11.623283 5 C px 103 11.415631 4 C py
Vector 60 Occ=0.000000D+00 E= 3.498003D-01
MO Center= 4.7D-01, -1.1D-02, -6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.322095 5 C pz 104 2.182110 4 C pz
162 1.883919 6 C pz 75 -1.779963 3 C pz
46 0.849738 2 C pz 191 -0.707452 7 C pz
158 -0.693857 6 C pz 187 0.670302 7 C pz
129 0.650800 5 C pz 71 0.621261 3 C pz
Vector 61 Occ=0.000000D+00 E= 3.626197D-01
MO Center= -4.1D-01, 8.6D-01, 1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.586760 7 C s 43 50.440313 2 C s
101 -38.816039 4 C s 72 21.550493 3 C s
130 18.691676 5 C s 102 17.490539 4 C px
73 15.123804 3 C px 44 14.307064 2 C px
159 -13.061856 6 C s 132 -11.278341 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811255D-01
MO Center= -1.7D+00, -1.3D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.724853 2 C pz 17 -2.192826 1 O pz
75 -1.712407 3 C pz 191 -1.214339 7 C pz
13 0.561245 1 O pz 220 -0.558257 8 O pz
133 -0.464398 5 C pz 104 0.456020 4 C pz
162 0.375523 6 C pz 44 0.307415 2 C px
Vector 63 Occ=0.000000D+00 E= 3.947373D-01
MO Center= -8.6D-02, 5.3D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.685847 7 C s 72 34.949051 3 C s
73 21.933978 3 C px 102 18.922933 4 C px
132 -17.883713 5 C py 160 -17.068274 6 C px
101 -15.717865 4 C s 43 14.176240 2 C s
161 -9.828040 6 C py 189 -8.452041 7 C px
Vector 64 Occ=0.000000D+00 E= 4.129843D-01
MO Center= 3.5D-01, 1.1D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.057379 7 C s 72 -28.525383 3 C s
43 -25.784407 2 C s 132 25.387056 5 C py
102 -22.784878 4 C px 159 20.064098 6 C s
160 19.013298 6 C px 130 -14.078853 5 C s
74 -11.114369 3 C py 44 -6.423288 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160438D-01
MO Center= 9.7D-01, 1.1D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.799611 4 C s 102 -13.475005 4 C px
159 -13.349188 6 C s 73 -12.696464 3 C px
43 -11.956164 2 C s 131 10.866741 5 C px
72 -10.497642 3 C s 130 9.970278 5 C s
188 9.055106 7 C s 256 8.375874 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225330D-01
MO Center= -3.0D-01, 1.4D+00, 4.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.821465 5 C s 103 20.240892 4 C py
188 -18.686543 7 C s 74 -16.860812 3 C py
72 -14.936538 3 C s 159 14.136437 6 C s
189 -10.802023 7 C px 256 -9.196512 11 H s
160 -9.075701 6 C px 43 -8.431489 2 C s
Vector 67 Occ=0.000000D+00 E= 4.357150D-01
MO Center= 6.5D-01, 2.3D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.546232 5 C s 43 25.936324 2 C s
72 -24.052949 3 C s 159 -21.441556 6 C s
73 -16.954240 3 C px 131 -15.619281 5 C px
45 -12.038965 2 C py 188 -11.804726 7 C s
102 -9.252433 4 C px 44 9.003955 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440176D-01
MO Center= 9.7D-01, -4.4D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.384494 5 C s 188 -13.881698 7 C s
43 12.595201 2 C s 159 -11.791717 6 C s
161 -11.706182 6 C py 131 -11.428329 5 C px
276 -8.164521 13 H s 45 -6.325315 2 C py
44 6.055209 2 C px 266 5.785067 12 H s
Vector 69 Occ=0.000000D+00 E= 4.543290D-01
MO Center= -1.3D-01, -1.6D+00, -4.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.767950 5 C s 72 -20.439606 3 C s
43 17.832479 2 C s 101 -15.913689 4 C s
132 13.220651 5 C py 102 -11.744925 4 C px
188 -11.392009 7 C s 44 10.361351 2 C px
131 -9.979449 5 C px 160 9.925092 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813450D-01
MO Center= -1.7D+00, -3.2D-01, 1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.094727 1 O s 130 -6.472494 5 C s
43 -5.064830 2 C s 235 -4.734330 9 H s
72 3.541978 3 C s 132 -3.389287 5 C py
102 3.272952 4 C px 103 -3.114869 4 C py
190 -2.645373 7 C py 217 2.609944 8 O s
Vector 71 Occ=0.000000D+00 E= 4.815177D-01
MO Center= -1.0D+00, -1.7D+00, 5.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.102911 7 C pz 46 -6.232396 2 C pz
162 -3.344137 6 C pz 220 -3.004939 8 O pz
75 2.934744 3 C pz 133 1.791000 5 C pz
17 1.698549 1 O pz 104 -1.641180 4 C pz
216 0.686218 8 O pz 44 -0.637933 2 C px
Vector 72 Occ=0.000000D+00 E= 4.910588D-01
MO Center= -1.3D+00, -5.4D-01, 9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.130208 2 C s 101 -28.645173 4 C s
160 25.569585 6 C px 132 20.098798 5 C py
189 17.719152 7 C px 188 16.354970 7 C s
72 -16.232835 3 C s 190 -12.837047 7 C py
159 -10.871686 6 C s 14 -9.115489 1 O s
Vector 73 Occ=0.000000D+00 E= 4.971073D-01
MO Center= 6.3D-04, -9.1D-01, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.932908 4 C s 159 -39.686645 6 C s
103 -18.308325 4 C py 130 -15.884957 5 C s
188 14.202957 7 C s 189 14.230602 7 C px
45 -13.461280 2 C py 132 -13.160745 5 C py
161 -9.073831 6 C py 43 -7.724609 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061071D-01
MO Center= 4.7D-01, 1.8D-01, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.214769 2 C s 101 -27.965263 4 C s
188 -24.564994 7 C s 130 22.821941 5 C s
131 -13.289294 5 C px 103 9.645295 4 C py
190 -6.817938 7 C py 102 6.412947 4 C px
44 6.272877 2 C px 266 5.588961 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236270D-01
MO Center= 2.1D-02, -6.8D-03, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.714515 5 C s 188 -13.659636 7 C s
161 -13.305413 6 C py 189 -9.762858 7 C px
44 9.565856 2 C px 73 -7.848360 3 C px
101 6.525352 4 C s 45 -5.394169 2 C py
190 5.078889 7 C py 276 -4.858310 13 H s
Vector 76 Occ=0.000000D+00 E= 5.451179D-01
MO Center= 2.8D-01, -2.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.934416 7 C s 159 -20.052645 6 C s
101 19.693548 4 C s 189 12.753452 7 C px
73 -10.019830 3 C px 72 -9.764192 3 C s
45 -7.878169 2 C py 160 7.669298 6 C px
217 -5.504990 8 O s 102 -4.981847 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595638D-01
MO Center= 3.9D-01, 2.0D-01, -5.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.034625 7 C s 43 -30.241003 2 C s
130 -29.621017 5 C s 159 13.665562 6 C s
101 11.284330 4 C s 132 10.924461 5 C py
161 10.837561 6 C py 44 -9.971424 2 C px
72 -9.557305 3 C s 102 -9.280814 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703596D-01
MO Center= -1.8D-01, -7.6D-01, -2.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.117668 2 C s 159 -34.482806 6 C s
188 -14.702884 7 C s 189 14.153051 7 C px
190 -10.214116 7 C py 130 9.014033 5 C s
45 -7.449820 2 C py 132 -6.571488 5 C py
102 5.962634 4 C px 126 5.646088 5 C s
Vector 79 Occ=0.000000D+00 E= 5.959209D-01
MO Center= -2.0D-01, -2.4D-01, -1.2D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.105721 3 C s 14 -5.931852 1 O s
131 4.827300 5 C px 217 4.805686 8 O s
103 -4.416814 4 C py 39 4.280114 2 C s
74 4.286325 3 C py 43 4.148759 2 C s
44 -4.159185 2 C px 73 3.273679 3 C px
Vector 80 Occ=0.000000D+00 E= 6.008068D-01
MO Center= 6.2D-01, 2.4D-01, -7.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.118598 4 C s 43 -12.690472 2 C s
155 7.630062 6 C s 188 7.574004 7 C s
130 -7.375344 5 C s 184 6.035723 7 C s
68 -6.000188 3 C s 159 -5.347014 6 C s
217 -4.953417 8 O s 72 3.783889 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141930D-01
MO Center= 3.4D-01, 3.0D-01, -4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.372472 2 C s 72 -8.464444 3 C s
189 7.898893 7 C px 14 -7.775323 1 O s
184 7.781695 7 C s 68 7.386024 3 C s
159 -6.486068 6 C s 160 6.205411 6 C px
39 6.044143 2 C s 130 5.822918 5 C s
Vector 82 Occ=0.000000D+00 E= 6.342954D-01
MO Center= 8.1D-01, 6.8D-01, -9.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.492594 2 C s 159 -7.673891 6 C s
160 7.027447 6 C px 101 -6.641278 4 C s
130 -5.671261 5 C s 189 5.465683 7 C px
131 -4.745503 5 C px 72 4.579665 3 C s
190 -4.276294 7 C py 74 4.092391 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418542D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.915436 2 C pz 75 -0.676466 3 C pz
142 0.493811 5 C dxz 115 0.455332 4 C dyz
17 -0.387186 1 O pz 55 -0.368481 2 C dxz
173 -0.361101 6 C dyz 100 0.327603 4 C pz
84 -0.317234 3 C dxz 43 0.311348 2 C s
Vector 84 Occ=0.000000D+00 E= 6.553453D-01
MO Center= -5.3D-02, 6.4D-01, -1.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.395647 3 C s 159 14.389323 6 C s
101 -14.150677 4 C s 188 -13.330750 7 C s
73 8.290630 3 C px 102 7.730245 4 C px
160 -7.621720 6 C px 97 7.275931 4 C s
189 -7.090013 7 C px 68 -6.658356 3 C s
Vector 85 Occ=0.000000D+00 E= 6.751025D-01
MO Center= 3.0D-01, 5.8D-01, -4.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.485384 6 C s 101 -11.371081 4 C s
126 11.005071 5 C s 97 -9.584591 4 C s
73 8.338945 3 C px 68 7.473234 3 C s
155 -6.598978 6 C s 103 5.805873 4 C py
130 -5.204630 5 C s 72 4.923039 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805566D-01
MO Center= 7.8D-02, 1.0D+00, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.912622 3 C pz 75 -0.640927 3 C pz
67 -0.585036 3 C pz 42 0.570214 2 C pz
100 0.534632 4 C pz 38 -0.405518 2 C pz
96 -0.400869 4 C pz 191 -0.323253 7 C pz
183 -0.243400 7 C pz 162 0.236925 6 C pz
Vector 87 Occ=0.000000D+00 E= 6.955531D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.197915 3 C pz 46 -1.080114 2 C pz
129 1.046359 5 C pz 191 0.888290 7 C pz
162 -0.701262 6 C pz 71 -0.681956 3 C pz
158 0.632437 6 C pz 125 -0.574945 5 C pz
43 -0.524229 2 C s 154 -0.432062 6 C pz
Vector 88 Occ=0.000000D+00 E= 6.977165D-01
MO Center= -2.4D-01, 2.2D-01, -1.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.471830 2 C s 159 -17.121564 6 C s
101 -14.661156 4 C s 189 13.036119 7 C px
130 -11.621127 5 C s 160 10.244823 6 C px
190 -8.357378 7 C py 73 8.071375 3 C px
161 7.716107 6 C py 126 -7.624066 5 C s
Vector 89 Occ=0.000000D+00 E= 7.224041D-01
MO Center= 6.7D-01, 2.1D-01, -7.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.235800 4 C pz 162 0.925630 6 C pz
104 -0.806246 4 C pz 158 -0.726704 6 C pz
191 -0.608833 7 C pz 42 -0.595175 2 C pz
187 -0.553671 7 C pz 96 -0.525469 4 C pz
46 0.508586 2 C pz 71 -0.348450 3 C pz
Vector 90 Occ=0.000000D+00 E= 7.305287D-01
MO Center= 1.4D-01, 8.0D-01, -3.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.543187 3 C s 132 -17.142741 5 C py
102 14.381930 4 C px 188 -14.210341 7 C s
159 -13.386323 6 C s 160 -10.995256 6 C px
130 -8.762840 5 C s 103 -8.296443 4 C py
101 7.521499 4 C s 74 7.212872 3 C py
Vector 91 Occ=0.000000D+00 E= 7.336951D-01
MO Center= 2.3D-01, 3.7D-01, -4.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.880953 6 C s 101 -16.174859 4 C s
130 -15.814317 5 C s 43 -15.117233 2 C s
72 14.035416 3 C s 45 11.354986 2 C py
73 11.122366 3 C px 68 -10.872155 3 C s
155 -10.380386 6 C s 189 -9.206050 7 C px
Vector 92 Occ=0.000000D+00 E= 7.532569D-01
MO Center= 4.6D-01, 3.5D-01, -6.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.981247 7 C s 130 -30.948244 5 C s
43 -27.511125 2 C s 101 24.271155 4 C s
39 12.991158 2 C s 44 -10.973968 2 C px
103 -9.469381 4 C py 131 8.839443 5 C px
126 8.468886 5 C s 189 7.540901 7 C px
Vector 93 Occ=0.000000D+00 E= 7.593803D-01
MO Center= -6.3D-01, 3.3D-01, 3.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.401461 3 C pz 46 1.337602 2 C pz
104 1.126512 4 C pz 187 -0.804240 7 C pz
71 0.657328 3 C pz 100 -0.617302 4 C pz
133 -0.597316 5 C pz 242 0.580139 9 H pz
158 0.509627 6 C pz 17 -0.374500 1 O pz
Vector 94 Occ=0.000000D+00 E= 7.733493D-01
MO Center= 2.2D-01, 3.4D-01, -3.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.444200 2 C pz 158 -1.227681 6 C pz
162 1.186158 6 C pz 71 -1.134209 3 C pz
133 -0.876583 5 C pz 75 0.686013 3 C pz
129 0.635686 5 C pz 191 -0.538572 7 C pz
57 0.521626 2 C dyz 46 -0.503795 2 C pz
Vector 95 Occ=0.000000D+00 E= 7.771050D-01
MO Center= 1.1D+00, 4.2D-01, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.223539 5 C pz 104 2.094917 4 C pz
129 1.631422 5 C pz 162 1.629551 6 C pz
75 -1.548818 3 C pz 100 -1.466157 4 C pz
71 0.963267 3 C pz 46 0.892879 2 C pz
158 -0.871977 6 C pz 191 -0.825105 7 C pz
Vector 96 Occ=0.000000D+00 E= 7.836311D-01
MO Center= 1.2D+00, 2.9D-01, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.529628 5 C s 188 -20.480047 7 C s
159 14.651644 6 C s 97 12.850736 4 C s
189 -10.113539 7 C px 101 -9.824859 4 C s
160 -9.440217 6 C px 126 -8.332739 5 C s
103 7.345460 4 C py 39 6.125003 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006678D-01
MO Center= 7.5D-01, 1.0D+00, -8.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.550147 2 C s 188 -29.257921 7 C s
130 24.545513 5 C s 101 -21.518375 4 C s
97 14.282477 4 C s 131 -13.280384 5 C px
126 -11.239439 5 C s 74 10.185269 3 C py
39 -9.971771 2 C s 159 -9.430821 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063625D-01
MO Center= 1.0D+00, 9.8D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.225812 2 C s 102 12.314112 4 C px
72 11.326683 3 C s 188 -11.008174 7 C s
132 -10.415094 5 C py 126 8.515863 5 C s
160 -7.418575 6 C px 255 -6.449948 11 H s
43 6.253835 2 C s 103 6.173428 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159206D-01
MO Center= 1.2D+00, 5.7D-01, -2.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.516968 6 C s 72 24.460256 3 C s
130 -23.985189 5 C s 73 17.712770 3 C px
43 -15.361893 2 C s 131 14.082939 5 C px
101 -13.386269 4 C s 160 -12.634578 6 C px
45 12.092017 2 C py 155 -12.015978 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161703D-01
MO Center= 2.5D-01, -1.2D-01, 3.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.113495 6 C s 72 4.505842 3 C s
130 -4.265546 5 C s 73 3.094279 3 C px
101 -2.580490 4 C s 43 -2.541256 2 C s
131 2.359344 5 C px 155 -2.242621 6 C s
45 2.180271 2 C py 102 2.164116 4 C px
Vector 101 Occ=0.000000D+00 E= 8.264494D-01
MO Center= 9.4D-01, 1.5D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.462971 2 C s 159 -16.048479 6 C s
160 15.098222 6 C px 101 -11.291817 4 C s
68 -10.664597 3 C s 184 -8.300030 7 C s
39 8.227773 2 C s 189 8.070258 7 C px
132 7.652251 5 C py 44 7.115214 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323876D-01
MO Center= 1.7D-01, -4.4D-01, -3.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.187467 7 C s 101 12.087043 4 C s
159 -8.888859 6 C s 126 7.683471 5 C s
39 -7.001262 2 C s 188 6.801441 7 C s
130 -6.592173 5 C s 103 -6.359536 4 C py
217 -5.795661 8 O s 161 -5.394256 6 C py
Vector 103 Occ=0.000000D+00 E= 8.586321D-01
MO Center= 6.8D-01, 3.4D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.813624 6 C pz 42 0.750621 2 C pz
187 -0.752408 7 C pz 71 -0.740916 3 C pz
46 0.528603 2 C pz 242 0.481789 9 H pz
173 0.465790 6 C dyz 262 0.459949 11 H pz
17 -0.430442 1 O pz 202 0.398546 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747601D-01
MO Center= 7.8D-01, 8.2D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.983871 3 C pz 187 0.712294 7 C pz
42 -0.694089 2 C pz 75 -0.604750 3 C pz
129 -0.603188 5 C pz 272 0.603011 12 H pz
84 0.469644 3 C dxz 46 0.446748 2 C pz
100 -0.368333 4 C pz 252 -0.369278 10 H pz
Vector 105 Occ=0.000000D+00 E= 8.794158D-01
MO Center= 4.9D-01, 1.7D-02, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.474139 7 C s 72 -11.979551 3 C s
130 -11.281944 5 C s 43 -10.603381 2 C s
132 10.242572 5 C py 68 9.361031 3 C s
102 -8.834764 4 C px 160 8.309374 6 C px
101 7.265519 4 C s 184 -6.986457 7 C s
Vector 106 Occ=0.000000D+00 E= 9.042098D-01
MO Center= -1.0D-01, -1.5D-01, -9.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.090045 7 C s 155 12.620694 6 C s
39 -9.244492 2 C s 72 7.951972 3 C s
132 -7.160167 5 C py 160 -6.025986 6 C px
68 5.664227 3 C s 189 -5.542314 7 C px
130 5.472291 5 C s 102 5.247987 4 C px
Vector 107 Occ=0.000000D+00 E= 9.167336D-01
MO Center= -3.5D-01, 5.5D-01, 8.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.906042 6 C pz 187 -0.881420 7 C pz
242 -0.749015 9 H pz 100 -0.682653 4 C pz
46 -0.660832 2 C pz 55 0.506165 2 C dxz
262 0.490667 11 H pz 200 0.479241 7 C dxz
191 0.424311 7 C pz 162 -0.398191 6 C pz
Vector 108 Occ=0.000000D+00 E= 9.367672D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.216457 4 C s 155 10.048586 6 C s
159 -9.772580 6 C s 126 -9.530832 5 C s
39 8.671341 2 C s 72 8.557313 3 C s
68 -8.312154 3 C s 103 -8.274818 4 C py
132 -7.284184 5 C py 184 -7.163217 7 C s
Vector 109 Occ=0.000000D+00 E= 9.510513D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.554361 2 C s 72 -8.868200 3 C s
184 -8.621412 7 C s 159 8.570270 6 C s
101 -8.377140 4 C s 68 -7.654994 3 C s
132 7.476708 5 C py 41 7.390406 2 C py
97 7.335207 4 C s 128 -6.934421 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602847D-01
MO Center= 2.1D-01, 3.7D-02, -3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.711800 2 C dxz 202 0.652659 7 C dyz
282 0.609253 13 H pz 252 0.547026 10 H pz
113 0.454177 4 C dxz 144 0.409762 5 C dyz
57 -0.318108 2 C dyz 158 -0.317704 6 C pz
173 0.291000 6 C dyz 115 -0.263689 4 C dyz
Vector 111 Occ=0.000000D+00 E= 9.878880D-01
MO Center= 1.4D-01, 1.5D-01, -3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.444440 4 C s 43 -7.580843 2 C s
68 4.461673 3 C s 159 -4.401807 6 C s
41 -3.969172 2 C py 184 -3.950095 7 C s
132 -3.375394 5 C py 161 -3.330189 6 C py
103 -3.129493 4 C py 155 3.027243 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010244D+00
MO Center= 3.9D-02, 3.1D-01, -2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.233403 4 C s 159 -16.100199 6 C s
184 10.311037 7 C s 39 10.221544 2 C s
73 -9.809974 3 C px 130 9.656524 5 C s
72 -9.046078 3 C s 45 -7.108099 2 C py
161 -6.202731 6 C py 102 -5.644347 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042208D+00
MO Center= 2.2D-01, 3.6D-01, -4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.535489 2 C pz 71 -1.479948 3 C pz
187 -1.484621 7 C pz 158 1.128843 6 C pz
100 0.906522 4 C pz 86 0.850957 3 C dyz
129 -0.810036 5 C pz 171 -0.768653 6 C dxz
113 -0.488508 4 C dxz 144 0.486170 5 C dyz
Vector 114 Occ=0.000000D+00 E= 1.067652D+00
MO Center= -3.9D-01, 5.4D-01, 1.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.760683 2 C s 39 8.262046 2 C s
189 8.140788 7 C px 188 7.393478 7 C s
160 6.768348 6 C px 159 -6.517636 6 C s
101 -6.305475 4 C s 41 -6.134021 2 C py
69 -5.881840 3 C px 14 -5.561190 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095251D+00
MO Center= -1.2D-01, -4.9D-01, -9.1D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.041918 5 C s 185 12.947852 7 C px
41 -12.581973 2 C py 188 -12.575964 7 C s
43 10.764626 2 C s 159 -9.475068 6 C s
68 8.439950 3 C s 155 -7.200001 6 C s
39 6.080413 2 C s 184 -5.674589 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111460D+00
MO Center= 6.8D-02, 1.6D-01, -2.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.312744 4 C s 43 -8.291050 2 C s
186 -7.157748 7 C py 130 -6.894002 5 C s
188 6.111273 7 C s 217 -5.974875 8 O s
157 4.641856 6 C py 99 4.499500 4 C py
155 3.626075 6 C s 103 -3.354394 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125493D+00
MO Center= -2.7D-02, 2.2D-01, -1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.856703 2 C s 101 -10.727249 4 C s
68 9.907084 3 C s 40 -9.260681 2 C px
14 -8.748599 1 O s 130 7.978800 5 C s
103 5.474143 4 C py 70 -5.408493 3 C py
157 5.343875 6 C py 72 -5.207060 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151393D+00
MO Center= 9.8D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.035244 4 C dxz 158 1.032025 6 C pz
142 0.943649 5 C dxz 71 0.909785 3 C pz
144 0.752040 5 C dyz 252 -0.744784 10 H pz
262 -0.621261 11 H pz 282 -0.583906 13 H pz
202 0.545713 7 C dyz 115 0.539357 4 C dyz
Vector 119 Occ=0.000000D+00 E= 1.164912D+00
MO Center= 1.9D-01, 2.4D-01, -3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.834266 4 C s 39 8.035962 2 C s
97 -7.355564 4 C s 186 -7.148700 7 C py
159 -5.541641 6 C s 184 -5.487252 7 C s
41 -4.722860 2 C py 188 4.563134 7 C s
40 3.967789 2 C px 43 -3.823841 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184407D+00
MO Center= 1.1D+00, 6.2D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.763547 5 C pz 158 -1.494784 6 C pz
200 1.168081 7 C dxz 272 -0.993156 12 H pz
55 0.927748 2 C dxz 100 -0.883277 4 C pz
115 0.706895 4 C dyz 42 0.695001 2 C pz
84 0.686000 3 C dxz 86 0.688987 3 C dyz
Vector 121 Occ=0.000000D+00 E= 1.202215D+00
MO Center= 8.5D-01, 1.1D+00, -9.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.195937 4 C pz 71 -1.734696 3 C pz
129 -1.473817 5 C pz 171 0.985621 6 C dxz
262 -0.909413 11 H pz 144 -0.815890 5 C dyz
57 0.784548 2 C dyz 104 -0.763751 4 C pz
42 0.720880 2 C pz 75 0.694490 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226369D+00
MO Center= -4.3D-01, 2.1D-01, 1.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.474798 7 C s 184 8.403201 7 C s
130 -7.861246 5 C s 14 -6.598146 1 O s
44 -5.942250 2 C px 126 5.943264 5 C s
186 5.243145 7 C py 189 5.192098 7 C px
10 4.881023 1 O s 72 -4.882560 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241413D+00
MO Center= -1.7D+00, -3.0D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.794345 4 C s 155 10.387971 6 C s
43 -10.018198 2 C s 72 -9.871297 3 C s
126 -7.968258 5 C s 188 7.864414 7 C s
68 -7.557851 3 C s 159 7.393574 6 C s
14 7.017145 1 O s 132 6.235514 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245307D+00
MO Center= 2.1D-01, -5.5D-02, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.299410 2 C pz 187 -1.151545 7 C pz
57 -1.093652 2 C dyz 202 -1.056379 7 C dyz
158 1.020113 6 C pz 282 -0.951472 13 H pz
191 -0.889425 7 C pz 115 -0.799588 4 C dyz
173 -0.802424 6 C dyz 17 -0.754141 1 O pz
Vector 125 Occ=0.000000D+00 E= 1.268730D+00
MO Center= 1.0D+00, 5.0D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.804415 3 C s 97 -8.807418 4 C s
43 7.805320 2 C s 130 7.170486 5 C s
188 -5.702820 7 C s 186 -4.403890 7 C py
184 -4.065854 7 C s 98 3.996942 4 C px
41 -3.943610 2 C py 128 3.911732 5 C py
Vector 126 Occ=0.000000D+00 E= 1.272944D+00
MO Center= -1.8D+00, -7.0D-03, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.011401 1 O pz 46 1.579113 2 C pz
17 -1.250881 1 O pz 42 -0.782087 2 C pz
9 -0.729498 1 O pz 84 -0.674932 3 C dxz
75 -0.662520 3 C pz 191 -0.551790 7 C pz
216 0.530805 8 O pz 55 0.448273 2 C dxz
Vector 127 Occ=0.000000D+00 E= 1.279087D+00
MO Center= -1.0D-01, -8.4D-01, -1.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.054030 3 C s 126 29.220184 5 C s
155 -29.196732 6 C s 97 -28.882268 4 C s
39 -28.387492 2 C s 184 22.389783 7 C s
40 -13.800059 2 C px 127 -13.839707 5 C px
70 -12.643968 3 C py 99 12.266460 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295346D+00
MO Center= -7.3D-02, -7.6D-02, -1.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.769160 7 C s 39 14.552411 2 C s
188 12.591968 7 C s 43 -12.503678 2 C s
155 11.358416 6 C s 101 10.597208 4 C s
130 -10.299238 5 C s 97 10.146667 4 C s
126 -9.601229 5 C s 68 -9.176321 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310599D+00
MO Center= 5.2D-01, 1.7D-01, -6.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.463891 5 C s 184 21.322739 7 C s
97 -20.264950 4 C s 155 -20.334551 6 C s
68 16.852690 3 C s 39 -16.457876 2 C s
99 10.426907 4 C py 127 -10.307038 5 C px
157 -10.154780 6 C py 101 -8.085156 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346731D+00
MO Center= -6.2D-01, 3.6D-01, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.239476 3 C s 188 10.642621 7 C s
39 -8.110422 2 C s 160 6.836696 6 C px
97 -6.790811 4 C s 132 6.449754 5 C py
72 -6.218341 3 C s 155 -6.096757 6 C s
70 -5.875791 3 C py 10 5.734794 1 O s
Vector 131 Occ=0.000000D+00 E= 1.349886D+00
MO Center= -3.8D-01, 4.9D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.322270 3 C s 155 -9.629712 6 C s
40 -6.944539 2 C px 184 5.833540 7 C s
70 -5.524407 3 C py 185 5.144389 7 C px
44 -4.514525 2 C px 10 -4.442726 1 O s
64 -4.438225 3 C s 14 -4.323143 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357017D+00
MO Center= -7.6D-01, -1.7D+00, 5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.073976 7 C pz 46 -2.425513 2 C pz
216 2.096737 8 O pz 220 -1.827376 8 O pz
162 -1.389111 6 C pz 202 1.201286 7 C dyz
75 1.053465 3 C pz 55 -0.957395 2 C dxz
17 0.807951 1 O pz 200 0.785191 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378649D+00
MO Center= 7.3D-02, 4.7D-01, -2.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.036162 4 C s 184 -11.098316 7 C s
43 10.158311 2 C s 101 -8.722852 4 C s
10 7.443503 1 O s 39 -7.461855 2 C s
69 -6.370310 3 C px 40 5.637541 2 C px
155 -4.893560 6 C s 68 -4.274779 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385636D+00
MO Center= 5.2D-01, 2.3D-01, -6.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.304946 2 C s 126 16.344101 5 C s
159 -12.917252 6 C s 39 -9.148168 2 C s
160 4.838368 6 C px 189 4.701494 7 C px
99 4.403732 4 C py 127 -4.374418 5 C px
97 -4.136575 4 C s 130 -4.098174 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402920D+00
MO Center= 5.4D-01, 8.1D-02, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.623031 4 C dxz 173 1.441286 6 C dyz
200 1.422389 7 C dxz 171 1.341517 6 C dxz
84 1.233503 3 C dxz 115 -0.926776 4 C dyz
71 0.796862 3 C pz 187 0.652660 7 C pz
129 -0.575418 5 C pz 86 0.527996 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415770D+00
MO Center= 2.2D-01, 1.7D-01, -4.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.898689 5 C dyz 57 1.782623 2 C dyz
84 1.694019 3 C dxz 158 0.839348 6 C pz
173 0.796524 6 C dyz 115 0.786234 4 C dyz
171 0.689609 6 C dxz 200 -0.674682 7 C dxz
42 0.615091 2 C pz 71 -0.536663 3 C pz
Vector 137 Occ=0.000000D+00 E= 1.427204D+00
MO Center= 2.9D-01, -9.2D-03, -3.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.761980 4 C s 130 8.558776 5 C s
159 -8.003763 6 C s 97 -7.079569 4 C s
126 -6.805528 5 C s 155 5.317635 6 C s
39 4.686228 2 C s 184 -4.430618 7 C s
40 4.397291 2 C px 73 -4.410319 3 C px
Vector 138 Occ=0.000000D+00 E= 1.435009D+00
MO Center= -5.6D-01, -1.6D+00, 3.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.182589 6 C s 43 22.494495 2 C s
189 12.598248 7 C px 160 6.113722 6 C px
190 -5.684979 7 C py 45 -5.590970 2 C py
39 -5.502194 2 C s 97 -5.043560 4 C s
126 3.478693 5 C s 72 -3.398033 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440952D+00
MO Center= 1.1D+00, -3.7D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.804667 5 C s 43 15.649888 2 C s
155 13.973650 6 C s 97 12.868777 4 C s
72 -10.859793 3 C s 159 -10.546404 6 C s
130 9.322158 5 C s 68 -6.963346 3 C s
160 6.903592 6 C px 156 -6.856125 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455843D+00
MO Center= 2.7D-01, 1.0D-01, -4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.654206 5 C dxz 202 1.359574 7 C dyz
42 -1.300513 2 C pz 187 1.245350 7 C pz
191 -1.146825 7 C pz 55 -1.121088 2 C dxz
46 1.081469 2 C pz 57 1.017256 2 C dyz
86 -0.900557 3 C dyz 115 -0.844577 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478646D+00
MO Center= 7.7D-01, 7.9D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.925658 4 C s 68 -10.917650 3 C s
39 10.154235 2 C s 184 -8.972702 7 C s
43 6.199262 2 C s 40 6.091419 2 C px
186 -5.286743 7 C py 101 -4.587013 4 C s
69 -3.662455 3 C px 70 3.614683 3 C py
Vector 142 Occ=0.000000D+00 E= 1.498090D+00
MO Center= 9.3D-01, 3.6D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.960044 5 C s 68 17.568764 3 C s
188 17.010067 7 C s 155 -16.797725 6 C s
97 -16.368974 4 C s 98 13.227572 4 C px
72 -12.944619 3 C s 128 -12.440788 5 C py
43 -12.270232 2 C s 69 11.951260 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501125D+00
MO Center= 7.0D-01, 1.0D+00, -8.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.150682 7 C s 97 -14.575302 4 C s
69 9.873463 3 C px 155 -9.918928 6 C s
41 9.283426 2 C py 43 -9.092475 2 C s
186 7.733166 7 C py 72 -5.991493 3 C s
98 5.809937 4 C px 126 5.798078 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511701D+00
MO Center= 6.9D-01, 4.1D-01, -8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.871669 3 C dyz 171 1.559938 6 C dxz
115 -1.339015 4 C dyz 173 -1.323287 6 C dyz
113 -1.161716 4 C dxz 84 -0.871533 3 C dxz
202 0.807134 7 C dyz 57 0.785769 2 C dyz
282 -0.757562 13 H pz 142 -0.713967 5 C dxz
Vector 145 Occ=0.000000D+00 E= 1.518797D+00
MO Center= 8.6D-01, -3.4D-01, -9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.899939 7 C s 155 -15.195020 6 C s
126 14.658754 5 C s 39 -12.076651 2 C s
186 10.795562 7 C py 159 8.994688 6 C s
188 -8.080678 7 C s 68 -7.165708 3 C s
157 -6.795330 6 C py 41 6.592293 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538617D+00
MO Center= 8.8D-01, 5.5D-01, -9.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.003027 3 C s 97 -19.532428 4 C s
126 17.264335 5 C s 39 -12.665640 2 C s
99 10.366271 4 C py 40 -8.851395 2 C px
70 -8.729622 3 C py 213 6.530743 8 O s
101 6.151192 4 C s 128 6.177415 5 C py
Vector 147 Occ=0.000000D+00 E= 1.555373D+00
MO Center= 2.9D-01, 6.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.566154 2 C s 39 11.356149 2 C s
155 -11.373098 6 C s 159 -9.727401 6 C s
101 -5.897250 4 C s 74 5.713314 3 C py
185 5.490839 7 C px 131 -5.341510 5 C px
189 5.357119 7 C px 102 5.127533 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578915D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.229296 7 C s 39 13.930657 2 C s
68 -10.343861 3 C s 160 9.541950 6 C px
130 -7.986777 5 C s 72 -7.273663 3 C s
10 6.645955 1 O s 40 6.395935 2 C px
132 6.281405 5 C py 126 6.206842 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604419D+00
MO Center= -8.4D-01, 7.2D-01, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.240665 6 C s 186 -9.370793 7 C py
41 -8.492019 2 C py 130 -8.061077 5 C s
184 -7.471717 7 C s 72 6.662807 3 C s
73 6.600627 3 C px 97 -6.121931 4 C s
128 5.740337 5 C py 213 -5.727041 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611839D+00
MO Center= 8.1D-01, 1.7D-02, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.397793 2 C s 186 -12.389193 7 C py
40 11.764641 2 C px 68 -9.725981 3 C s
213 -8.914030 8 O s 184 -8.133837 7 C s
126 7.709118 5 C s 10 7.045198 1 O s
43 -6.701496 2 C s 188 -5.162969 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637789D+00
MO Center= 4.2D-01, 2.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.241984 2 C s 68 -17.313465 3 C s
184 -16.496780 7 C s 43 -10.745511 2 C s
97 10.085714 4 C s 130 -9.903451 5 C s
155 9.813061 6 C s 188 9.112150 7 C s
131 6.977522 5 C px 41 -5.777551 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647231D+00
MO Center= 3.8D-01, 6.7D-02, -5.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.769070 5 C dyz 113 -2.235365 4 C dxz
84 -1.785865 3 C dxz 171 1.672900 6 C dxz
57 -1.627552 2 C dyz 86 -1.591877 3 C dyz
115 1.441383 4 C dyz 173 1.293286 6 C dyz
200 1.066710 7 C dxz 229 0.576576 8 O dxz
Vector 153 Occ=0.000000D+00 E= 1.651542D+00
MO Center= 1.2D-02, 3.9D-01, -1.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.292073 2 C s 188 15.318190 7 C s
184 -15.032867 7 C s 155 14.238121 6 C s
185 -13.720354 7 C px 130 -13.019073 5 C s
156 -10.796871 6 C px 101 9.177980 4 C s
70 8.765142 3 C py 41 8.283030 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668159D+00
MO Center= 3.5D-01, 6.9D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.895490 6 C s 101 -12.453614 4 C s
155 -11.923296 6 C s 68 -10.829722 3 C s
97 10.708362 4 C s 72 9.976861 3 C s
73 8.685779 3 C px 184 7.230493 7 C s
45 7.021783 2 C py 102 6.597572 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700388D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.857391 5 C dxz 115 -2.404361 4 C dyz
173 2.038564 6 C dyz 86 1.483684 3 C dyz
113 -1.329421 4 C dxz 133 1.291318 5 C pz
104 -1.237990 4 C pz 162 -1.220087 6 C pz
84 -1.194418 3 C dxz 191 1.195794 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.714847D+00
MO Center= 9.3D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.752887 2 C s 130 18.665603 5 C s
188 -12.750800 7 C s 97 9.601761 4 C s
159 -8.979449 6 C s 155 8.756404 6 C s
131 -7.920406 5 C px 101 -7.716091 4 C s
126 -7.554386 5 C s 72 -6.514587 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734208D+00
MO Center= 2.2D-01, -1.7D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.097735 7 C s 155 29.720539 6 C s
68 -28.376683 3 C s 39 26.911291 2 C s
126 -26.075955 5 C s 97 21.661812 4 C s
185 -12.195889 7 C px 40 11.134444 2 C px
213 -10.656254 8 O s 101 -10.290505 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817444D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.769394 6 C s 72 6.042158 3 C s
160 -5.038699 6 C px 43 -4.972577 2 C s
73 4.737451 3 C px 45 4.333581 2 C py
131 4.327165 5 C px 130 -4.097028 5 C s
101 -3.393698 4 C s 126 3.289389 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848105D+00
MO Center= -8.4D-02, -1.8D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.295582 2 C s 184 -14.833436 7 C s
126 -10.830057 5 C s 68 -10.741149 3 C s
97 10.779812 4 C s 186 -10.411401 7 C py
188 -8.702804 7 C s 155 8.400027 6 C s
40 7.998583 2 C px 157 7.219232 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899810D+00
MO Center= -2.8D-02, -7.8D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.843989 2 C s 68 -10.936173 3 C s
155 9.663088 6 C s 184 -6.409374 7 C s
186 -6.076090 7 C py 126 -5.905032 5 C s
213 -5.833316 8 O s 101 5.631467 4 C s
40 5.549564 2 C px 97 5.424127 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939075D+00
MO Center= -1.3D+00, -6.8D-01, 9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.398450 1 O dyz 200 -1.194537 7 C dxz
229 1.095947 8 O dxz 171 -1.002440 6 C dxz
242 -0.618767 9 H pz 144 -0.585010 5 C dyz
202 0.530042 7 C dyz 13 0.516975 1 O pz
42 -0.488752 2 C pz 231 -0.452350 8 O dyz
Vector 162 Occ=0.000000D+00 E= 1.944914D+00
MO Center= 4.4D-01, -4.4D-01, -5.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.389897 6 C s 155 -5.784987 6 C s
43 -4.513185 2 C s 68 4.399962 3 C s
126 3.837775 5 C s 39 -3.634188 2 C s
73 3.139612 3 C px 172 3.078395 6 C dyy
97 -2.638939 4 C s 157 -2.609249 6 C py
Vector 163 Occ=0.000000D+00 E= 2.030803D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.734307 7 C s 68 -4.770695 3 C s
132 3.912638 5 C py 160 3.899248 6 C px
72 -3.801943 3 C s 130 -3.816727 5 C s
56 3.686253 2 C dyy 97 3.432995 4 C s
82 -3.385442 3 C dxx 161 3.020977 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075967D+00
MO Center= -1.3D+00, -2.8D-01, 9.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.733659 2 C dxz 26 1.678987 1 O dxz
231 1.025152 8 O dyz 84 -0.786480 3 C dxz
86 0.764385 3 C dyz 13 0.750458 1 O pz
200 0.556380 7 C dxz 113 -0.457254 4 C dxz
216 0.405144 8 O pz 171 0.356094 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.093494D+00
MO Center= 9.6D-01, 7.2D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.313066 6 C s 39 4.775492 2 C s
98 -4.751296 4 C px 186 -4.692998 7 C py
128 4.622217 5 C py 68 -4.573772 3 C s
184 -4.439415 7 C s 69 -4.304581 3 C px
141 4.133652 5 C dxy 112 -3.686649 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104328D+00
MO Center= -9.7D-01, -2.9D-01, 7.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.395171 2 C dyz 200 -1.943716 7 C dxz
171 -1.437701 6 C dxz 28 -1.391791 1 O dyz
84 1.379313 3 C dxz 144 -1.380819 5 C dyz
86 1.211868 3 C dyz 202 1.111027 7 C dyz
113 1.089664 4 C dxz 173 -0.907857 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151388D+00
MO Center= 9.6D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.165007 4 C s 68 -6.599996 3 C s
112 -5.827365 4 C dxy 83 -5.477170 3 C dxy
126 -4.259687 5 C s 141 -3.693047 5 C dxy
69 -3.568235 3 C px 39 3.134449 2 C s
159 -2.996832 6 C s 40 2.718653 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164795D+00
MO Center= 1.5D+00, 6.3D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.291714 5 C s 155 -8.628816 6 C s
97 -7.825401 4 C s 143 5.408807 5 C dyy
130 5.165947 5 C s 68 5.130584 3 C s
157 -5.042195 6 C py 39 -4.525472 2 C s
127 -4.319075 5 C px 99 4.145056 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257957D+00
MO Center= -1.5D-01, -3.9D-01, -5.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.978580 4 C s 43 -9.416645 2 C s
155 9.009267 6 C s 68 -8.611847 3 C s
126 -7.687332 5 C s 40 7.647908 2 C px
97 6.871680 4 C s 188 6.593758 7 C s
186 -5.632047 7 C py 39 5.314937 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366863D+00
MO Center= 3.1D-01, 5.7D-01, -5.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.865758 11 H s 114 -8.671592 4 C dyy
112 -7.544805 4 C dxy 244 -7.393935 10 H s
93 -7.099650 4 C s 97 6.767065 4 C s
83 -6.430957 3 C dxy 85 5.766475 3 C dyy
68 -5.258190 3 C s 64 5.105385 3 C s
Vector 171 Occ=0.000000D+00 E= 2.375020D+00
MO Center= -6.5D-01, -1.1D+00, 4.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.567457 7 C dyz 55 -1.980390 2 C dxz
231 1.637206 8 O dyz 200 1.236089 7 C dxz
216 1.130417 8 O pz 26 -1.066288 1 O dxz
229 1.007535 8 O dxz 173 -0.896577 6 C dyz
86 -0.798448 3 C dyz 171 0.705406 6 C dxz
Vector 172 Occ=0.000000D+00 E= 2.388613D+00
MO Center= -4.0D-01, 1.3D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.807044 5 C dxx 264 -7.645710 12 H s
122 6.988157 5 C s 130 6.951560 5 C s
172 -5.978928 6 C dyy 126 -5.198410 5 C s
114 -5.103448 4 C dyy 274 5.024353 13 H s
151 -4.935872 6 C s 254 4.861099 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506786D+00
MO Center= -9.8D-01, 1.6D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.198627 4 C s 140 9.654466 5 C dxx
10 9.558550 1 O s 43 9.161487 2 C s
264 -8.666271 12 H s 126 -7.900757 5 C s
97 7.569932 4 C s 155 7.225768 6 C s
234 -7.214550 9 H s 274 7.194257 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545492D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.317615 1 O s 130 4.080251 5 C s
126 3.762533 5 C s 72 -3.617476 3 C s
53 -3.300785 2 C dxx 11 3.248421 1 O px
39 -3.208051 2 C s 159 2.819847 6 C s
103 2.688278 4 C py 264 2.643272 12 H s
Vector 175 Occ=0.000000D+00 E= 2.634039D+00
MO Center= -7.8D-01, 4.4D-01, 4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.386190 3 C dxy 68 11.046086 3 C s
130 -10.587525 5 C s 97 -10.171058 4 C s
39 -10.037988 2 C s 126 9.846706 5 C s
244 9.771396 10 H s 112 9.044159 4 C dxy
254 -8.341854 11 H s 155 -8.091908 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701770D+00
MO Center= -5.9D-01, -8.9D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.113148 6 C dxy 10 -7.556310 1 O s
274 7.313444 13 H s 199 6.683786 7 C dxy
126 -6.124654 5 C s 264 -5.829171 12 H s
140 5.741889 5 C dxx 155 5.188260 6 C s
172 -4.098407 6 C dyy 188 3.906833 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797506D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628143 3 C pz 38 0.609812 2 C pz
125 0.601959 5 C pz 96 0.583125 4 C pz
63 -0.568689 3 C pz 183 0.564789 7 C pz
121 -0.553487 5 C pz 92 -0.536433 4 C pz
34 -0.532153 2 C pz 154 0.486892 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813652D+00
MO Center= -9.1D-01, -1.1D+00, 6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.593915 6 C s 43 7.494217 2 C s
188 -7.000977 7 C s 159 -5.724303 6 C s
199 5.143249 7 C dxy 213 -4.843591 8 O s
126 -4.769364 5 C s 68 -4.454657 3 C s
170 4.439154 6 C dxy 40 3.856535 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835739D+00
MO Center= -8.1D-01, -1.4D+00, 5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.449429 8 O s 186 6.486072 7 C py
39 -5.315846 2 C s 10 -5.236190 1 O s
215 4.711026 8 O py 180 -4.366518 7 C s
201 -4.273547 7 C dyy 40 -4.203489 2 C px
185 3.925709 7 C px 72 3.622195 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946368D+00
MO Center= -1.5D+00, 8.6D-02, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.376712 6 C s 101 6.275559 4 C s
188 6.094014 7 C s 189 4.498150 7 C px
68 3.304996 3 C s 54 -3.024171 2 C dxy
44 -2.759826 2 C px 201 -2.733192 7 C dyy
130 -2.646081 5 C s 213 2.622031 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973831D+00
MO Center= 1.1D+00, 7.1D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.256077 5 C pz 67 -1.077368 3 C pz
121 -0.933398 5 C pz 63 0.795378 3 C pz
113 -0.557687 4 C dxz 154 0.415717 6 C pz
57 0.405259 2 C dyz 173 -0.370224 6 C dyz
200 -0.362530 7 C dxz 129 -0.352469 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990502D+00
MO Center= 1.1D+00, 7.8D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.348328 4 C pz 92 -0.992160 4 C pz
154 -0.918824 6 C pz 144 -0.709535 5 C dyz
150 0.679407 6 C pz 84 -0.546266 3 C dxz
38 -0.467702 2 C pz 100 -0.353910 4 C pz
34 0.336415 2 C pz 125 0.321606 5 C pz
Vector 183 Occ=0.000000D+00 E= 2.991581D+00
MO Center= 1.3D+00, 9.6D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.045834 5 C s 254 3.251731 11 H s
264 3.034274 12 H s 213 -2.863495 8 O s
101 2.786582 4 C s 184 2.761450 7 C s
244 2.530203 10 H s 40 -2.366516 2 C px
10 -2.298257 1 O s 274 1.933067 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013949D+00
MO Center= 5.8D-02, 8.6D-04, -2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.259412 2 C pz 154 -0.976779 6 C pz
34 -0.895045 2 C pz 150 0.728309 6 C pz
67 -0.533122 3 C pz 200 0.447068 7 C dxz
84 0.440156 3 C dxz 183 0.419512 7 C pz
86 0.407014 3 C dyz 63 0.389596 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066575D+00
MO Center= -1.2D-01, -4.3D-01, -8.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.478384 7 C pz 179 -1.011616 7 C pz
231 -0.653510 8 O dyz 67 -0.647460 3 C pz
187 -0.644064 7 C pz 57 0.639420 2 C dyz
200 -0.597258 7 C dxz 38 -0.587888 2 C pz
125 -0.487250 5 C pz 42 0.475553 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135817D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.933214 2 C s 186 -3.901339 7 C py
264 3.721853 12 H s 184 -3.476190 7 C s
244 -3.318342 10 H s 127 -3.115423 5 C px
130 2.896299 5 C s 274 2.878853 13 H s
254 -2.832075 11 H s 40 2.632588 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163825D+00
MO Center= 2.6D-01, 2.3D-01, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.719045 2 C s 159 -6.763106 6 C s
189 4.300973 7 C px 160 3.575192 6 C px
155 2.910033 6 C s 190 -2.608129 7 C py
101 -2.275282 4 C s 186 -1.978057 7 C py
45 -1.887078 2 C py 274 1.858428 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201273D+00
MO Center= 1.1D+00, 5.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.898499 6 C s 68 5.670422 3 C s
70 -3.825666 3 C py 244 3.785263 10 H s
274 3.700125 13 H s 157 3.602655 6 C py
39 -3.137636 2 C s 127 2.928195 5 C px
126 -2.900100 5 C s 254 -2.717880 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254016D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.829353 5 C dyz 51 0.787243 2 C dyz
78 -0.686283 3 C dxz 107 0.674986 4 C dxz
165 -0.624324 6 C dxz 194 0.618639 7 C dxz
57 -0.518385 2 C dyz 80 -0.517846 3 C dyz
144 -0.469106 5 C dyz 109 -0.460792 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266739D+00
MO Center= 6.5D-01, 3.6D-01, -7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760373 5 C dxz 183 0.723130 7 C pz
109 0.651671 4 C dyz 167 -0.615896 6 C dyz
49 -0.607645 2 C dxz 80 0.572756 3 C dyz
84 0.496849 3 C dxz 107 0.469177 4 C dxz
142 -0.469036 5 C dxz 179 -0.465141 7 C pz
Vector 191 Occ=0.000000D+00 E= 3.298164D+00
MO Center= 6.6D-01, 3.5D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928436 5 C pz 154 0.885572 6 C pz
67 -0.876818 3 C pz 38 0.872439 2 C pz
96 0.851285 4 C pz 115 -0.794162 4 C dyz
202 -0.760781 7 C dyz 173 0.743635 6 C dyz
55 0.708107 2 C dxz 142 0.708280 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328364D+00
MO Center= -4.2D-01, 5.2D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.992585 1 O s 43 5.556659 2 C s
159 -4.845670 6 C s 213 4.106666 8 O s
14 -3.022597 1 O s 68 -2.559587 3 C s
189 1.917391 7 C px 27 -1.756963 1 O dyy
45 -1.728601 2 C py 29 -1.645586 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408016D+00
MO Center= 4.8D-01, 2.5D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.427567 4 C s 10 2.380026 1 O s
159 -2.372403 6 C s 43 1.983345 2 C s
155 -1.658724 6 C s 184 -1.527620 7 C s
101 1.502552 4 C s 213 1.477108 8 O s
72 1.225024 3 C s 132 -1.115935 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424826D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.767632 8 O s 10 4.597300 1 O s
43 4.286192 2 C s 126 3.656484 5 C s
159 -2.543570 6 C s 157 -2.229664 6 C py
14 -2.181451 1 O s 186 2.128094 7 C py
39 -1.906854 2 C s 189 1.880186 7 C px
Vector 195 Occ=0.000000D+00 E= 3.479187D+00
MO Center= 7.0D-01, 2.2D-01, -8.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.976548 2 C s 68 -4.860569 3 C s
184 3.646116 7 C s 213 2.470577 8 O s
70 2.441035 3 C py 160 2.228104 6 C px
101 -2.127953 4 C s 97 2.005601 4 C s
131 -1.828277 5 C px 186 1.779593 7 C py
Vector 196 Occ=0.000000D+00 E= 3.482305D+00
MO Center= 8.1D-01, 4.9D-01, -9.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.926022 6 C dyz 78 -0.802386 3 C dxz
113 -0.733595 4 C dxz 136 -0.733997 5 C dxz
142 0.711666 5 C dxz 80 0.628074 3 C dyz
107 0.593646 4 C dxz 173 -0.595276 6 C dyz
86 -0.514984 3 C dyz 84 0.498945 3 C dxz
Vector 197 Occ=0.000000D+00 E= 3.489945D+00
MO Center= -1.3D-01, -5.5D-01, -7.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.857587 8 O s 155 11.377210 6 C s
39 9.536100 2 C s 68 -9.421530 3 C s
126 -8.889916 5 C s 188 -8.219098 7 C s
43 8.106275 2 C s 186 -7.153065 7 C py
184 -7.061882 7 C s 40 5.547775 2 C px
Vector 198 Occ=0.000000D+00 E= 3.491688D+00
MO Center= 7.0D-01, 5.7D-01, -8.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.910154 4 C dyz 109 0.881645 4 C dyz
213 0.857248 8 O s 138 -0.848098 5 C dyz
155 -0.826240 6 C s 86 0.743870 3 C dyz
39 -0.700189 2 C s 51 0.684666 2 C dyz
49 0.661330 2 C dxz 68 0.656309 3 C s
Vector 199 Occ=0.000000D+00 E= 3.504150D+00
MO Center= 3.2D-01, 2.6D-01, -4.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.529840 1 O s 43 7.359262 2 C s
97 6.885483 4 C s 184 -6.543728 7 C s
68 -5.566259 3 C s 40 5.042564 2 C px
155 4.730325 6 C s 213 -4.743437 8 O s
159 -4.340188 6 C s 69 -3.572177 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535109D+00
MO Center= 3.4D-01, -1.5D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.958493 6 C dxz 196 -0.845003 7 C dyz
51 0.803624 2 C dyz 57 -0.798467 2 C dyz
171 -0.711210 6 C dxz 194 -0.616135 7 C dxz
202 0.613195 7 C dyz 187 -0.581694 7 C pz
80 -0.547999 3 C dyz 138 -0.520200 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562685D+00
MO Center= 6.5D-01, 6.6D-01, -7.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.391893 2 C s 213 -5.292304 8 O s
186 -4.558159 7 C py 40 4.499649 2 C px
43 4.225679 2 C s 184 -4.232735 7 C s
126 -4.117026 5 C s 10 3.799736 1 O s
70 3.363647 3 C py 68 -2.926531 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566925D+00
MO Center= 4.8D-01, 4.0D-01, -6.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.709313 4 C s 39 5.380284 2 C s
97 4.603556 4 C s 126 -4.580076 5 C s
10 3.920035 1 O s 159 3.326023 6 C s
43 2.860051 2 C s 155 -2.554293 6 C s
14 -2.454058 1 O s 213 -2.381165 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575645D+00
MO Center= 2.5D-01, 6.2D-02, -4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -0.864687 7 C dxz 55 -0.839487 2 C dxz
107 0.833885 4 C dxz 200 0.806253 7 C dxz
49 0.792436 2 C dxz 196 0.766849 7 C dyz
165 0.679500 6 C dxz 42 0.540483 2 C pz
202 -0.518511 7 C dyz 84 0.508360 3 C dxz
Vector 204 Occ=0.000000D+00 E= 3.576125D+00
MO Center= 6.0D-01, 8.2D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.202547 3 C s 103 4.320085 4 C py
130 3.955039 5 C s 39 -3.319473 2 C s
70 -3.331147 3 C py 159 3.223691 6 C s
101 -3.135358 4 C s 184 -3.074905 7 C s
99 3.015467 4 C py 41 -2.877261 2 C py
Vector 205 Occ=0.000000D+00 E= 3.590188D+00
MO Center= 1.1D+00, -8.2D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.587949 2 C s 155 -5.607405 6 C s
159 -5.481751 6 C s 160 4.487215 6 C px
130 4.387302 5 C s 72 -4.102028 3 C s
126 3.921413 5 C s 131 -3.755672 5 C px
213 3.681276 8 O s 157 -3.647584 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675717D+00
MO Center= 4.9D-01, 2.9D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.609415 3 C s 213 -4.440128 8 O s
186 -4.239316 7 C py 40 4.010511 2 C px
68 -4.013224 3 C s 188 -3.650632 7 C s
132 -3.445305 5 C py 39 3.294308 2 C s
126 -2.838623 5 C s 102 2.811956 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682707D+00
MO Center= 6.4D-01, 1.6D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.510201 6 C s 43 -5.019105 2 C s
40 -2.954368 2 C px 130 -2.862803 5 C s
45 2.584571 2 C py 101 -2.532312 4 C s
127 2.313571 5 C px 189 -2.041654 7 C px
73 1.923069 3 C px 44 -1.855578 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710519D+00
MO Center= 2.1D-01, 3.4D-01, -3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.326151 7 C dyz 196 1.253127 7 C dyz
107 -0.951377 4 C dxz 113 0.949310 4 C dxz
57 -0.687672 2 C dyz 51 0.598053 2 C dyz
71 0.560351 3 C pz 100 -0.551845 4 C pz
115 0.526991 4 C dyz 78 -0.498877 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724876D+00
MO Center= 6.5D-01, -9.6D-02, -7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.306592 7 C dxz 194 1.198322 7 C dxz
171 -0.791405 6 C dxz 138 -0.778853 5 C dyz
115 0.726526 4 C dyz 109 -0.715439 4 C dyz
144 0.677528 5 C dyz 158 0.678173 6 C pz
165 0.662635 6 C dxz 86 -0.619269 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740151D+00
MO Center= 8.1D-01, 3.6D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.187075 2 C dxz 49 -0.985176 2 C dxz
142 -0.973129 5 C dxz 173 -0.943500 6 C dyz
167 0.849502 6 C dyz 136 0.844184 5 C dxz
129 0.837106 5 C pz 115 0.700224 4 C dyz
109 -0.651213 4 C dyz 84 -0.611570 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746011D+00
MO Center= -2.7D-01, -1.8D-01, 3.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.710971 7 C s 97 8.114890 4 C s
126 -5.848317 5 C s 101 -5.803957 4 C s
155 5.748627 6 C s 68 -5.096614 3 C s
274 4.461890 13 H s 72 4.384965 3 C s
130 -4.401554 5 C s 159 4.207602 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757775D+00
MO Center= 5.6D-01, 2.2D-01, -6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.223142 2 C s 68 -3.640460 3 C s
97 3.450770 4 C s 184 -2.932349 7 C s
186 -2.408079 7 C py 264 -2.203433 12 H s
72 1.946888 3 C s 244 -1.929570 10 H s
10 -1.764094 1 O s 159 1.706686 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761986D+00
MO Center= 4.4D-01, 4.4D-01, -5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.961266 6 C dxz 165 0.910421 6 C dxz
57 -0.901705 2 C dyz 84 -0.896325 3 C dxz
51 0.881875 2 C dyz 78 0.872224 3 C dxz
138 0.843779 5 C dyz 144 -0.841323 5 C dyz
80 0.649306 3 C dyz 86 -0.627466 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807576D+00
MO Center= 4.6D-01, 4.8D-01, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.060299 5 C s 97 14.813391 4 C s
155 10.262155 6 C s 68 -8.730146 3 C s
184 -6.513105 7 C s 99 -6.286215 4 C py
127 6.183395 5 C px 39 5.748659 2 C s
157 4.553437 6 C py 69 -4.310958 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863983D+00
MO Center= 5.8D-01, -9.0D-02, -7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.316916 6 C s 184 -6.153220 7 C s
185 -4.230706 7 C px 39 3.662934 2 C s
254 3.409826 11 H s 130 -3.220983 5 C s
156 -3.022659 6 C px 244 -2.944139 10 H s
114 -2.739344 4 C dyy 43 -2.465084 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867833D+00
MO Center= 5.6D-01, 3.0D-01, -6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.744819 2 C dxz 202 -1.687603 7 C dyz
142 1.657783 5 C dxz 115 -1.458548 4 C dyz
86 1.447285 3 C dyz 173 1.445541 6 C dyz
71 -1.035287 3 C pz 129 -1.039267 5 C pz
100 0.990966 4 C pz 158 0.983267 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884036D+00
MO Center= 7.6D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.162574 3 C s 39 -5.226252 2 C s
97 -4.709493 4 C s 130 4.409015 5 C s
188 -4.090867 7 C s 122 -3.329311 5 C s
98 3.275220 4 C px 156 3.018560 6 C px
41 -2.929626 2 C py 143 -2.636813 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898546D+00
MO Center= -1.6D-01, 6.3D-01, -6.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.272894 5 C dyz 113 -1.068737 4 C dxz
171 1.043074 6 C dxz 84 -0.956744 3 C dxz
200 0.891712 7 C dxz 138 -0.840188 5 C dyz
57 -0.714909 2 C dyz 107 0.702302 4 C dxz
239 0.680220 9 H pz 78 0.664369 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913898D+00
MO Center= 2.6D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.461474 2 C s 68 -10.318200 3 C s
126 -8.760110 5 C s 97 8.535196 4 C s
155 8.559803 6 C s 184 -8.378337 7 C s
70 5.578701 3 C py 40 5.448584 2 C px
127 4.778348 5 C px 264 -4.422855 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925072D+00
MO Center= 4.3D-01, 2.9D-01, -5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.166979 7 C s 39 4.943549 2 C s
186 -4.355560 7 C py 72 -4.139651 3 C s
132 3.767329 5 C py 160 3.749099 6 C px
54 -3.372415 2 C dxy 112 -3.194227 4 C dxy
102 -2.990750 4 C px 40 2.853587 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968477D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685464 2 C dyz 239 0.988984 9 H pz
200 -0.911011 7 C dxz 51 -0.895032 2 C dyz
144 -0.782755 5 C dyz 84 0.764770 3 C dxz
171 -0.661192 6 C dxz 202 0.643353 7 C dyz
86 0.637675 3 C dyz 242 -0.574216 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026636D+00
MO Center= 6.0D-01, 3.4D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.509766 7 C s 39 16.909808 2 C s
68 -13.137765 3 C s 97 13.053761 4 C s
155 12.932168 6 C s 126 -11.958282 5 C s
112 8.461620 4 C dxy 186 -7.614514 7 C py
40 7.497690 2 C px 170 -6.971466 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059419D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.297697 7 C s 72 4.954002 3 C s
132 -4.317582 5 C py 159 -4.264728 6 C s
54 -3.824717 2 C dxy 102 3.429034 4 C px
141 -3.292133 5 C dxy 43 3.022102 2 C s
128 2.691719 5 C py 185 2.701670 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097179D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.676699 10 H pz 269 0.615203 12 H pz
259 0.598294 11 H pz 252 -0.554934 10 H pz
80 -0.477413 3 C dyz 272 -0.470425 12 H pz
86 0.448912 3 C dyz 262 -0.449913 11 H pz
136 -0.426967 5 C dxz 109 -0.397877 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138412D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.816664 10 H pz 252 -0.728946 10 H pz
269 -0.709996 12 H pz 142 -0.697844 5 C dxz
136 0.682867 5 C dxz 272 0.626741 12 H pz
86 0.613540 3 C dyz 80 -0.577312 3 C dyz
78 0.429756 3 C dxz 84 -0.408490 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163396D+00
MO Center= 1.5D+00, 9.6D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857584 11 H pz 115 0.809761 4 C dyz
262 -0.796285 11 H pz 109 -0.717665 4 C dyz
279 -0.641130 13 H pz 167 -0.577657 6 C dyz
173 0.578987 6 C dyz 282 0.570522 13 H pz
86 -0.394763 3 C dyz 113 0.366588 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182011D+00
MO Center= -6.3D-01, 5.0D-01, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.489975 2 C s 68 6.517906 3 C s
130 6.151904 5 C s 155 -5.435604 6 C s
97 -4.963740 4 C s 126 4.771755 5 C s
39 -4.019566 2 C s 188 -3.674403 7 C s
101 -3.542627 4 C s 159 -3.157774 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189641D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.827036 13 H pz 282 -0.759045 13 H pz
142 -0.665153 5 C dxz 269 -0.647885 12 H pz
272 0.638861 12 H pz 173 -0.590827 6 C dyz
158 0.536317 6 C pz 129 -0.520025 5 C pz
167 0.505154 6 C dyz 136 0.478885 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211858D+00
MO Center= 1.8D-01, 1.8D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.065843 2 C s 126 -11.588548 5 C s
68 -10.671530 3 C s 155 10.364820 6 C s
184 -9.303093 7 C s 97 9.187783 4 C s
159 -5.265440 6 C s 70 4.498684 3 C py
40 4.183522 2 C px 43 4.125915 2 C s
Vector 230 Occ=0.000000D+00 E= 4.249985D+00
MO Center= 3.1D-01, 7.8D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.916337 4 C s 184 -5.167049 7 C s
254 5.062369 11 H s 68 -5.019584 3 C s
93 -4.173044 4 C s 112 -3.902731 4 C dxy
114 -3.838701 4 C dyy 39 3.570523 2 C s
43 3.468259 2 C s 101 -3.128050 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266291D+00
MO Center= 7.1D-01, 4.5D-01, -8.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.695021 4 C s 126 -3.679291 5 C s
264 -3.630043 12 H s 140 3.356148 5 C dxx
254 2.886608 11 H s 114 -2.754101 4 C dyy
244 2.741909 10 H s 274 -2.608803 13 H s
122 2.514420 5 C s 83 2.238567 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286742D+00
MO Center= 6.5D-01, 4.9D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.870503 6 C s 126 8.634469 5 C s
184 7.485721 7 C s 39 -5.422999 2 C s
97 -5.218371 4 C s 274 -5.193537 13 H s
188 4.975073 7 C s 140 -4.572628 5 C dxx
151 4.400855 6 C s 264 4.416628 12 H s
Vector 233 Occ=0.000000D+00 E= 4.325973D+00
MO Center= 3.4D-01, 1.8D-01, -4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.239499 4 C s 68 4.843602 3 C s
184 3.878426 7 C s 170 3.727557 6 C dxy
159 -3.458018 6 C s 101 3.042846 4 C s
126 2.912871 5 C s 39 -2.845132 2 C s
155 -2.830694 6 C s 199 2.574039 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.374032D+00
MO Center= 9.0D-01, 7.0D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.094030 4 C s 68 -7.135782 3 C s
43 5.272895 2 C s 101 -5.113993 4 C s
64 4.180876 3 C s 126 -4.057349 5 C s
93 -4.033046 4 C s 155 3.995380 6 C s
184 -3.947686 7 C s 82 3.467535 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406922D+00
MO Center= -2.3D-01, 6.3D-01, -4.4D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.311044 3 C s 126 7.768826 5 C s
39 -5.660514 2 C s 155 -5.531063 6 C s
97 -5.098943 4 C s 130 -3.546674 5 C s
93 3.088319 4 C s 41 -3.027970 2 C py
122 -2.797660 5 C s 70 -2.459552 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426595D+00
MO Center= 1.6D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.333657 4 C s 128 -4.590752 5 C py
126 -4.288117 5 C s 72 -4.055943 3 C s
99 -4.058264 4 C py 143 3.023072 5 C dyy
93 -2.711817 4 C s 111 -2.714699 4 C dxx
102 -2.604223 4 C px 132 2.547288 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433565D+00
MO Center= -8.1D-01, 1.1D+00, 5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.597512 3 C s 101 -4.470508 4 C s
39 -3.431480 2 C s 40 -3.311894 2 C px
69 2.942681 3 C px 10 -2.716720 1 O s
43 2.540610 2 C s 98 2.536299 4 C px
170 -2.475483 6 C dxy 184 2.262711 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508905D+00
MO Center= 4.7D-01, 4.2D-01, -6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.478236 2 C s 159 -7.308907 6 C s
155 5.984139 6 C s 188 -5.696756 7 C s
39 -5.353350 2 C s 126 -5.003511 5 C s
130 5.010195 5 C s 128 4.467446 5 C py
41 -4.443538 2 C py 170 -4.397159 6 C dxy
Vector 239 Occ=0.000000D+00 E= 4.535527D+00
MO Center= 7.6D-01, 7.4D-02, -8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.539149 3 C s 41 -4.629882 2 C py
130 -4.622433 5 C s 128 4.415421 5 C py
274 4.222406 13 H s 83 4.162553 3 C dxy
185 4.134912 7 C px 98 -4.081669 4 C px
69 -3.780682 3 C px 73 3.786167 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580517D+00
MO Center= 4.7D-01, 7.7D-02, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.043139 11 H s 112 -5.215694 4 C dxy
114 -5.153874 4 C dyy 264 -4.284721 12 H s
140 4.181564 5 C dxx 244 -4.022320 10 H s
184 -3.980818 7 C s 83 -3.815056 3 C dxy
85 3.300594 3 C dyy 159 -3.122011 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730282D+00
MO Center= 3.2D-01, 2.4D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.535865 7 C s 39 7.468670 2 C s
56 -7.091453 2 C dyy 93 -6.194779 4 C s
122 6.223276 5 C s 199 -6.037360 7 C dxy
64 5.845599 3 C s 151 -5.565333 6 C s
126 -5.483506 5 C s 68 -5.416220 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839267D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.900145 4 C s 126 2.648747 5 C s
244 2.597403 10 H s 159 2.475078 6 C s
264 -2.367042 12 H s 83 2.151404 3 C dxy
188 -2.158614 7 C s 68 -2.046138 3 C s
160 -2.003710 6 C px 189 -1.923945 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881913D+00
MO Center= 4.1D-01, 7.9D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.638632 3 C s 188 -4.733190 7 C s
155 -4.471095 6 C s 43 4.335679 2 C s
130 4.112622 5 C s 170 3.696255 6 C dxy
83 -3.309693 3 C dxy 40 -2.491913 2 C px
101 -2.484270 4 C s 274 2.226152 13 H s
Vector 244 Occ=0.000000D+00 E= 5.069035D+00
MO Center= 9.2D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.958762 6 C dxy 39 -2.195298 2 C s
274 1.993098 13 H s 264 -1.954440 12 H s
35 1.743418 2 C s 199 1.731142 7 C dxy
130 -1.689699 5 C s 254 -1.685905 11 H s
101 -1.623326 4 C s 85 -1.563894 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187599D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517112 1 O pz 5 -1.221406 1 O pz
13 -1.071381 1 O pz 46 -0.771952 2 C pz
17 0.548379 1 O pz 212 0.387032 8 O pz
75 0.375502 3 C pz 191 0.338680 7 C pz
208 -0.326100 8 O pz 42 0.304249 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231115D+00
MO Center= 4.9D-01, 5.6D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.593585 2 C s 159 -4.995652 6 C s
189 2.071253 7 C px 37 -1.925442 2 C py
54 -1.841883 2 C dxy 66 -1.632675 3 C py
190 -1.401226 7 C py 131 -1.358596 5 C px
199 1.296060 7 C dxy 74 1.239050 3 C py
Vector 247 Occ=0.000000D+00 E= 5.256364D+00
MO Center= 9.8D-01, 9.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.149440 5 C s 73 -1.669453 3 C px
161 -1.652326 6 C py 131 -1.464921 5 C px
65 1.453479 3 C px 83 -1.402316 3 C dxy
94 1.383647 4 C px 74 1.279777 3 C py
112 -1.282443 4 C dxy 64 1.198732 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314625D+00
MO Center= -8.5D-01, -1.9D+00, 5.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541781 8 O pz 191 -1.344491 7 C pz
208 -1.231475 8 O pz 46 1.081644 2 C pz
216 -1.059647 8 O pz 220 0.708207 8 O pz
162 0.688954 6 C pz 75 -0.549031 3 C pz
9 -0.430565 1 O pz 187 0.413905 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363832D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.147517 2 C s 114 -3.854694 4 C dyy
159 -3.648874 6 C s 140 3.320890 5 C dxx
254 2.940339 11 H s 83 -2.599256 3 C dxy
85 2.494463 3 C dyy 170 2.502102 6 C dxy
264 -2.326130 12 H s 93 -2.250852 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383449D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.019383 5 C dxx 112 3.817300 4 C dxy
264 3.261405 12 H s 254 -2.951156 11 H s
172 2.847323 6 C dyy 43 2.513079 2 C s
159 -2.446918 6 C s 122 -2.132818 5 C s
141 -2.056490 5 C dxy 114 2.036869 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641359D+00
MO Center= -5.0D-01, -1.5D+00, 2.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.873921 7 C s 43 4.088854 2 C s
185 -3.923983 7 C px 189 3.733202 7 C px
159 -3.673547 6 C s 41 3.582079 2 C py
160 3.478167 6 C px 72 -3.387549 3 C s
156 -3.288845 6 C px 155 2.372042 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904717D+00
MO Center= -1.9D+00, 3.1D-01, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.916113 7 C s 186 3.123210 7 C py
40 -2.984157 2 C px 155 -2.761423 6 C s
68 2.689589 3 C s 188 -2.652461 7 C s
39 -2.463025 2 C s 83 -2.390323 3 C dxy
43 2.340904 2 C s 69 2.107758 3 C px
Vector 253 Occ=0.000000D+00 E= 6.271198D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.106808 3 C dxy 72 2.032045 3 C s
188 -1.969877 7 C s 56 -1.862809 2 C dyy
68 -1.860383 3 C s 159 1.827147 6 C s
101 -1.622800 4 C s 7 -1.439453 1 O px
97 1.395479 4 C s 8 1.367292 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535195D+00
MO Center= -7.7D-01, -1.5D+00, 5.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.619921 3 C s 199 -4.518017 7 C dxy
39 4.278009 2 C s 101 4.013601 4 C s
155 3.903102 6 C s 43 -3.710853 2 C s
184 -3.342234 7 C s 40 3.307163 2 C px
170 -2.991100 6 C dxy 126 -2.852082 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037682D+00
MO Center= -1.4D+00, -1.1D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.322306 8 O dxz 22 1.268815 1 O dyz
28 -0.752623 1 O dyz 225 -0.676989 8 O dyz
229 -0.674882 8 O dxz 231 0.341171 8 O dyz
200 0.298498 7 C dxz 242 0.178488 9 H pz
171 0.162822 6 C dxz 13 -0.136676 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069541D+00
MO Center= -1.6D+00, -7.0D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.475419 1 O dyz 223 -0.976883 8 O dxz
28 -0.911450 1 O dyz 225 0.758951 8 O dyz
57 0.562448 2 C dyz 229 0.519692 8 O dxz
20 0.409416 1 O dxz 231 -0.410048 8 O dyz
200 -0.395427 7 C dxz 84 0.302365 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094270D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.852081 1 O dxz 26 -1.186302 1 O dxz
55 -0.567919 2 C dxz 223 0.459864 8 O dxz
22 -0.376271 1 O dyz 225 0.314588 8 O dyz
229 -0.255562 8 O dxz 28 0.249483 1 O dyz
13 -0.241710 1 O pz 86 -0.235218 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143576D+00
MO Center= -7.6D-01, -2.1D+00, 5.1D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.338485 7 C dxy 170 1.883183 6 C dxy
130 1.460678 5 C s 56 1.436875 2 C dyy
68 -1.194079 3 C s 126 -1.170976 5 C s
83 -1.144750 3 C dxy 198 -1.083484 7 C dxx
112 -1.034938 4 C dxy 226 0.947524 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295791D+00
MO Center= -8.7D-01, -1.9D+00, 6.0D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.690258 8 O dyz 231 -1.222127 8 O dyz
223 0.934294 8 O dxz 202 -0.850716 7 C dyz
229 -0.674552 8 O dxz 55 0.550330 2 C dxz
20 -0.539248 1 O dxz 200 -0.495370 7 C dxz
216 -0.476402 8 O pz 26 0.432298 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398412D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.180532 1 O s 184 -1.736260 7 C s
54 1.643266 2 C dxy 12 1.585883 1 O py
188 1.496097 7 C s 234 -1.368674 9 H s
19 -1.347504 1 O dxy 39 -1.331282 2 C s
101 -1.303085 4 C s 25 1.193657 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507925D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.601709 1 O s 40 2.156930 2 C px
35 -2.053567 2 C s 68 -1.956992 3 C s
11 1.805020 1 O px 53 -1.785117 2 C dxx
244 -1.557239 10 H s 130 1.500688 5 C s
85 1.435841 3 C dyy 64 1.395823 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571299D+00
MO Center= -1.2D+00, -1.3D+00, 9.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.561735 6 C s 54 2.493007 2 C dxy
201 1.562199 7 C dyy 43 -1.372559 2 C s
101 -1.320416 4 C s 155 -1.219350 6 C s
198 -1.213891 7 C dxx 39 1.136348 2 C s
25 1.128997 1 O dxy 19 -1.111661 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634964D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.669166 8 O s 184 3.813191 7 C s
155 -3.426250 6 C s 39 -3.233053 2 C s
10 -3.108855 1 O s 186 3.102608 7 C py
43 -2.475391 2 C s 101 2.428985 4 C s
126 2.153136 5 C s 234 2.046165 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721552D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.844710 8 O s 68 6.113224 3 C s
155 -5.725900 6 C s 39 -5.598583 2 C s
184 4.869364 7 C s 40 -4.585767 2 C px
186 4.310181 7 C py 130 -3.996143 5 C s
10 -3.873644 1 O s 188 3.715291 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777755D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.824955 4 C s 64 3.604859 3 C s
122 3.537136 5 C s 39 2.830027 2 C s
97 2.734003 4 C s 151 2.481290 6 C s
126 2.240798 5 C s 155 2.073604 6 C s
101 1.970897 4 C s 35 1.854207 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883129D+00
MO Center= 4.7D-01, 3.6D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.945570 3 C s 39 3.862716 2 C s
151 -3.479168 6 C s 122 -3.293963 5 C s
35 3.230491 2 C s 126 -2.846657 5 C s
68 2.103803 3 C s 155 -1.914925 6 C s
81 -1.706690 3 C dzz 76 -1.692307 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932102D+00
MO Center= 2.8D-01, -2.0D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.660600 7 C s 93 -3.221916 4 C s
39 3.069120 2 C s 184 2.869392 7 C s
151 2.800231 6 C s 35 2.681856 2 C s
155 2.587805 6 C s 101 2.386232 4 C s
188 2.306659 7 C s 195 -2.087629 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090130D+00
MO Center= 5.7D-01, 1.5D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.074704 7 C s 188 -5.459958 7 C s
97 5.142737 4 C s 101 -4.582957 4 C s
39 -3.647278 2 C s 180 3.459034 7 C s
93 3.275676 4 C s 43 3.200615 2 C s
155 -3.106899 6 C s 130 3.034752 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134021D+00
MO Center= 4.9D-01, 3.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.159195 6 C s 43 -6.017558 2 C s
68 -5.932132 3 C s 39 5.666822 2 C s
130 -5.682257 5 C s 155 -4.766925 6 C s
126 4.454912 5 C s 72 3.681464 3 C s
64 -2.877412 3 C s 45 2.839658 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231470D+00
MO Center= 6.8D-01, 3.3D-01, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.851023 4 C s 126 -6.819252 5 C s
68 -6.764243 3 C s 184 -6.728541 7 C s
155 6.457390 6 C s 39 6.359853 2 C s
130 3.096707 5 C s 101 -2.858112 4 C s
188 -2.779942 7 C s 43 2.606856 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791320D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.813275 1 O s 10 5.399703 1 O s
43 3.878467 2 C s 209 3.683896 8 O s
159 -3.044754 6 C s 213 3.050913 8 O s
18 -2.917509 1 O dxx 23 -2.926058 1 O dzz
21 -2.907822 1 O dyy 14 -2.803230 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808516D+01
MO Center= -1.1D+00, -1.6D+00, 8.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.600161 8 O s 209 6.486573 8 O s
39 -4.927578 2 C s 10 -4.447663 1 O s
184 4.293085 7 C s 155 -3.995977 6 C s
68 3.674205 3 C s 6 -3.446928 1 O s
186 3.414603 7 C py 126 3.078260 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478972D+01
MO Center= 7.7D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.158228 2 C s 151 2.987788 6 C s
155 2.967055 6 C s 93 2.925606 4 C s
64 2.681436 3 C s 122 2.682169 5 C s
97 2.657681 4 C s 68 2.536983 3 C s
126 2.531224 5 C s 184 2.379367 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594810D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.575130 4 C s 155 -5.075715 6 C s
151 -4.218151 6 C s 93 3.824552 4 C s
101 -3.727694 4 C s 188 -3.439956 7 C s
147 3.128660 6 C s 89 -2.950210 4 C s
159 2.815394 6 C s 64 2.236476 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599943D+01
MO Center= 2.1D-01, 7.8D-01, -3.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.500782 6 C s 68 6.136064 3 C s
184 -5.593899 7 C s 155 4.543896 6 C s
64 4.366726 3 C s 72 -4.090214 3 C s
101 4.063449 4 C s 60 -3.446658 3 C s
126 -3.336939 5 C s 97 -3.318216 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603568D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.354442 5 C s 43 5.852825 2 C s
130 5.634992 5 C s 184 5.460274 7 C s
122 -4.395220 5 C s 188 -4.173557 7 C s
180 3.660824 7 C s 118 3.446421 5 C s
39 -3.103192 2 C s 176 -2.910717 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613834D+01
MO Center= -1.1D-01, 2.8D-01, -9.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.966775 2 C s 130 -6.041181 5 C s
188 5.400477 7 C s 43 -5.345331 2 C s
35 4.420997 2 C s 31 -3.603502 2 C s
155 -3.304166 6 C s 101 3.082328 4 C s
53 -2.867317 2 C dxx 97 -2.849752 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666196D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.166434 2 C s 184 -4.904994 7 C s
68 -4.302545 3 C s 64 -3.171605 3 C s
35 3.132638 2 C s 155 2.938429 6 C s
180 -2.823918 7 C s 151 2.775952 6 C s
97 2.734984 4 C s 122 -2.729416 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725276D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.475764 8 O s 209 3.865492 8 O s
6 3.592576 1 O s 10 3.522277 1 O s
205 -3.253348 8 O s 43 3.203353 2 C s
2 -2.862981 1 O s 159 -2.628952 6 C s
14 -2.306826 1 O s 188 2.157714 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813094D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.278761 8 O s 10 6.241301 1 O s
39 5.605303 2 C s 184 -4.347407 7 C s
43 4.080962 2 C s 68 -4.076400 3 C s
155 4.074384 6 C s 6 3.857560 1 O s
186 -3.384886 7 C py 40 3.352147 2 C px
center of mass
--------------
x = -0.06306476 y = -0.07761949 z = -0.03052923
moments of inertia (a.u.)
------------------
603.029089591411 -100.986107988179 63.882578740130
-100.986107988179 728.647734321779 9.583710199243
63.882578740130 9.583710199243 1320.385894535723
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304638 0.282847 0.282847 -0.261055
1 0 1 0 2.098971 1.027525 1.027525 0.043921
1 0 0 1 0.006308 1.022598 1.022598 -2.038889
2 2 0 0 -42.723331 -222.141043 -222.141043 401.558755
2 1 1 0 -7.550430 -26.918408 -26.918408 46.286386
2 1 0 1 0.250517 17.849518 17.849518 -35.448519
2 0 2 0 -48.027323 -188.372287 -188.372287 328.717250
2 0 1 1 0.604189 2.523970 2.523970 -4.443750
2 0 0 2 -39.978495 -21.591449 -21.591449 3.204403
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170986 0.460289 0.330709 0.000024 0.000010 0.000008
2 C -1.549979 0.524055 0.099295 -0.000070 0.000050 0.000033
3 C -0.271295 2.795233 -0.015549 -0.000043 -0.000120 -0.000035
4 C 2.372139 2.904587 -0.247256 0.000069 0.000040 0.000004
5 C 3.682564 0.624712 -0.361380 -0.000017 0.000056 0.000040
6 C 2.416194 -1.675506 -0.250002 -0.000119 -0.000090 -0.000084
7 C -0.277833 -1.902222 -0.010052 0.000104 -0.000003 -0.000037
8 O -1.444576 -3.987462 0.097803 0.000014 0.000016 0.000049
9 H -4.739715 2.184180 0.377077 0.000001 -0.000019 -0.000006
10 H -1.352911 4.544974 0.078311 0.000025 0.000050 -0.000007
11 H 3.337461 4.705362 -0.332010 -0.000027 -0.000008 0.000016
12 H 5.727023 0.637535 -0.540271 0.000010 -0.000007 0.000018
13 H 3.460835 -3.435907 -0.340424 0.000028 0.000026 0.000002
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.10 |
----------------------------------------
| WALL | 0.00 | 6.90 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -382.25276805 -5.4D-07 0.00007 0.00002 0.00132 0.00465 1346.9
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 1.39278 -0.00003
2 Stretch 1 9 0.96092 -0.00002
3 Stretch 2 3 1.38058 -0.00002
4 Stretch 2 7 1.45087 0.00004
5 Stretch 3 4 1.40540 0.00001
6 Stretch 3 10 1.08968 0.00003
7 Stretch 4 5 1.39286 -0.00002
8 Stretch 4 11 1.08214 -0.00002
9 Stretch 5 6 1.39075 0.00004
10 Stretch 5 12 1.08604 0.00001
11 Stretch 6 7 1.43628 -0.00007
12 Stretch 6 13 1.08429 -0.00001
13 Stretch 7 8 1.26574 -0.00002
14 Bend 1 2 3 120.86644 0.00001
15 Bend 1 2 7 116.36741 0.00001
16 Bend 2 1 9 106.92610 0.00000
17 Bend 2 3 4 121.83796 0.00001
18 Bend 2 3 10 118.70303 0.00002
19 Bend 2 7 6 112.96410 0.00001
20 Bend 2 7 8 122.91250 -0.00001
21 Bend 3 2 7 122.76615 -0.00002
22 Bend 3 4 5 117.62318 -0.00001
23 Bend 3 4 11 120.64546 -0.00000
24 Bend 4 3 10 119.45900 -0.00003
25 Bend 4 5 6 121.08896 0.00001
26 Bend 4 5 12 119.62502 0.00000
27 Bend 5 4 11 121.73136 0.00002
28 Bend 5 6 7 123.71953 -0.00000
29 Bend 5 6 13 120.29269 -0.00002
30 Bend 6 5 12 119.28602 -0.00001
31 Bend 6 7 8 124.12339 -0.00001
32 Bend 7 6 13 115.98767 0.00002
33 Torsion 1 2 3 4 179.95634 -0.00001
34 Torsion 1 2 3 10 -0.00300 -0.00000
35 Torsion 1 2 7 6 179.95676 -0.00000
36 Torsion 1 2 7 8 -0.06685 -0.00001
37 Torsion 2 3 4 5 0.05301 0.00001
38 Torsion 2 3 4 11 -179.93339 0.00001
39 Torsion 2 7 6 5 0.12642 0.00001
40 Torsion 2 7 6 13 -179.99171 -0.00000
41 Torsion 3 2 1 9 0.07674 0.00000
42 Torsion 3 2 7 6 -0.06313 -0.00000
43 Torsion 3 2 7 8 179.91327 -0.00001
44 Torsion 3 4 5 6 0.00855 0.00000
45 Torsion 3 4 5 12 -179.99070 0.00000
46 Torsion 4 3 2 7 -0.02290 -0.00001
47 Torsion 4 5 6 7 -0.10464 -0.00002
48 Torsion 4 5 6 13 -179.98166 0.00000
49 Torsion 5 4 3 10 -179.98794 0.00000
50 Torsion 5 6 7 8 -179.84964 0.00002
51 Torsion 6 5 4 11 179.99480 0.00000
52 Torsion 7 2 1 9 -179.94274 0.00000
53 Torsion 7 2 3 10 -179.98225 -0.00000
54 Torsion 7 6 5 12 179.89461 -0.00002
55 Torsion 8 7 6 13 0.03223 0.00001
56 Torsion 10 3 4 11 0.02565 0.00000
57 Torsion 11 4 5 12 -0.00445 0.00000
58 Torsion 12 5 6 13 0.01759 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11909E-06
Largest S eigenvalue : 6.77875E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 337.8
Time prior to 1st pass: 337.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527673057 -7.19D+02 7.06D-05 5.71D-06 339.4
d= 0,ls=0.0,diis 2 -382.2527682371 -9.31D-07 5.68D-06 9.95D-08 341.0
Total DFT energy = -382.252768237100
One electron energy = -1198.371966369010
Coulomb energy = 530.868278345388
Exchange-Corr. energy = -51.869600287906
Nuclear repulsion energy = 337.120520074428
Numeric. integr. density = 57.999997180202
Total iterative time = 3.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899669D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463273 1 O s
10 0.038676 1 O s 43 0.030294 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887385D+01
MO Center= -7.6D-01, -2.1D+00, 5.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045660 8 O s 39 -0.025809 2 C s
155 -0.025109 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005325D+01
MO Center= -8.2D-01, 2.8D-01, 5.3D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565172 2 C s 31 0.452669 2 C s
39 0.059312 2 C s 35 0.033844 2 C s
188 0.028788 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004255D+01
MO Center= -1.5D-01, -1.0D+00, -5.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565188 7 C s 176 0.452860 7 C s
184 0.050969 7 C s 180 0.034686 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001404D+01
MO Center= -1.4D-01, 1.5D+00, -8.1D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565037 3 C s 60 0.452624 3 C s
159 -0.045693 6 C s 68 0.042195 3 C s
64 0.038585 3 C s 155 0.027493 6 C s
101 0.026794 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000836D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564623 5 C s 118 0.452359 5 C s
126 0.046953 5 C s 130 -0.043942 5 C s
43 -0.042230 2 C s 122 0.036787 5 C s
188 0.030454 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000158D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564560 4 C s 89 0.452279 4 C s
97 0.044109 4 C s 93 0.037947 4 C s
188 -0.035170 7 C s 101 -0.033362 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987012D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044436 6 C s 151 0.036802 6 C s
159 -0.025313 6 C s
Vector 9 Occ=2.000000D+00 E=-8.944706D-01
MO Center= -2.0D+00, 3.8D-01, 1.6D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508269 1 O s 10 0.350031 1 O s
2 -0.172167 1 O s 35 0.129436 2 C s
39 0.123486 2 C s 1 -0.111610 1 O s
233 0.093467 9 H s 40 0.069990 2 C px
68 -0.067681 3 C s 36 -0.066524 2 C px
Vector 10 Occ=2.000000D+00 E=-7.910835D-01
MO Center= -5.7D-01, -1.7D+00, 3.3D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459582 8 O s 213 0.358347 8 O s
180 0.208385 7 C s 184 0.168589 7 C s
205 -0.159278 8 O s 204 -0.103276 8 O s
176 -0.097319 7 C s 39 -0.092848 2 C s
211 0.090842 8 O py 151 0.084596 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677373D-01
MO Center= 6.9D-01, 6.0D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248565 4 C s 64 0.245093 3 C s
122 0.238539 5 C s 151 0.168882 6 C s
35 0.156966 2 C s 209 -0.107669 8 O s
97 0.097185 4 C s 213 -0.097506 8 O s
89 -0.093871 4 C s 60 -0.089927 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705663D-01
MO Center= 6.0D-01, 4.0D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268710 3 C s 122 -0.263512 5 C s
151 -0.238674 6 C s 35 0.210406 2 C s
155 -0.108763 6 C s 68 0.107574 3 C s
6 -0.101603 1 O s 60 -0.101990 3 C s
118 0.097209 5 C s 126 -0.095926 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433301D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272172 4 C s 35 -0.219072 2 C s
180 -0.219043 7 C s 151 -0.180172 6 C s
209 0.161371 8 O s 213 0.145286 8 O s
39 -0.110426 2 C s 155 -0.110030 6 C s
89 -0.100774 4 C s 182 -0.097020 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537083D-01
MO Center= -3.1D-01, 3.1D-01, 7.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210023 2 C s 151 0.194682 6 C s
64 0.188181 3 C s 68 0.157196 3 C s
35 -0.155170 2 C s 189 0.155060 7 C px
188 0.149281 7 C s 7 -0.138637 1 O px
159 -0.135480 6 C s 8 0.130055 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160045D-01
MO Center= 5.5D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226404 7 C s 93 0.201873 4 C s
122 -0.195286 5 C s 65 0.125104 3 C px
152 -0.124046 6 C px 37 -0.121819 2 C py
209 -0.121864 8 O s 213 -0.104641 8 O s
264 -0.104505 12 H s 35 -0.102937 2 C s
Vector 16 Occ=2.000000D+00 E=-3.715067D-01
MO Center= -2.3D-01, 4.8D-01, 4.5D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161013 1 O px 36 -0.150011 2 C px
151 0.146560 6 C s 8 -0.144746 1 O py
130 0.133153 5 C s 66 0.131988 3 C py
234 -0.124937 9 H s 11 0.118568 1 O px
95 0.115669 4 C py 274 0.112969 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204175D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157798 4 C px 123 0.149737 5 C px
180 0.138789 7 C s 65 -0.135021 3 C px
254 0.129353 11 H s 188 0.123052 7 C s
8 0.119137 1 O py 264 0.118531 12 H s
90 0.113180 4 C px 119 0.108056 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006409D-01
MO Center= 6.9D-03, 3.5D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160867 2 C py 66 -0.147029 3 C py
7 0.144485 1 O px 11 0.114876 1 O px
181 0.115102 7 C px 180 -0.113873 7 C s
93 0.112350 4 C s 33 0.111708 2 C py
244 -0.106733 10 H s 62 -0.104450 3 C py
Vector 19 Occ=2.000000D+00 E=-2.639248D-01
MO Center= 5.3D-01, 3.8D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.149025 6 C px 66 0.145448 3 C py
244 0.140689 10 H s 35 -0.131066 2 C s
95 -0.122662 4 C py 274 -0.115510 13 H s
130 0.112657 5 C s 243 0.110623 10 H s
36 -0.107714 2 C px 180 0.106711 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453967D-01
MO Center= -1.1D+00, 1.4D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267662 1 O pz 13 0.231410 1 O pz
38 0.197027 2 C pz 5 0.182944 1 O pz
183 0.130057 7 C pz 34 0.127240 2 C pz
67 0.110107 3 C pz 42 0.108065 2 C pz
179 0.083071 7 C pz 212 0.081759 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434121D-01
MO Center= 4.0D-01, 2.1D-01, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168418 1 O py 153 0.166195 6 C py
10 -0.163402 1 O s 124 -0.138268 5 C py
123 -0.124272 5 C px 159 0.123007 6 C s
6 -0.120463 1 O s 12 0.120464 1 O py
4 0.118430 1 O py 95 0.116732 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213524D-01
MO Center= -8.2D-01, -6.0D-01, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271350 4 C s 188 -0.268001 7 C s
43 0.250793 2 C s 211 -0.206567 8 O py
213 0.195287 8 O s 8 -0.178813 1 O py
209 0.150749 8 O s 215 -0.150067 8 O py
10 0.145615 1 O s 207 -0.145308 8 O py
Vector 23 Occ=2.000000D+00 E=-1.961025D-01
MO Center= 8.0D-01, -4.1D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152491 4 C px 181 0.148731 7 C px
123 0.145319 5 C px 65 0.140549 3 C px
152 -0.132367 6 C px 156 -0.123300 6 C px
264 0.120278 12 H s 7 0.117452 1 O px
211 -0.113922 8 O py 274 -0.112500 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813130D-01
MO Center= -6.7D-02, -4.4D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167581 7 C py 211 -0.166937 8 O py
37 -0.150467 2 C py 213 0.143475 8 O s
210 -0.134471 8 O px 124 0.132058 5 C py
153 -0.130299 6 C py 207 -0.119218 8 O py
215 -0.119336 8 O py 178 0.116544 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793712D-01
MO Center= -3.6D-01, -1.3D-01, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270087 1 O pz 13 0.244080 1 O pz
5 0.185409 1 O pz 125 -0.141860 5 C pz
183 -0.142527 7 C pz 154 -0.140058 6 C pz
212 -0.128463 8 O pz 96 -0.113785 4 C pz
216 -0.109015 8 O pz 158 -0.102917 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433651D-01
MO Center= 2.0D-01, -2.8D-01, -3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241949 8 O pz 216 0.214004 8 O pz
96 -0.184302 4 C pz 183 0.171137 7 C pz
208 0.166299 8 O pz 67 -0.144952 3 C pz
100 -0.138897 4 C pz 125 -0.127637 5 C pz
92 -0.121825 4 C pz 71 -0.114925 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.368113D-02
MO Center= 3.8D-01, 3.6D-01, -5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219419 3 C pz 71 0.197259 3 C pz
125 -0.193755 5 C pz 154 -0.185602 6 C pz
129 -0.173577 5 C pz 9 -0.164491 1 O pz
13 -0.159108 1 O pz 158 -0.156430 6 C pz
63 0.146384 3 C pz 38 0.140052 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.374898D-02
MO Center= -5.7D-01, -1.8D+00, 3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.997287 2 C s 159 -0.917861 6 C s
189 0.459727 7 C px 210 0.343759 8 O px
214 0.334452 8 O px 190 -0.279325 7 C py
160 0.256780 6 C px 72 -0.241679 3 C s
206 0.240527 8 O px 130 0.218733 5 C s
Vector 29 Occ=2.000000D+00 E=-6.390839D-03
MO Center= 8.3D-02, -3.8D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248640 8 O pz 216 0.237822 8 O pz
100 0.203588 4 C pz 42 -0.197297 2 C pz
96 0.192799 4 C pz 38 -0.177259 2 C pz
158 -0.174909 6 C pz 208 0.171414 8 O pz
154 -0.164570 6 C pz 162 -0.146240 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472220D-02
MO Center= -7.9D-01, 3.3D+00, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.853458 2 C s 246 -3.578263 10 H s
130 3.243602 5 C s 256 -2.438317 11 H s
159 -2.401825 6 C s 74 2.055396 3 C py
101 1.887324 4 C s 73 -1.603016 3 C px
72 1.455515 3 C s 188 -1.377449 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050289D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.005588 7 C s 159 5.517100 6 C s
130 4.362612 5 C s 160 -3.987171 6 C px
266 -3.850474 12 H s 189 -3.673666 7 C px
256 -3.674023 11 H s 72 3.055347 3 C s
43 -2.926835 2 C s 131 2.922214 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189222D-01
MO Center= 2.0D+00, 9.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.957162 7 C s 43 -7.630954 2 C s
256 5.869967 11 H s 101 5.759156 4 C s
102 -5.576499 4 C px 131 5.358554 5 C px
266 -5.371169 12 H s 130 -4.366109 5 C s
103 -4.205852 4 C py 72 -4.060641 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350544D-01
MO Center= 1.1D+00, -6.3D-02, -1.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.295716 2 C s 159 -10.387581 6 C s
130 9.833644 5 C s 276 -7.730931 13 H s
246 -7.215441 10 H s 161 -6.653400 6 C py
131 -6.127577 5 C px 44 6.002665 2 C px
45 -5.819537 2 C py 73 -5.531543 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493739D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.267128 5 C s 72 7.657843 3 C s
266 -7.032047 12 H s 256 6.979060 11 H s
43 -6.752553 2 C s 103 -6.536981 4 C py
131 6.563602 5 C px 246 -6.090869 10 H s
276 5.784870 13 H s 160 -3.991044 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572176D-01
MO Center= 2.6D-01, 5.3D-01, -4.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.313140 3 C pz 46 -0.759368 2 C pz
162 0.710641 6 C pz 133 -0.510607 5 C pz
104 -0.459078 4 C pz 42 -0.367639 2 C pz
158 0.253238 6 C pz 17 0.221107 1 O pz
38 -0.214418 2 C pz 71 0.201801 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.781933D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.998084 4 C pz 133 -1.579501 5 C pz
75 -0.957879 3 C pz 162 0.452031 6 C pz
187 0.302809 7 C pz 129 -0.246298 5 C pz
100 0.197183 4 C pz 183 0.193363 7 C pz
46 0.188390 2 C pz 125 -0.183925 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852632D-01
MO Center= -6.8D-01, -3.7D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.027378 6 C s 101 -8.084645 4 C s
130 -7.569507 5 C s 44 -5.620802 2 C px
73 5.494900 3 C px 188 4.403128 7 C s
45 3.960846 2 C py 161 3.848210 6 C py
246 3.518447 10 H s 72 3.268264 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888943D-01
MO Center= 1.4D+00, 1.2D+00, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.874271 5 C pz 75 0.621785 3 C pz
46 -0.335374 2 C pz 162 -0.312509 6 C pz
100 -0.309540 4 C pz 104 0.276964 4 C pz
71 -0.211991 3 C pz 191 0.174634 7 C pz
129 -0.149475 5 C pz 158 -0.147683 6 C pz
Vector 39 Occ=0.000000D+00 E= 2.005425D-01
MO Center= -1.6D+00, 5.6D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.191838 4 C s 188 28.797477 7 C s
43 -17.255814 2 C s 159 -15.234569 6 C s
73 -12.681227 3 C px 72 -10.597511 3 C s
130 -10.512889 5 C s 189 9.474736 7 C px
102 -9.112394 4 C px 44 -6.803844 2 C px
Vector 40 Occ=0.000000D+00 E= 2.118171D-01
MO Center= 3.3D-02, 4.3D-01, -2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.041691 2 C s 130 15.806150 5 C s
188 -15.599981 7 C s 101 -11.145436 4 C s
131 -7.591104 5 C px 44 6.187551 2 C px
103 6.062194 4 C py 190 -5.509176 7 C py
102 5.069089 4 C px 256 -4.473652 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126835D-01
MO Center= 6.5D-01, 4.2D-01, -8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.532969 3 C pz 162 -0.983105 6 C pz
104 -0.627508 4 C pz 129 0.359034 5 C pz
71 -0.327417 3 C pz 43 0.203614 2 C s
133 -0.203487 5 C pz 130 0.180663 5 C s
188 -0.167660 7 C s 101 -0.127504 4 C s
Vector 42 Occ=0.000000D+00 E= 2.193039D-01
MO Center= 2.3D+00, 1.7D+00, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.261393 7 C s 159 -11.285735 6 C s
72 -10.269487 3 C s 160 9.118902 6 C px
189 7.354523 7 C px 130 -7.286875 5 C s
102 -7.237427 4 C px 256 6.525134 11 H s
266 5.646307 12 H s 132 5.532856 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219336D-01
MO Center= 4.2D-01, 2.9D+00, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.551256 5 C s 43 21.460561 2 C s
188 -20.918697 7 C s 159 -9.942038 6 C s
131 -8.730488 5 C px 103 7.383678 4 C py
246 -6.949157 10 H s 74 6.069980 3 C py
44 5.724080 2 C px 45 -5.507526 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295817D-01
MO Center= -4.0D-02, -6.9D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.239187 2 C pz 104 -0.843555 4 C pz
162 0.505353 6 C pz 191 0.483277 7 C pz
100 0.360733 4 C pz 75 -0.331591 3 C pz
220 -0.271039 8 O pz 158 -0.233654 6 C pz
133 -0.205138 5 C pz 42 -0.188913 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.364854D-01
MO Center= 1.5D+00, 6.5D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.650384 2 C s 159 -18.026997 6 C s
131 -12.432133 5 C px 130 11.499797 5 C s
101 -9.538010 4 C s 188 -9.032143 7 C s
266 8.418917 12 H s 189 7.260047 7 C px
44 6.793806 2 C px 72 -6.735189 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417178D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.655240 5 C s 72 26.471622 3 C s
159 24.438793 6 C s 73 18.368648 3 C px
102 15.240616 4 C px 101 -14.989123 4 C s
160 -12.729425 6 C px 43 -11.579818 2 C s
45 11.312255 2 C py 44 -10.243419 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555236D-01
MO Center= 8.4D-01, -5.7D-02, -9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.872296 4 C pz 133 -2.671680 5 C pz
191 2.422350 7 C pz 46 -1.452090 2 C pz
75 -0.980423 3 C pz 187 -0.445982 7 C pz
100 -0.426075 4 C pz 129 0.411655 5 C pz
220 -0.322952 8 O pz 42 0.265802 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.594360D-01
MO Center= 6.9D-01, 1.1D+00, -8.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.185694 3 C s 74 13.173631 3 C py
103 -13.175564 4 C py 43 13.074387 2 C s
101 -11.213523 4 C s 130 -11.178521 5 C s
246 -7.022262 10 H s 102 6.328264 4 C px
256 6.259675 11 H s 161 -5.844245 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603686D-01
MO Center= 5.7D-01, -3.8D-01, -6.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.290400 2 C s 72 -19.971682 3 C s
189 17.187994 7 C px 101 -16.479309 4 C s
130 15.649414 5 C s 132 15.315992 5 C py
102 -14.085105 4 C px 159 -12.795202 6 C s
160 10.333403 6 C px 190 -6.841335 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635988D-01
MO Center= 9.3D-02, 2.6D-01, -2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.810389 3 C pz 46 3.630923 2 C pz
104 1.836639 4 C pz 162 -1.604603 6 C pz
133 0.629893 5 C pz 191 -0.518548 7 C pz
71 0.493017 3 C pz 158 0.440677 6 C pz
42 -0.381955 2 C pz 73 -0.353170 3 C px
Vector 51 Occ=0.000000D+00 E= 2.706030D-01
MO Center= 1.3D+00, 4.8D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.163213 2 C s 160 9.970310 6 C px
131 -8.280114 5 C px 276 -7.978191 13 H s
266 7.165675 12 H s 159 -6.571439 6 C s
103 6.344123 4 C py 44 5.399858 2 C px
161 -5.198604 6 C py 256 -5.022706 11 H s
Vector 52 Occ=0.000000D+00 E= 2.751988D-01
MO Center= 4.7D-01, 4.0D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.190112 4 C s 159 -13.801701 6 C s
130 -12.175908 5 C s 103 -10.249311 4 C py
72 9.930370 3 C s 43 -9.023899 2 C s
132 -7.484067 5 C py 131 6.211276 5 C px
188 5.770135 7 C s 256 5.734208 11 H s
Vector 53 Occ=0.000000D+00 E= 2.812025D-01
MO Center= 4.4D-01, -5.0D-01, -5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.133463 7 C pz 46 7.480802 2 C pz
162 6.884993 6 C pz 133 -5.892579 5 C pz
75 -5.818116 3 C pz 104 5.238478 4 C pz
220 0.907960 8 O pz 189 -0.724086 7 C px
44 0.651775 2 C px 160 0.585274 6 C px
Vector 54 Occ=0.000000D+00 E= 2.844868D-01
MO Center= 2.9D-01, 2.2D-02, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.869275 5 C s 72 -18.212655 3 C s
102 -9.150612 4 C px 188 -9.075346 7 C s
161 -8.757860 6 C py 159 8.700079 6 C s
131 -8.097485 5 C px 103 7.966823 4 C py
132 7.599654 5 C py 43 -7.494380 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055558D-01
MO Center= 6.1D-01, -2.7D-01, -7.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.122791 6 C s 43 62.277975 2 C s
72 36.212845 3 C s 130 -32.954643 5 C s
102 29.978248 4 C px 189 27.766565 7 C px
132 -25.062229 5 C py 73 16.096502 3 C px
190 -15.624600 7 C py 103 -14.893117 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154444D-01
MO Center= 1.2D+00, -6.6D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.794066 4 C s 188 -49.429803 7 C s
159 -45.274197 6 C s 132 -42.522592 5 C py
130 40.315379 5 C s 160 -37.531664 6 C px
43 -30.668733 2 C s 161 -27.442837 6 C py
73 -15.112202 3 C px 45 -13.729277 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267349D-01
MO Center= 1.1D-01, 1.9D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.017474 4 C s 130 -44.196338 5 C s
188 39.333356 7 C s 43 -26.222349 2 C s
159 -25.812645 6 C s 103 -14.980397 4 C py
72 12.099103 3 C s 132 -9.656468 5 C py
131 9.546245 5 C px 189 8.326203 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385177D-01
MO Center= 1.5D-01, 3.2D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.162228 7 C s 72 -50.171736 3 C s
160 35.139029 6 C px 159 -30.054444 6 C s
132 29.718586 5 C py 102 -28.279156 4 C px
189 27.187661 7 C px 101 18.764902 4 C s
73 -16.928485 3 C px 161 13.215221 6 C py
Vector 59 Occ=0.000000D+00 E= 3.458033D-01
MO Center= 1.0D-01, 4.2D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.175572 5 C s 43 43.088220 2 C s
159 -32.853372 6 C s 72 -29.749370 3 C s
188 -27.821801 7 C s 73 -21.555409 3 C px
44 19.653018 2 C px 45 -17.395415 2 C py
131 -11.624559 5 C px 103 11.419469 4 C py
Vector 60 Occ=0.000000D+00 E= 3.497937D-01
MO Center= 4.7D-01, -1.1D-02, -6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.320866 5 C pz 104 2.185994 4 C pz
162 1.879338 6 C pz 75 -1.778442 3 C pz
46 0.849285 2 C pz 191 -0.710740 7 C pz
158 -0.693647 6 C pz 187 0.670343 7 C pz
129 0.650551 5 C pz 71 0.621298 3 C pz
Vector 61 Occ=0.000000D+00 E= 3.626142D-01
MO Center= -4.1D-01, 8.6D-01, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.595304 7 C s 43 50.461057 2 C s
101 -38.826949 4 C s 72 21.549505 3 C s
130 18.691259 5 C s 102 17.498460 4 C px
73 15.133651 3 C px 44 14.309330 2 C px
159 -13.060019 6 C s 132 -11.283271 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811180D-01
MO Center= -1.7D+00, -1.3D-01, 1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.723735 2 C pz 17 -2.192403 1 O pz
75 -1.702682 3 C pz 191 -1.217054 7 C pz
13 0.561351 1 O pz 220 -0.558071 8 O pz
104 0.462792 4 C pz 133 -0.463477 5 C pz
162 0.368895 6 C pz 44 0.310296 2 C px
Vector 63 Occ=0.000000D+00 E= 3.947295D-01
MO Center= -8.6D-02, 5.3D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.671725 7 C s 72 34.933901 3 C s
73 21.942652 3 C px 102 18.924179 4 C px
132 -17.880954 5 C py 160 -17.067468 6 C px
101 -15.727528 4 C s 43 14.187008 2 C s
161 -9.826864 6 C py 189 -8.454065 7 C px
Vector 64 Occ=0.000000D+00 E= 4.129828D-01
MO Center= 3.5D-01, 1.0D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.060349 7 C s 72 -28.507016 3 C s
43 -25.743913 2 C s 132 25.405160 5 C py
102 -22.765702 4 C px 159 20.087069 6 C s
160 19.038236 6 C px 130 -14.114043 5 C s
74 -11.104404 3 C py 44 -6.432790 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160338D-01
MO Center= 9.7D-01, 1.1D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.810982 4 C s 102 -13.524179 4 C px
159 -13.312566 6 C s 73 -12.701099 3 C px
43 -12.019143 2 C s 131 10.883724 5 C px
72 -10.543502 3 C s 130 9.913642 5 C s
188 9.158090 7 C s 256 8.392820 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225372D-01
MO Center= -3.0D-01, 1.4D+00, 4.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.809930 5 C s 103 20.236616 4 C py
188 -18.641313 7 C s 74 -16.864100 3 C py
72 -14.968183 3 C s 159 14.136380 6 C s
189 -10.789594 7 C px 256 -9.187244 11 H s
160 -9.057511 6 C px 43 -8.440454 2 C s
Vector 67 Occ=0.000000D+00 E= 4.357213D-01
MO Center= 6.5D-01, 2.3D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.539497 5 C s 43 25.935221 2 C s
72 -24.031995 3 C s 159 -21.442367 6 C s
73 -16.954646 3 C px 131 -15.618107 5 C px
45 -12.043152 2 C py 188 -11.819808 7 C s
102 -9.244577 4 C px 44 9.003088 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440034D-01
MO Center= 9.7D-01, -4.4D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.364463 5 C s 188 -13.861927 7 C s
43 12.580113 2 C s 159 -11.782362 6 C s
161 -11.703847 6 C py 131 -11.419867 5 C px
276 -8.164439 13 H s 45 -6.322716 2 C py
44 6.047349 2 C px 266 5.782096 12 H s
Vector 69 Occ=0.000000D+00 E= 4.543241D-01
MO Center= -1.3D-01, -1.6D+00, -5.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.782708 5 C s 72 -20.435482 3 C s
43 17.848451 2 C s 101 -15.909414 4 C s
132 13.214478 5 C py 102 -11.740986 4 C px
188 -11.412300 7 C s 44 10.368859 2 C px
131 -9.988930 5 C px 160 9.926245 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813433D-01
MO Center= -1.7D+00, -3.2D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.102629 1 O s 130 -6.473473 5 C s
43 -5.064657 2 C s 235 -4.737746 9 H s
72 3.535829 3 C s 132 -3.387174 5 C py
102 3.274026 4 C px 103 -3.119299 4 C py
190 -2.648101 7 C py 217 2.610897 8 O s
Vector 71 Occ=0.000000D+00 E= 4.815235D-01
MO Center= -1.0D+00, -1.7D+00, 6.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.105916 7 C pz 46 -6.240755 2 C pz
162 -3.348625 6 C pz 220 -3.006072 8 O pz
75 2.937146 3 C pz 133 1.794144 5 C pz
17 1.696195 1 O pz 104 -1.642605 4 C pz
216 0.686355 8 O pz 189 0.665817 7 C px
Vector 72 Occ=0.000000D+00 E= 4.910519D-01
MO Center= -1.3D+00, -5.4D-01, 9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.107332 2 C s 101 -28.639851 4 C s
160 25.570593 6 C px 132 20.101768 5 C py
189 17.716471 7 C px 188 16.357190 7 C s
72 -16.224917 3 C s 190 -12.832067 7 C py
159 -10.853318 6 C s 14 -9.114644 1 O s
Vector 73 Occ=0.000000D+00 E= 4.970986D-01
MO Center= -6.3D-06, -9.1D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.895053 4 C s 159 -39.679554 6 C s
103 -18.294579 4 C py 130 -15.856471 5 C s
188 14.170270 7 C s 189 14.229003 7 C px
45 -13.465905 2 C py 132 -13.151770 5 C py
161 -9.071985 6 C py 43 -7.690774 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061045D-01
MO Center= 4.7D-01, 1.8D-01, -6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.223093 2 C s 101 -28.020261 4 C s
188 -24.587765 7 C s 130 22.840267 5 C s
131 -13.295881 5 C px 103 9.663388 4 C py
190 -6.819157 7 C py 102 6.413163 4 C px
44 6.281467 2 C px 266 5.590495 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236233D-01
MO Center= 2.1D-02, -6.8D-03, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.694210 5 C s 188 -13.635201 7 C s
161 -13.304450 6 C py 189 -9.760853 7 C px
44 9.561588 2 C px 73 -7.850761 3 C px
101 6.551538 4 C s 45 -5.393901 2 C py
190 5.084378 7 C py 276 -4.856627 13 H s
Vector 76 Occ=0.000000D+00 E= 5.451120D-01
MO Center= 2.8D-01, -2.1D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.900591 7 C s 159 -20.071453 6 C s
101 19.691583 4 C s 189 12.758187 7 C px
73 -10.020753 3 C px 72 -9.741794 3 C s
45 -7.889309 2 C py 160 7.664238 6 C px
217 -5.501304 8 O s 102 -4.973494 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595656D-01
MO Center= 3.9D-01, 2.0D-01, -5.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.042687 7 C s 43 -30.253982 2 C s
130 -29.622570 5 C s 159 13.664358 6 C s
101 11.293383 4 C s 132 10.925552 5 C py
161 10.839574 6 C py 44 -9.972625 2 C px
72 -9.554388 3 C s 102 -9.283595 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703566D-01
MO Center= -1.8D-01, -7.6D-01, -3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.115051 2 C s 159 -34.471388 6 C s
188 -14.709612 7 C s 189 14.149685 7 C px
190 -10.213316 7 C py 130 9.009452 5 C s
45 -7.449660 2 C py 132 -6.569465 5 C py
102 5.963203 4 C px 126 5.646376 5 C s
Vector 79 Occ=0.000000D+00 E= 5.959058D-01
MO Center= -2.0D-01, -2.4D-01, -1.5D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.116951 3 C s 14 -5.925617 1 O s
131 4.833665 5 C px 217 4.800755 8 O s
103 -4.424968 4 C py 39 4.281077 2 C s
74 4.287530 3 C py 44 -4.159007 2 C px
43 4.114203 2 C s 73 3.270994 3 C px
Vector 80 Occ=0.000000D+00 E= 6.008034D-01
MO Center= 6.2D-01, 2.4D-01, -7.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.120309 4 C s 43 -12.709614 2 C s
155 7.626732 6 C s 188 7.576108 7 C s
130 -7.373890 5 C s 184 6.040504 7 C s
68 -6.002977 3 C s 159 -5.336019 6 C s
217 -4.959052 8 O s 72 3.778149 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141907D-01
MO Center= 3.4D-01, 3.0D-01, -4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.375401 2 C s 72 -8.458699 3 C s
189 7.902163 7 C px 14 -7.776628 1 O s
184 7.780069 7 C s 68 7.385570 3 C s
159 -6.486564 6 C s 160 6.207139 6 C px
39 6.044662 2 C s 130 5.820725 5 C s
Vector 82 Occ=0.000000D+00 E= 6.342730D-01
MO Center= 8.1D-01, 6.8D-01, -9.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.488534 2 C s 159 -7.681233 6 C s
160 7.028483 6 C px 101 -6.628660 4 C s
130 -5.673356 5 C s 189 5.467475 7 C px
131 -4.744879 5 C px 72 4.580429 3 C s
190 -4.274518 7 C py 74 4.095190 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418501D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.915039 2 C pz 75 -0.677290 3 C pz
142 0.493555 5 C dxz 115 0.455323 4 C dyz
17 -0.387516 1 O pz 55 -0.368724 2 C dxz
173 -0.361215 6 C dyz 100 0.327956 4 C pz
84 -0.316955 3 C dxz 86 0.306528 3 C dyz
Vector 84 Occ=0.000000D+00 E= 6.553438D-01
MO Center= -5.3D-02, 6.4D-01, -1.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.390821 3 C s 159 14.382841 6 C s
101 -14.147285 4 C s 188 -13.323783 7 C s
73 8.293186 3 C px 102 7.732714 4 C px
160 -7.623938 6 C px 97 7.279634 4 C s
189 -7.091180 7 C px 68 -6.663273 3 C s
Vector 85 Occ=0.000000D+00 E= 6.750978D-01
MO Center= 3.0D-01, 5.8D-01, -4.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.492893 6 C s 101 -11.392187 4 C s
126 11.003698 5 C s 97 -9.579602 4 C s
73 8.350944 3 C px 68 7.468729 3 C s
155 -6.600201 6 C s 103 5.803380 4 C py
130 -5.212764 5 C s 72 4.934319 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805528D-01
MO Center= 7.8D-02, 1.0D+00, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.913733 3 C pz 75 -0.638615 3 C pz
67 -0.585035 3 C pz 42 0.568485 2 C pz
100 0.535624 4 C pz 38 -0.405560 2 C pz
96 -0.400784 4 C pz 191 -0.325859 7 C pz
183 -0.243320 7 C pz 162 0.235562 6 C pz
Vector 87 Occ=0.000000D+00 E= 6.955494D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.195417 3 C pz 46 -1.080263 2 C pz
129 1.046070 5 C pz 191 0.881444 7 C pz
162 -0.707065 6 C pz 71 -0.681236 3 C pz
158 0.633118 6 C pz 125 -0.575038 5 C pz
154 -0.432161 6 C pz 104 -0.388271 4 C pz
Vector 88 Occ=0.000000D+00 E= 6.977200D-01
MO Center= -2.4D-01, 2.2D-01, -6.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.470983 2 C s 159 -17.115461 6 C s
101 -14.666057 4 C s 189 13.038172 7 C px
130 -11.627341 5 C s 160 10.248737 6 C px
190 -8.357726 7 C py 73 8.071649 3 C px
161 7.720170 6 C py 126 -7.624766 5 C s
Vector 89 Occ=0.000000D+00 E= 7.224012D-01
MO Center= 6.7D-01, 2.1D-01, -7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.237618 4 C pz 162 0.930148 6 C pz
104 -0.810459 4 C pz 158 -0.727303 6 C pz
191 -0.608354 7 C pz 42 -0.596380 2 C pz
187 -0.553595 7 C pz 96 -0.525438 4 C pz
46 0.508859 2 C pz 71 -0.347248 3 C pz
Vector 90 Occ=0.000000D+00 E= 7.305260D-01
MO Center= 1.4D-01, 8.0D-01, -3.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.501535 3 C s 132 -17.145704 5 C py
102 14.368563 4 C px 188 -14.205033 7 C s
159 -13.468971 6 C s 160 -10.983511 6 C px
130 -8.717775 5 C s 103 -8.293688 4 C py
101 7.569615 4 C s 74 7.216688 3 C py
Vector 91 Occ=0.000000D+00 E= 7.336962D-01
MO Center= 2.3D-01, 3.7D-01, -4.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.839457 6 C s 101 -16.148309 4 C s
130 -15.840011 5 C s 43 -15.106880 2 C s
72 14.077259 3 C s 45 11.350184 2 C py
73 11.134070 3 C px 68 -10.856886 3 C s
155 -10.375847 6 C s 189 -9.205105 7 C px
Vector 92 Occ=0.000000D+00 E= 7.532456D-01
MO Center= 4.6D-01, 3.5D-01, -6.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.971507 7 C s 130 -30.937244 5 C s
43 -27.517562 2 C s 101 24.280336 4 C s
39 12.986846 2 C s 44 -10.971373 2 C px
103 -9.468567 4 C py 131 8.838815 5 C px
126 8.468752 5 C s 189 7.542694 7 C px
Vector 93 Occ=0.000000D+00 E= 7.593749D-01
MO Center= -6.3D-01, 3.3D-01, 3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.403952 3 C pz 46 1.329994 2 C pz
104 1.119866 4 C pz 187 -0.806386 7 C pz
71 0.658165 3 C pz 100 -0.616230 4 C pz
133 -0.590819 5 C pz 242 0.580081 9 H pz
158 0.507040 6 C pz 17 -0.374184 1 O pz
Vector 94 Occ=0.000000D+00 E= 7.733558D-01
MO Center= 2.2D-01, 3.4D-01, -3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.444725 2 C pz 158 -1.228573 6 C pz
162 1.192022 6 C pz 71 -1.134205 3 C pz
133 -0.876160 5 C pz 75 0.684283 3 C pz
129 0.634344 5 C pz 191 -0.533999 7 C pz
57 0.522069 2 C dyz 46 -0.506624 2 C pz
Vector 95 Occ=0.000000D+00 E= 7.770986D-01
MO Center= 1.1D+00, 4.2D-01, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.224470 5 C pz 104 2.094759 4 C pz
129 1.632343 5 C pz 162 1.626086 6 C pz
75 -1.547625 3 C pz 100 -1.465690 4 C pz
71 0.962520 3 C pz 46 0.894417 2 C pz
158 -0.871210 6 C pz 191 -0.829956 7 C pz
Vector 96 Occ=0.000000D+00 E= 7.836324D-01
MO Center= 1.2D+00, 2.9D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.543730 5 C s 188 -20.500585 7 C s
159 14.637720 6 C s 97 12.858792 4 C s
189 -10.114286 7 C px 101 -9.838919 4 C s
160 -9.443577 6 C px 126 -8.339537 5 C s
103 7.345910 4 C py 39 6.117465 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006664D-01
MO Center= 7.6D-01, 1.0D+00, -8.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.546926 2 C s 188 -29.261053 7 C s
130 24.534925 5 C s 101 -21.497320 4 C s
97 14.275353 4 C s 131 -13.282386 5 C px
126 -11.228667 5 C s 74 10.185019 3 C py
39 -9.965537 2 C s 159 -9.441813 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063544D-01
MO Center= 1.0D+00, 9.8D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.234789 2 C s 102 12.307307 4 C px
72 11.323664 3 C s 188 -10.979318 7 C s
132 -10.415028 5 C py 126 8.525958 5 C s
160 -7.423128 6 C px 255 -6.447350 11 H s
43 6.210259 2 C s 103 6.167356 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159248D-01
MO Center= 1.2D+00, 5.7D-01, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.658103 6 C s 72 24.595017 3 C s
130 -24.098303 5 C s 73 17.810604 3 C px
43 -15.404361 2 C s 131 14.147075 5 C px
101 -13.482549 4 C s 160 -12.706269 6 C px
45 12.161152 2 C py 155 -12.088089 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161646D-01
MO Center= 2.4D-01, -1.3D-01, 2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.168665 6 C s 72 3.658613 3 C s
130 -3.561344 5 C s 73 2.505239 3 C px
43 -2.126534 2 C s 101 -2.057244 4 C s
131 1.923116 5 C px 187 1.891215 7 C pz
46 1.806552 2 C pz 155 -1.807200 6 C s
Vector 101 Occ=0.000000D+00 E= 8.264494D-01
MO Center= 9.4D-01, 1.5D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.461134 2 C s 159 -16.051675 6 C s
160 15.100953 6 C px 101 -11.284495 4 C s
68 -10.660192 3 C s 184 -8.293829 7 C s
39 8.228796 2 C s 189 8.072439 7 C px
132 7.652453 5 C py 44 7.114770 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323876D-01
MO Center= 1.7D-01, -4.4D-01, -3.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.193555 7 C s 101 12.087470 4 C s
159 -8.877731 6 C s 126 7.682688 5 C s
39 -7.009378 2 C s 188 6.802398 7 C s
130 -6.597420 5 C s 103 -6.359560 4 C py
217 -5.796607 8 O s 161 -5.391663 6 C py
Vector 103 Occ=0.000000D+00 E= 8.586317D-01
MO Center= 6.8D-01, 3.4D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.812478 6 C pz 42 0.749877 2 C pz
187 -0.753440 7 C pz 71 -0.741168 3 C pz
46 0.529118 2 C pz 242 0.481558 9 H pz
173 0.465664 6 C dyz 262 0.459878 11 H pz
17 -0.431031 1 O pz 202 0.398416 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747466D-01
MO Center= 7.8D-01, 8.2D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.983020 3 C pz 187 0.711413 7 C pz
42 -0.693825 2 C pz 75 -0.603192 3 C pz
129 -0.603360 5 C pz 272 0.602908 12 H pz
84 0.469543 3 C dxz 46 0.447444 2 C pz
100 -0.369819 4 C pz 252 -0.369209 10 H pz
Vector 105 Occ=0.000000D+00 E= 8.794154D-01
MO Center= 4.9D-01, 1.7D-02, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.474781 7 C s 72 -11.977169 3 C s
130 -11.280515 5 C s 43 -10.612640 2 C s
132 10.244190 5 C py 68 9.362093 3 C s
102 -8.838147 4 C px 160 8.310828 6 C px
101 7.271048 4 C s 184 -6.989249 7 C s
Vector 106 Occ=0.000000D+00 E= 9.042002D-01
MO Center= -1.0D-01, -1.5D-01, -9.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.093836 7 C s 155 12.618504 6 C s
39 -9.246088 2 C s 72 7.954673 3 C s
132 -7.164255 5 C py 160 -6.028059 6 C px
68 5.663993 3 C s 189 -5.541678 7 C px
130 5.471906 5 C s 102 5.252528 4 C px
Vector 107 Occ=0.000000D+00 E= 9.167245D-01
MO Center= -3.5D-01, 5.5D-01, 1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.906502 6 C pz 187 -0.882272 7 C pz
242 -0.749042 9 H pz 100 -0.682963 4 C pz
46 -0.659096 2 C pz 55 0.506015 2 C dxz
262 0.490663 11 H pz 200 0.479004 7 C dxz
191 0.425405 7 C pz 162 -0.396392 6 C pz
Vector 108 Occ=0.000000D+00 E= 9.367690D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.214336 4 C s 155 10.050539 6 C s
159 -9.772647 6 C s 126 -9.534625 5 C s
39 8.675069 2 C s 72 8.552480 3 C s
68 -8.315027 3 C s 103 -8.272134 4 C py
132 -7.282719 5 C py 184 -7.164370 7 C s
Vector 109 Occ=0.000000D+00 E= 9.510340D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.553558 2 C s 72 -8.869574 3 C s
159 8.578227 6 C s 184 -8.615337 7 C s
101 -8.377858 4 C s 68 -7.656043 3 C s
132 7.477632 5 C py 41 7.393412 2 C py
97 7.334645 4 C s 128 -6.935562 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602817D-01
MO Center= 2.1D-01, 3.6D-02, -3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.712191 2 C dxz 202 0.652737 7 C dyz
282 0.609365 13 H pz 252 0.546987 10 H pz
113 0.454059 4 C dxz 144 0.409676 5 C dyz
57 -0.318321 2 C dyz 158 -0.317447 6 C pz
173 0.290789 6 C dyz 115 -0.263708 4 C dyz
Vector 111 Occ=0.000000D+00 E= 9.878729D-01
MO Center= 1.4D-01, 1.5D-01, -3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.450868 4 C s 43 -7.580126 2 C s
68 4.453434 3 C s 159 -4.409826 6 C s
41 -3.968167 2 C py 184 -3.956829 7 C s
132 -3.374658 5 C py 161 -3.330145 6 C py
103 -3.131080 4 C py 155 3.036063 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010246D+00
MO Center= 4.0D-02, 3.1D-01, -2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.234257 4 C s 159 -16.101101 6 C s
184 10.308197 7 C s 39 10.229253 2 C s
73 -9.811887 3 C px 130 9.655327 5 C s
72 -9.041349 3 C s 45 -7.111553 2 C py
161 -6.200404 6 C py 102 -5.645544 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042207D+00
MO Center= 2.2D-01, 3.6D-01, -4.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.535940 2 C pz 71 -1.481205 3 C pz
187 -1.484034 7 C pz 158 1.129580 6 C pz
100 0.907092 4 C pz 86 0.851308 3 C dyz
129 -0.811875 5 C pz 171 -0.768943 6 C dxz
113 -0.488137 4 C dxz 144 0.486201 5 C dyz
Vector 114 Occ=0.000000D+00 E= 1.067646D+00
MO Center= -3.9D-01, 5.4D-01, 1.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.754674 2 C s 39 8.255308 2 C s
189 8.139529 7 C px 188 7.391448 7 C s
160 6.766913 6 C px 159 -6.510942 6 C s
101 -6.307285 4 C s 41 -6.134063 2 C py
69 -5.888335 3 C px 14 -5.557066 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095229D+00
MO Center= -1.2D-01, -4.9D-01, -9.0D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.037079 5 C s 185 12.945535 7 C px
41 -12.584688 2 C py 188 -12.570742 7 C s
43 10.764808 2 C s 159 -9.478427 6 C s
68 8.443231 3 C s 155 -7.191864 6 C s
39 6.080380 2 C s 184 -5.680704 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111460D+00
MO Center= 6.7D-02, 1.6D-01, -2.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.311702 4 C s 43 -8.296301 2 C s
186 -7.152391 7 C py 130 -6.893571 5 C s
188 6.110146 7 C s 217 -5.974323 8 O s
157 4.639836 6 C py 99 4.496960 4 C py
155 3.632857 6 C s 103 -3.354436 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125490D+00
MO Center= -2.8D-02, 2.2D-01, -1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.857417 2 C s 101 -10.725327 4 C s
68 9.906462 3 C s 40 -9.259779 2 C px
14 -8.749656 1 O s 130 7.974190 5 C s
103 5.474343 4 C py 70 -5.405159 3 C py
157 5.344488 6 C py 72 -5.211194 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151387D+00
MO Center= 9.8D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.035011 4 C dxz 158 1.032380 6 C pz
142 0.943058 5 C dxz 71 0.912600 3 C pz
144 0.752559 5 C dyz 252 -0.745448 10 H pz
262 -0.620653 11 H pz 282 -0.584002 13 H pz
202 0.545779 7 C dyz 115 0.540282 4 C dyz
Vector 119 Occ=0.000000D+00 E= 1.164876D+00
MO Center= 1.9D-01, 2.4D-01, -3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.841091 4 C s 39 8.032652 2 C s
97 -7.364386 4 C s 186 -7.150021 7 C py
159 -5.541446 6 C s 184 -5.483990 7 C s
41 -4.722765 2 C py 188 4.568491 7 C s
40 3.970606 2 C px 43 -3.833694 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184394D+00
MO Center= 1.1D+00, 6.1D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.764218 5 C pz 158 -1.495072 6 C pz
200 1.168075 7 C dxz 272 -0.992993 12 H pz
55 0.927378 2 C dxz 100 -0.883980 4 C pz
115 0.706693 4 C dyz 42 0.695466 2 C pz
84 0.686143 3 C dxz 86 0.689130 3 C dyz
Vector 121 Occ=0.000000D+00 E= 1.202202D+00
MO Center= 8.5D-01, 1.1D+00, -9.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.197064 4 C pz 71 -1.733721 3 C pz
129 -1.476591 5 C pz 171 0.985582 6 C dxz
262 -0.909712 11 H pz 144 -0.815820 5 C dyz
57 0.784193 2 C dyz 104 -0.764313 4 C pz
42 0.720025 2 C pz 75 0.693461 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226381D+00
MO Center= -4.3D-01, 2.1D-01, 1.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.473691 7 C s 184 8.397327 7 C s
130 -7.859178 5 C s 14 -6.593427 1 O s
44 -5.939155 2 C px 126 5.939159 5 C s
186 5.237479 7 C py 189 5.189524 7 C px
10 4.882985 1 O s 72 -4.881894 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241420D+00
MO Center= -1.7D+00, -3.0D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.793845 4 C s 155 10.383420 6 C s
43 -10.018297 2 C s 72 -9.866566 3 C s
126 -7.968054 5 C s 188 7.855370 7 C s
68 -7.555058 3 C s 159 7.393517 6 C s
14 7.019365 1 O s 132 6.232714 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245313D+00
MO Center= 2.1D-01, -5.5D-02, -3.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.302699 2 C pz 187 -1.160067 7 C pz
57 -1.092209 2 C dyz 202 -1.055388 7 C dyz
158 1.015950 6 C pz 282 -0.952396 13 H pz
191 -0.891639 7 C pz 115 -0.800834 4 C dyz
173 -0.800758 6 C dyz 17 -0.754409 1 O pz
Vector 125 Occ=0.000000D+00 E= 1.268702D+00
MO Center= 1.0D+00, 5.0D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.831318 3 C s 97 -8.840419 4 C s
43 7.801192 2 C s 130 7.173460 5 C s
188 -5.706948 7 C s 186 -4.394548 7 C py
184 -4.045064 7 C s 98 4.003324 4 C px
41 -3.941570 2 C py 128 3.913312 5 C py
Vector 126 Occ=0.000000D+00 E= 1.272938D+00
MO Center= -1.8D+00, -6.6D-03, 1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.012554 1 O pz 46 1.582834 2 C pz
17 -1.249889 1 O pz 42 -0.760136 2 C pz
9 -0.729422 1 O pz 84 -0.676245 3 C dxz
75 -0.665082 3 C pz 191 -0.551526 7 C pz
216 0.528831 8 O pz 55 0.446333 2 C dxz
Vector 127 Occ=0.000000D+00 E= 1.279070D+00
MO Center= -1.0D-01, -8.4D-01, -9.4D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.039951 3 C s 126 29.214248 5 C s
155 -29.192534 6 C s 97 -28.873437 4 C s
39 -28.373895 2 C s 184 22.387573 7 C s
40 -13.799579 2 C px 127 -13.835560 5 C px
70 -12.638893 3 C py 99 12.260819 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295349D+00
MO Center= -7.3D-02, -7.4D-02, -1.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.766468 7 C s 39 14.554728 2 C s
188 12.601027 7 C s 43 -12.508179 2 C s
155 11.361741 6 C s 101 10.599025 4 C s
130 -10.301525 5 C s 97 10.155530 4 C s
126 -9.604501 5 C s 68 -9.192240 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310601D+00
MO Center= 5.2D-01, 1.7D-01, -6.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.465061 5 C s 184 21.334224 7 C s
97 -20.267471 4 C s 155 -20.339534 6 C s
68 16.853712 3 C s 39 -16.460666 2 C s
99 10.426288 4 C py 127 -10.309190 5 C px
157 -10.154060 6 C py 101 -8.094375 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346745D+00
MO Center= -6.2D-01, 3.5D-01, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.212359 3 C s 188 10.624156 7 C s
39 -8.107901 2 C s 97 -6.805850 4 C s
160 6.832392 6 C px 132 6.444339 5 C py
72 -6.213819 3 C s 155 -6.082155 6 C s
70 -5.860599 3 C py 10 5.749971 1 O s
Vector 131 Occ=0.000000D+00 E= 1.349892D+00
MO Center= -3.8D-01, 4.9D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.342975 3 C s 155 -9.631150 6 C s
40 -6.940919 2 C px 184 5.819542 7 C s
70 -5.532177 3 C py 185 5.145018 7 C px
44 -4.521018 2 C px 10 -4.425904 1 O s
64 -4.442523 3 C s 14 -4.328952 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357025D+00
MO Center= -7.6D-01, -1.7D+00, 5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.073718 7 C pz 46 -2.426819 2 C pz
216 2.096709 8 O pz 220 -1.827671 8 O pz
162 -1.391362 6 C pz 202 1.201756 7 C dyz
75 1.054863 3 C pz 55 -0.956947 2 C dxz
17 0.807736 1 O pz 200 0.785804 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378625D+00
MO Center= 7.2D-02, 4.7D-01, -2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.034425 4 C s 184 -11.092906 7 C s
43 10.140024 2 C s 101 -8.723500 4 C s
10 7.446277 1 O s 39 -7.452954 2 C s
69 -6.363581 3 C px 40 5.639254 2 C px
155 -4.903008 6 C s 68 -4.259243 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385646D+00
MO Center= 5.2D-01, 2.3D-01, -6.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.318025 2 C s 126 16.348025 5 C s
159 -12.915924 6 C s 39 -9.162246 2 C s
160 4.849337 6 C px 189 4.705924 7 C px
99 4.399268 4 C py 127 -4.373677 5 C px
97 -4.114111 4 C s 130 -4.094575 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402907D+00
MO Center= 5.4D-01, 8.1D-02, -6.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.622337 4 C dxz 173 1.441644 6 C dyz
200 1.422069 7 C dxz 171 1.341714 6 C dxz
84 1.234754 3 C dxz 115 -0.926789 4 C dyz
71 0.797028 3 C pz 187 0.652479 7 C pz
129 -0.574436 5 C pz 86 0.528509 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415769D+00
MO Center= 2.2D-01, 1.7D-01, -4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.898197 5 C dyz 57 1.781213 2 C dyz
84 1.694699 3 C dxz 158 0.835750 6 C pz
173 0.796768 6 C dyz 115 0.786226 4 C dyz
171 0.690490 6 C dxz 200 -0.676311 7 C dxz
42 0.614336 2 C pz 71 -0.537685 3 C pz
Vector 137 Occ=0.000000D+00 E= 1.427202D+00
MO Center= 2.9D-01, -7.9D-03, -4.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.764152 4 C s 130 8.567050 5 C s
159 -8.040580 6 C s 97 -7.078741 4 C s
126 -6.805768 5 C s 155 5.321778 6 C s
39 4.675233 2 C s 184 -4.433552 7 C s
40 4.398426 2 C px 73 -4.412977 3 C px
Vector 138 Occ=0.000000D+00 E= 1.435004D+00
MO Center= -5.6D-01, -1.6D+00, 3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.161901 6 C s 43 22.492056 2 C s
189 12.597081 7 C px 160 6.117334 6 C px
190 -5.687104 7 C py 45 -5.587978 2 C py
39 -5.507917 2 C s 97 -5.034178 4 C s
126 3.491678 5 C s 72 -3.387110 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440951D+00
MO Center= 1.1D+00, -3.7D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.802985 5 C s 43 15.644212 2 C s
155 13.978187 6 C s 97 12.865362 4 C s
72 -10.852224 3 C s 159 -10.542686 6 C s
130 9.320294 5 C s 68 -6.958000 3 C s
160 6.901292 6 C px 156 -6.854958 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455839D+00
MO Center= 2.7D-01, 1.0D-01, -4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.654478 5 C dxz 202 1.359567 7 C dyz
42 -1.300027 2 C pz 187 1.243805 7 C pz
191 -1.146698 7 C pz 55 -1.121110 2 C dxz
46 1.081362 2 C pz 57 1.017795 2 C dyz
86 -0.900445 3 C dyz 115 -0.844472 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478618D+00
MO Center= 7.7D-01, 7.9D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.943004 4 C s 68 -10.925233 3 C s
39 10.157790 2 C s 184 -8.978518 7 C s
43 6.200754 2 C s 40 6.096071 2 C px
186 -5.292757 7 C py 101 -4.585661 4 C s
69 -3.668259 3 C px 70 3.615991 3 C py
Vector 142 Occ=0.000000D+00 E= 1.498086D+00
MO Center= 9.3D-01, 3.6D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.951093 5 C s 68 17.564903 3 C s
188 17.011662 7 C s 155 -16.794798 6 C s
97 -16.366373 4 C s 98 13.231230 4 C px
72 -12.946347 3 C s 128 -12.442984 5 C py
43 -12.279405 2 C s 69 11.954743 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501146D+00
MO Center= 7.0D-01, 1.0D+00, -8.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.141699 7 C s 97 -14.552313 4 C s
69 9.865057 3 C px 155 -9.900188 6 C s
41 9.280078 2 C py 43 -9.084796 2 C s
186 7.718804 7 C py 72 -5.988428 3 C s
98 5.803655 4 C px 126 5.769650 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511696D+00
MO Center= 6.9D-01, 4.1D-01, -8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.871489 3 C dyz 171 1.558724 6 C dxz
115 -1.339433 4 C dyz 173 -1.323732 6 C dyz
113 -1.164998 4 C dxz 84 -0.870683 3 C dxz
202 0.807865 7 C dyz 57 0.786992 2 C dyz
282 -0.757837 13 H pz 142 -0.715053 5 C dxz
Vector 145 Occ=0.000000D+00 E= 1.518802D+00
MO Center= 8.6D-01, -3.4D-01, -9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.897411 7 C s 155 -15.194997 6 C s
126 14.645135 5 C s 39 -12.056394 2 C s
186 10.788930 7 C py 159 9.005673 6 C s
188 -8.073658 7 C s 68 -7.189056 3 C s
157 -6.794877 6 C py 41 6.598957 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538587D+00
MO Center= 8.8D-01, 5.5D-01, -9.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.995830 3 C s 97 -19.546909 4 C s
126 17.290278 5 C s 39 -12.675855 2 C s
99 10.369267 4 C py 40 -8.856747 2 C px
70 -8.728695 3 C py 213 6.537061 8 O s
128 6.176421 5 C py 101 6.138053 4 C s
Vector 147 Occ=0.000000D+00 E= 1.555379D+00
MO Center= 2.9D-01, 6.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.556886 2 C s 39 11.355914 2 C s
155 -11.370940 6 C s 159 -9.719908 6 C s
101 -5.894495 4 C s 74 5.711388 3 C py
185 5.490088 7 C px 131 -5.339823 5 C px
189 5.354624 7 C px 102 5.128835 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578923D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.229323 7 C s 39 13.930448 2 C s
68 -10.338162 3 C s 160 9.543797 6 C px
130 -7.983437 5 C s 72 -7.275041 3 C s
10 6.645243 1 O s 40 6.394977 2 C px
132 6.284646 5 C py 126 6.215280 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604414D+00
MO Center= -8.4D-01, 7.2D-01, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.238949 6 C s 186 -9.347498 7 C py
41 -8.486171 2 C py 130 -8.067529 5 C s
184 -7.458267 7 C s 72 6.649004 3 C s
73 6.599742 3 C px 97 -6.122601 4 C s
128 5.732706 5 C py 213 -5.708984 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611855D+00
MO Center= 8.1D-01, 1.5D-02, -9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.391838 2 C s 186 -12.413301 7 C py
40 11.769418 2 C px 68 -9.721974 3 C s
213 -8.933264 8 O s 184 -8.147722 7 C s
126 7.700170 5 C s 10 7.042066 1 O s
43 -6.685274 2 C s 188 -5.172605 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637781D+00
MO Center= 4.2D-01, 2.6D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.258757 2 C s 68 -17.321549 3 C s
184 -16.505714 7 C s 43 -10.752558 2 C s
97 10.088899 4 C s 130 -9.908737 5 C s
155 9.821037 6 C s 188 9.121494 7 C s
131 6.979892 5 C px 41 -5.772366 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647200D+00
MO Center= 3.8D-01, 6.7D-02, -5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.768780 5 C dyz 113 -2.234769 4 C dxz
84 -1.786294 3 C dxz 171 1.673472 6 C dxz
57 -1.627132 2 C dyz 86 -1.591571 3 C dyz
115 1.441676 4 C dyz 173 1.293681 6 C dyz
200 1.066592 7 C dxz 229 0.576628 8 O dxz
Vector 153 Occ=0.000000D+00 E= 1.651564D+00
MO Center= 1.3D-02, 3.9D-01, -1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.277190 2 C s 188 15.321734 7 C s
184 -15.027752 7 C s 155 14.238998 6 C s
185 -13.723958 7 C px 130 -13.008966 5 C s
156 -10.798504 6 C px 101 9.194338 4 C s
70 8.764367 3 C py 41 8.285005 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668168D+00
MO Center= 3.5D-01, 6.8D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.888716 6 C s 101 -12.448500 4 C s
155 -11.911319 6 C s 68 -10.834506 3 C s
97 10.704290 4 C s 72 9.970959 3 C s
73 8.689732 3 C px 184 7.219568 7 C s
45 7.024984 2 C py 102 6.596040 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700385D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.857216 5 C dxz 115 -2.404059 4 C dyz
173 2.038098 6 C dyz 86 1.483917 3 C dyz
113 -1.329344 4 C dxz 133 1.292187 5 C pz
104 -1.236882 4 C pz 162 -1.222104 6 C pz
84 -1.195232 3 C dxz 191 1.194383 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.714846D+00
MO Center= 9.2D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.744096 2 C s 130 18.653093 5 C s
188 -12.739848 7 C s 97 9.592071 4 C s
159 -8.980360 6 C s 155 8.747004 6 C s
131 -7.916499 5 C px 101 -7.704810 4 C s
126 -7.542903 5 C s 72 -6.513027 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734183D+00
MO Center= 2.3D-01, -1.7D-01, -3.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.093343 7 C s 155 29.720165 6 C s
68 -28.371402 3 C s 39 26.907095 2 C s
126 -26.079418 5 C s 97 21.665004 4 C s
185 -12.191769 7 C px 40 11.129801 2 C px
213 -10.655689 8 O s 101 -10.294784 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817427D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.764309 6 C s 72 6.042741 3 C s
160 -5.041261 6 C px 43 -4.964684 2 C s
73 4.739219 3 C px 45 4.334888 2 C py
131 4.325953 5 C px 130 -4.095997 5 C s
101 -3.396422 4 C s 126 3.282410 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848110D+00
MO Center= -8.3D-02, -1.8D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.285973 2 C s 184 -14.827381 7 C s
126 -10.827636 5 C s 68 -10.726596 3 C s
97 10.774202 4 C s 186 -10.406683 7 C py
188 -8.704949 7 C s 155 8.393922 6 C s
40 7.991564 2 C px 157 7.216152 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899802D+00
MO Center= -3.0D-02, -7.8D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.866578 2 C s 68 -10.952421 3 C s
155 9.679802 6 C s 184 -6.426381 7 C s
186 -6.086992 7 C py 126 -5.921120 5 C s
213 -5.842447 8 O s 101 5.629864 4 C s
40 5.557984 2 C px 97 5.439400 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939090D+00
MO Center= -1.3D+00, -6.8D-01, 9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.398757 1 O dyz 200 -1.195211 7 C dxz
229 1.097733 8 O dxz 171 -1.001829 6 C dxz
242 -0.618832 9 H pz 144 -0.582654 5 C dyz
202 0.527641 7 C dyz 13 0.517335 1 O pz
42 -0.486973 2 C pz 231 -0.452532 8 O dyz
Vector 162 Occ=0.000000D+00 E= 1.944883D+00
MO Center= 4.4D-01, -4.4D-01, -5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.385810 6 C s 155 -5.779115 6 C s
43 -4.514120 2 C s 68 4.396097 3 C s
126 3.835072 5 C s 39 -3.625275 2 C s
73 3.140275 3 C px 172 3.078551 6 C dyy
97 -2.639212 4 C s 157 -2.606757 6 C py
Vector 163 Occ=0.000000D+00 E= 2.030865D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.730742 7 C s 68 -4.780824 3 C s
132 3.912467 5 C py 160 3.897856 6 C px
72 -3.799637 3 C s 130 -3.815298 5 C s
56 3.685894 2 C dyy 97 3.443317 4 C s
82 -3.385442 3 C dxx 161 3.020325 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075943D+00
MO Center= -1.3D+00, -2.8D-01, 9.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.734804 2 C dxz 26 1.679367 1 O dxz
231 1.024897 8 O dyz 84 -0.786569 3 C dxz
86 0.766057 3 C dyz 13 0.750283 1 O pz
200 0.555461 7 C dxz 113 -0.456338 4 C dxz
216 0.405290 8 O pz 171 0.353679 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.093432D+00
MO Center= 9.7D-01, 7.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.318212 6 C s 39 4.786103 2 C s
98 -4.755005 4 C px 186 -4.697434 7 C py
128 4.622158 5 C py 68 -4.583916 3 C s
184 -4.445419 7 C s 69 -4.309673 3 C px
141 4.133727 5 C dxy 112 -3.691280 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104309D+00
MO Center= -9.7D-01, -2.9D-01, 7.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.395596 2 C dyz 200 -1.945160 7 C dxz
171 -1.443179 6 C dxz 28 -1.392556 1 O dyz
144 -1.387266 5 C dyz 84 1.377316 3 C dxz
86 1.215401 3 C dyz 202 1.110813 7 C dyz
113 1.095761 4 C dxz 173 -0.908890 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151353D+00
MO Center= 9.7D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.168149 4 C s 68 -6.601451 3 C s
112 -5.822405 4 C dxy 83 -5.471883 3 C dxy
126 -4.267272 5 C s 141 -3.696318 5 C dxy
69 -3.565057 3 C px 39 3.139309 2 C s
159 -3.001300 6 C s 40 2.720398 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164783D+00
MO Center= 1.5D+00, 6.3D-02, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.287578 5 C s 155 -8.624863 6 C s
97 -7.818714 4 C s 143 5.406723 5 C dyy
130 5.164569 5 C s 68 5.124616 3 C s
157 -5.040554 6 C py 39 -4.523360 2 C s
127 -4.316346 5 C px 99 4.142111 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257954D+00
MO Center= -1.5D-01, -3.9D-01, -5.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.979552 4 C s 43 -9.417272 2 C s
155 9.009459 6 C s 68 -8.608555 3 C s
126 -7.688380 5 C s 40 7.645078 2 C px
97 6.869395 4 C s 188 6.595152 7 C s
186 -5.632179 7 C py 39 5.313684 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366858D+00
MO Center= 3.1D-01, 5.7D-01, -4.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.864992 11 H s 114 -8.670330 4 C dyy
112 -7.545746 4 C dxy 244 -7.400400 10 H s
93 -7.099742 4 C s 97 6.764683 4 C s
83 -6.433885 3 C dxy 85 5.769242 3 C dyy
68 -5.257017 3 C s 64 5.108105 3 C s
Vector 171 Occ=0.000000D+00 E= 2.375003D+00
MO Center= -6.5D-01, -1.1D+00, 4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.571166 7 C dyz 55 -1.973163 2 C dxz
231 1.639053 8 O dyz 200 1.239890 7 C dxz
216 1.131240 8 O pz 26 -1.065966 1 O dxz
229 1.008494 8 O dxz 173 -0.894810 6 C dyz
86 -0.783602 3 C dyz 171 0.703531 6 C dxz
Vector 172 Occ=0.000000D+00 E= 2.388593D+00
MO Center= -4.0D-01, 1.3D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.812805 5 C dxx 264 -7.650988 12 H s
122 6.992055 5 C s 130 6.951139 5 C s
172 -5.979002 6 C dyy 126 -5.201960 5 C s
114 -5.112623 4 C dyy 274 5.023905 13 H s
151 -4.935633 6 C s 254 4.871582 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506800D+00
MO Center= -9.8D-01, 1.6D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.199497 4 C s 140 9.652040 5 C dxx
10 9.560832 1 O s 43 9.160249 2 C s
264 -8.664144 12 H s 126 -7.898323 5 C s
97 7.569282 4 C s 155 7.223750 6 C s
234 -7.215339 9 H s 274 7.191379 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545523D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.316831 1 O s 130 4.081922 5 C s
126 3.767038 5 C s 72 -3.618244 3 C s
53 -3.302165 2 C dxx 11 3.249117 1 O px
39 -3.207369 2 C s 159 2.819459 6 C s
103 2.688949 4 C py 264 2.646868 12 H s
Vector 175 Occ=0.000000D+00 E= 2.634071D+00
MO Center= -7.8D-01, 4.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.390037 3 C dxy 68 11.044171 3 C s
130 -10.590535 5 C s 97 -10.172123 4 C s
39 -10.036196 2 C s 126 9.845938 5 C s
244 9.773030 10 H s 112 9.046744 4 C dxy
254 -8.343837 11 H s 155 -8.089457 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701753D+00
MO Center= -5.9D-01, -8.9D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.116784 6 C dxy 10 -7.550818 1 O s
274 7.315310 13 H s 199 6.687552 7 C dxy
126 -6.128847 5 C s 264 -5.831847 12 H s
140 5.744430 5 C dxx 155 5.192969 6 C s
172 -4.098818 6 C dyy 188 3.902391 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797504D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628354 3 C pz 38 0.609599 2 C pz
125 0.602328 5 C pz 96 0.583097 4 C pz
63 -0.568768 3 C pz 183 0.564783 7 C pz
121 -0.553587 5 C pz 92 -0.536381 4 C pz
34 -0.532283 2 C pz 154 0.486479 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813640D+00
MO Center= -9.1D-01, -1.1D+00, 6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.593839 6 C s 43 7.494482 2 C s
188 -7.000184 7 C s 159 -5.722924 6 C s
199 5.143936 7 C dxy 213 -4.849472 8 O s
126 -4.768975 5 C s 68 -4.455480 3 C s
170 4.438034 6 C dxy 40 3.858243 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835757D+00
MO Center= -8.1D-01, -1.4D+00, 5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.447816 8 O s 186 6.485701 7 C py
39 -5.317717 2 C s 10 -5.235300 1 O s
215 4.709778 8 O py 180 -4.366159 7 C s
201 -4.273094 7 C dyy 40 -4.201055 2 C px
185 3.924435 7 C px 72 3.623273 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946319D+00
MO Center= -1.5D+00, 8.6D-02, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.374265 6 C s 101 6.277738 4 C s
188 6.094389 7 C s 189 4.498415 7 C px
68 3.307129 3 C s 54 -3.024427 2 C dxy
44 -2.760851 2 C px 201 -2.734806 7 C dyy
130 -2.646858 5 C s 213 2.626766 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973836D+00
MO Center= 1.1D+00, 7.1D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.256012 5 C pz 67 -1.077046 3 C pz
121 -0.933294 5 C pz 63 0.795093 3 C pz
113 -0.557171 4 C dxz 154 0.416752 6 C pz
57 0.404272 2 C dyz 173 -0.369844 6 C dyz
200 -0.362146 7 C dxz 129 -0.351812 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990484D+00
MO Center= 1.1D+00, 7.7D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.347905 4 C pz 92 -0.992792 4 C pz
154 -0.920955 6 C pz 144 -0.709119 5 C dyz
150 0.680388 6 C pz 84 -0.547681 3 C dxz
38 -0.468798 2 C pz 100 -0.354465 4 C pz
34 0.336491 2 C pz 125 0.320050 5 C pz
Vector 183 Occ=0.000000D+00 E= 2.991562D+00
MO Center= 1.3D+00, 9.6D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.046351 5 C s 254 3.254679 11 H s
264 3.037205 12 H s 213 -2.863087 8 O s
101 2.789288 4 C s 184 2.769677 7 C s
244 2.533921 10 H s 40 -2.371956 2 C px
10 -2.302177 1 O s 274 1.933767 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013919D+00
MO Center= 5.7D-02, 1.6D-03, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.259495 2 C pz 154 -0.976674 6 C pz
34 -0.895178 2 C pz 150 0.728164 6 C pz
67 -0.533457 3 C pz 200 0.446791 7 C dxz
84 0.439947 3 C dxz 183 0.418964 7 C pz
86 0.407140 3 C dyz 63 0.389881 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066589D+00
MO Center= -1.2D-01, -4.3D-01, -8.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.478669 7 C pz 179 -1.011831 7 C pz
231 -0.653698 8 O dyz 67 -0.647478 3 C pz
187 -0.644413 7 C pz 57 0.639731 2 C dyz
200 -0.597437 7 C dxz 38 -0.587523 2 C pz
125 -0.487065 5 C pz 42 0.475618 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135835D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.932898 2 C s 186 -3.903555 7 C py
264 3.721021 12 H s 184 -3.477981 7 C s
244 -3.317315 10 H s 127 -3.115420 5 C px
130 2.896795 5 C s 274 2.881569 13 H s
254 -2.833696 11 H s 40 2.631563 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163813D+00
MO Center= 2.6D-01, 2.3D-01, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.714685 2 C s 159 -6.761970 6 C s
189 4.301714 7 C px 160 3.574708 6 C px
155 2.906454 6 C s 190 -2.606870 7 C py
101 -2.272725 4 C s 186 -1.971859 7 C py
45 -1.887598 2 C py 274 1.851583 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201254D+00
MO Center= 1.1D+00, 5.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.900804 6 C s 68 5.667629 3 C s
70 -3.824242 3 C py 244 3.785481 10 H s
274 3.701206 13 H s 157 3.604042 6 C py
39 -3.134341 2 C s 127 2.928445 5 C px
126 -2.901343 5 C s 254 -2.718374 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254024D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.829597 5 C dyz 51 0.787349 2 C dyz
78 -0.686795 3 C dxz 107 0.675502 4 C dxz
165 -0.623964 6 C dxz 194 0.618527 7 C dxz
57 -0.518364 2 C dyz 80 -0.516989 3 C dyz
144 -0.468899 5 C dyz 109 -0.459744 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266728D+00
MO Center= 6.5D-01, 3.6D-01, -7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760520 5 C dxz 183 0.722913 7 C pz
109 0.652298 4 C dyz 167 -0.615614 6 C dyz
49 -0.607979 2 C dxz 80 0.573474 3 C dyz
84 0.496747 3 C dxz 107 0.467894 4 C dxz
142 -0.468952 5 C dxz 179 -0.465069 7 C pz
Vector 191 Occ=0.000000D+00 E= 3.298143D+00
MO Center= 6.6D-01, 3.5D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928425 5 C pz 154 0.885537 6 C pz
38 0.872487 2 C pz 67 -0.876771 3 C pz
96 0.851499 4 C pz 115 -0.794107 4 C dyz
202 -0.760766 7 C dyz 173 0.743928 6 C dyz
55 0.707852 2 C dxz 142 0.708626 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328360D+00
MO Center= -4.2D-01, 5.2D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.997075 1 O s 43 5.562926 2 C s
159 -4.845806 6 C s 213 4.103412 8 O s
14 -3.023713 1 O s 68 -2.560166 3 C s
189 1.917693 7 C px 27 -1.757716 1 O dyy
45 -1.729428 2 C py 29 -1.646483 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.407997D+00
MO Center= 4.8D-01, 2.5D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.434278 4 C s 10 2.379497 1 O s
159 -2.372155 6 C s 43 1.981020 2 C s
155 -1.660288 6 C s 184 -1.527671 7 C s
101 1.504266 4 C s 213 1.476560 8 O s
72 1.224021 3 C s 132 -1.115683 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424815D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.769209 8 O s 10 4.596022 1 O s
43 4.284943 2 C s 126 3.654356 5 C s
159 -2.540760 6 C s 157 -2.229051 6 C py
14 -2.181375 1 O s 186 2.128193 7 C py
39 -1.906422 2 C s 189 1.879958 7 C px
Vector 195 Occ=0.000000D+00 E= 3.479151D+00
MO Center= 7.0D-01, 2.2D-01, -8.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.985634 2 C s 68 -4.881778 3 C s
184 3.631570 7 C s 70 2.445890 3 C py
213 2.447346 8 O s 160 2.223022 6 C px
101 -2.131252 4 C s 97 2.010490 4 C s
131 -1.829209 5 C px 186 1.766146 7 C py
Vector 196 Occ=0.000000D+00 E= 3.482287D+00
MO Center= 8.1D-01, 4.9D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.926078 6 C dyz 78 -0.800921 3 C dxz
113 -0.734907 4 C dxz 136 -0.735743 5 C dxz
142 0.713495 5 C dxz 80 0.629487 3 C dyz
107 0.594768 4 C dxz 173 -0.594120 6 C dyz
86 -0.516764 3 C dyz 84 0.495578 3 C dxz
Vector 197 Occ=0.000000D+00 E= 3.489963D+00
MO Center= -1.4D-01, -5.6D-01, -6.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.901070 8 O s 155 11.411451 6 C s
39 9.560849 2 C s 68 -9.434383 3 C s
126 -8.909987 5 C s 188 -8.240584 7 C s
43 8.120719 2 C s 186 -7.180123 7 C py
184 -7.096309 7 C s 40 5.561861 2 C px
Vector 198 Occ=0.000000D+00 E= 3.491685D+00
MO Center= 7.1D-01, 5.7D-01, -8.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.913439 4 C dyz 109 0.883891 4 C dyz
138 -0.850631 5 C dyz 86 0.745543 3 C dyz
51 0.686939 2 C dyz 49 0.661283 2 C dxz
144 0.645742 5 C dyz 80 -0.558691 3 C dyz
136 0.503207 5 C dxz 194 0.497259 7 C dxz
Vector 199 Occ=0.000000D+00 E= 3.504131D+00
MO Center= 3.2D-01, 2.6D-01, -4.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.524345 1 O s 43 7.354554 2 C s
97 6.881202 4 C s 184 -6.537144 7 C s
68 -5.557614 3 C s 40 5.038105 2 C px
155 4.720289 6 C s 213 -4.736117 8 O s
159 -4.338249 6 C s 69 -3.569854 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535097D+00
MO Center= 3.4D-01, -1.5D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.957990 6 C dxz 196 -0.846130 7 C dyz
51 0.803502 2 C dyz 57 -0.798435 2 C dyz
171 -0.710718 6 C dxz 194 -0.615888 7 C dxz
202 0.613880 7 C dyz 187 -0.581063 7 C pz
80 -0.547425 3 C dyz 138 -0.520109 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562689D+00
MO Center= 6.5D-01, 6.5D-01, -7.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.419652 2 C s 213 -5.307635 8 O s
186 -4.566809 7 C py 40 4.507739 2 C px
43 4.230804 2 C s 184 -4.248915 7 C s
126 -4.148424 5 C s 10 3.819229 1 O s
70 3.369048 3 C py 68 -2.921807 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566950D+00
MO Center= 4.9D-01, 4.0D-01, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.701844 4 C s 39 5.333690 2 C s
97 4.590747 4 C s 126 -4.556010 5 C s
10 3.898344 1 O s 159 3.331940 6 C s
43 2.845937 2 C s 155 -2.568085 6 C s
14 -2.447144 1 O s 213 -2.348222 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575677D+00
MO Center= 2.5D-01, 6.5D-02, -4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.858839 2 C dxz 194 -0.856588 7 C dxz
107 0.828780 4 C dxz 200 0.807208 7 C dxz
49 0.792672 2 C dxz 196 0.764402 7 C dyz
165 0.682370 6 C dxz 42 0.528009 2 C pz
84 0.529606 3 C dxz 68 -0.519433 3 C s
Vector 204 Occ=0.000000D+00 E= 3.576105D+00
MO Center= 5.9D-01, 8.1D-01, -7.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.187627 3 C s 103 4.310122 4 C py
130 3.946573 5 C s 39 -3.312892 2 C s
70 -3.323941 3 C py 159 3.217852 6 C s
101 -3.134648 4 C s 184 -3.066982 7 C s
99 3.009333 4 C py 41 -2.870331 2 C py
Vector 205 Occ=0.000000D+00 E= 3.590157D+00
MO Center= 1.1D+00, -8.2D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.589214 2 C s 155 -5.606442 6 C s
159 -5.483839 6 C s 160 4.486740 6 C px
130 4.388157 5 C s 72 -4.098331 3 C s
126 3.925070 5 C s 131 -3.758962 5 C px
213 3.679788 8 O s 157 -3.645544 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675731D+00
MO Center= 4.9D-01, 2.9D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.617610 3 C s 213 -4.436148 8 O s
186 -4.227626 7 C py 68 -4.022986 3 C s
40 3.992400 2 C px 188 -3.639504 7 C s
132 -3.442393 5 C py 39 3.293190 2 C s
126 -2.840831 5 C s 102 2.809944 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682716D+00
MO Center= 6.4D-01, 1.6D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.514809 6 C s 43 -5.018489 2 C s
40 -2.976690 2 C px 130 -2.853852 5 C s
45 2.586222 2 C py 101 -2.538374 4 C s
127 2.313918 5 C px 189 -2.036432 7 C px
73 1.915060 3 C px 44 -1.853887 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710516D+00
MO Center= 2.1D-01, 3.4D-01, -3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.326042 7 C dyz 196 1.252890 7 C dyz
107 -0.951671 4 C dxz 113 0.949758 4 C dxz
57 -0.687312 2 C dyz 51 0.597834 2 C dyz
71 0.559344 3 C pz 100 -0.552787 4 C pz
115 0.527540 4 C dyz 78 -0.499310 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724830D+00
MO Center= 6.5D-01, -9.6D-02, -7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.308124 7 C dxz 194 1.199385 7 C dxz
171 -0.792145 6 C dxz 138 -0.777843 5 C dyz
115 0.726947 4 C dyz 109 -0.716155 4 C dyz
144 0.676403 5 C dyz 158 0.677949 6 C pz
165 0.663956 6 C dxz 86 -0.619523 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740153D+00
MO Center= 8.1D-01, 3.6D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.188484 2 C dxz 49 -0.985924 2 C dxz
142 -0.973378 5 C dxz 173 -0.943340 6 C dyz
167 0.849860 6 C dyz 136 0.844409 5 C dxz
129 0.836914 5 C pz 115 0.699619 4 C dyz
109 -0.650329 4 C dyz 84 -0.612007 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746015D+00
MO Center= -2.7D-01, -1.8D-01, 3.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.721493 7 C s 97 8.126276 4 C s
126 -5.854945 5 C s 101 -5.803706 4 C s
155 5.756805 6 C s 68 -5.109198 3 C s
274 4.462028 13 H s 72 4.389383 3 C s
130 -4.407555 5 C s 159 4.211530 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757768D+00
MO Center= 5.6D-01, 2.2D-01, -6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.231260 2 C s 68 -3.645378 3 C s
97 3.453246 4 C s 184 -2.923616 7 C s
186 -2.407345 7 C py 264 -2.199475 12 H s
72 1.932578 3 C s 244 -1.938582 10 H s
10 -1.755668 1 O s 159 1.695629 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761983D+00
MO Center= 4.4D-01, 4.4D-01, -5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.960343 6 C dxz 165 0.909569 6 C dxz
57 -0.901799 2 C dyz 84 -0.894905 3 C dxz
51 0.882172 2 C dyz 78 0.871993 3 C dxz
138 0.844712 5 C dyz 144 -0.842115 5 C dyz
80 0.648513 3 C dyz 86 -0.624415 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807543D+00
MO Center= 4.6D-01, 4.8D-01, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.055997 5 C s 97 14.807845 4 C s
155 10.257922 6 C s 68 -8.721239 3 C s
184 -6.508162 7 C s 99 -6.283757 4 C py
127 6.181404 5 C px 39 5.735733 2 C s
157 4.551606 6 C py 69 -4.311968 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863976D+00
MO Center= 5.8D-01, -9.1D-02, -7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.310033 6 C s 184 -6.144622 7 C s
185 -4.230978 7 C px 39 3.654042 2 C s
254 3.409752 11 H s 130 -3.221440 5 C s
156 -3.020487 6 C px 244 -2.944784 10 H s
114 -2.739691 4 C dyy 43 -2.461269 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867822D+00
MO Center= 5.6D-01, 3.0D-01, -6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.743621 2 C dxz 202 -1.686811 7 C dyz
142 1.657888 5 C dxz 115 -1.458543 4 C dyz
86 1.449038 3 C dyz 173 1.447384 6 C dyz
71 -1.036477 3 C pz 129 -1.038241 5 C pz
100 0.991437 4 C pz 158 0.980648 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884012D+00
MO Center= 7.6D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.173664 3 C s 39 -5.237213 2 C s
97 -4.720829 4 C s 130 4.406863 5 C s
188 -4.094452 7 C s 122 -3.331493 5 C s
98 3.276223 4 C px 156 3.019801 6 C px
41 -2.929975 2 C py 143 -2.638834 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898546D+00
MO Center= -1.6D-01, 6.3D-01, -6.2D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.272871 5 C dyz 113 -1.069414 4 C dxz
171 1.043108 6 C dxz 84 -0.955788 3 C dxz
200 0.891822 7 C dxz 138 -0.840321 5 C dyz
57 -0.715299 2 C dyz 107 0.702656 4 C dxz
239 0.680069 9 H pz 78 0.664288 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913923D+00
MO Center= 2.6D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.454923 2 C s 68 -10.308668 3 C s
126 -8.754394 5 C s 97 8.527795 4 C s
155 8.556086 6 C s 184 -8.373680 7 C s
70 5.574836 3 C py 40 5.446074 2 C px
127 4.775993 5 C px 264 -4.422620 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925100D+00
MO Center= 4.3D-01, 2.9D-01, -5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.164364 7 C s 39 4.926302 2 C s
186 -4.350573 7 C py 72 -4.141230 3 C s
132 3.770331 5 C py 160 3.751999 6 C px
54 -3.373416 2 C dxy 112 -3.195779 4 C dxy
102 -2.992555 4 C px 40 2.846065 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968455D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685653 2 C dyz 239 0.989081 9 H pz
200 -0.911373 7 C dxz 51 -0.895094 2 C dyz
144 -0.781852 5 C dyz 84 0.764079 3 C dxz
171 -0.660801 6 C dxz 202 0.644056 7 C dyz
86 0.636549 3 C dyz 242 -0.574319 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026634D+00
MO Center= 6.0D-01, 3.4D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.511828 7 C s 39 16.907637 2 C s
68 -13.137415 3 C s 97 13.056106 4 C s
155 12.934308 6 C s 126 -11.959286 5 C s
112 8.459869 4 C dxy 186 -7.615274 7 C py
40 7.497661 2 C px 170 -6.969211 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059438D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.296241 7 C s 72 4.951828 3 C s
132 -4.317457 5 C py 159 -4.269333 6 C s
54 -3.824528 2 C dxy 102 3.428891 4 C px
141 -3.292169 5 C dxy 43 3.026823 2 C s
128 2.691163 5 C py 185 2.700855 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097179D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.676231 10 H pz 269 0.615353 12 H pz
259 0.598512 11 H pz 252 -0.554676 10 H pz
80 -0.477132 3 C dyz 272 -0.470473 12 H pz
86 0.448054 3 C dyz 262 -0.450148 11 H pz
136 -0.427272 5 C dxz 109 -0.397800 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138425D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.816715 10 H pz 252 -0.729137 10 H pz
269 -0.709797 12 H pz 142 -0.695822 5 C dxz
136 0.682665 5 C dxz 272 0.626914 12 H pz
86 0.612942 3 C dyz 80 -0.577375 3 C dyz
78 0.430032 3 C dxz 84 -0.408474 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163377D+00
MO Center= 1.5D+00, 9.7D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857473 11 H pz 115 0.809765 4 C dyz
262 -0.796202 11 H pz 109 -0.717540 4 C dyz
279 -0.641054 13 H pz 167 -0.577596 6 C dyz
173 0.579004 6 C dyz 282 0.570424 13 H pz
86 -0.395207 3 C dyz 113 0.366352 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182000D+00
MO Center= -6.3D-01, 4.9D-01, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.480528 2 C s 68 6.532641 3 C s
130 6.150061 5 C s 155 -5.441254 6 C s
97 -4.972147 4 C s 126 4.778406 5 C s
39 -4.031363 2 C s 188 -3.676529 7 C s
101 -3.541712 4 C s 159 -3.149306 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189628D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.827005 13 H pz 282 -0.758936 13 H pz
142 -0.666599 5 C dxz 269 -0.648039 12 H pz
272 0.638643 12 H pz 173 -0.590388 6 C dyz
158 0.536167 6 C pz 129 -0.520161 5 C pz
167 0.505068 6 C dyz 136 0.478922 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211877D+00
MO Center= 1.8D-01, 1.8D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.063393 2 C s 126 -11.589778 5 C s
68 -10.665723 3 C s 155 10.361561 6 C s
184 -9.304225 7 C s 97 9.190341 4 C s
159 -5.270494 6 C s 70 4.498872 3 C py
40 4.185291 2 C px 43 4.133751 2 C s
Vector 230 Occ=0.000000D+00 E= 4.249994D+00
MO Center= 3.1D-01, 7.8D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.916761 4 C s 184 -5.162927 7 C s
254 5.064407 11 H s 68 -5.014858 3 C s
93 -4.173962 4 C s 112 -3.903163 4 C dxy
114 -3.840923 4 C dyy 39 3.567772 2 C s
43 3.472241 2 C s 101 -3.129925 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266286D+00
MO Center= 7.1D-01, 4.5D-01, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.682152 4 C s 126 -3.669577 5 C s
264 -3.628816 12 H s 140 3.353687 5 C dxx
254 2.878149 11 H s 114 -2.747249 4 C dyy
244 2.747309 10 H s 274 -2.607633 13 H s
122 2.512901 5 C s 83 2.241605 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286740D+00
MO Center= 6.5D-01, 4.9D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.871167 6 C s 126 8.636933 5 C s
184 7.489174 7 C s 39 -5.428547 2 C s
97 -5.226538 4 C s 274 -5.193233 13 H s
188 4.973410 7 C s 140 -4.575008 5 C dxx
151 4.400380 6 C s 264 4.418420 12 H s
Vector 233 Occ=0.000000D+00 E= 4.325964D+00
MO Center= 3.4D-01, 1.8D-01, -4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.252862 4 C s 68 4.857575 3 C s
184 3.884981 7 C s 170 3.725670 6 C dxy
159 -3.458671 6 C s 101 3.049857 4 C s
126 2.920449 5 C s 39 -2.853055 2 C s
155 -2.839205 6 C s 199 2.572292 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373942D+00
MO Center= 9.0D-01, 7.1D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.082539 4 C s 68 -7.118248 3 C s
43 5.281401 2 C s 101 -5.110117 4 C s
64 4.176595 3 C s 93 -4.029605 4 C s
126 -4.042911 5 C s 155 3.982439 6 C s
184 -3.938094 7 C s 82 3.464977 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406962D+00
MO Center= -2.3D-01, 6.3D-01, 2.1D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.323468 3 C s 126 7.774348 5 C s
39 -5.667370 2 C s 155 -5.535461 6 C s
97 -5.114866 4 C s 130 -3.552442 5 C s
93 3.093755 4 C s 41 -3.027203 2 C py
122 -2.800399 5 C s 70 -2.463694 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426576D+00
MO Center= 1.6D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.330941 4 C s 128 -4.588576 5 C py
126 -4.274559 5 C s 72 -4.052597 3 C s
99 -4.056127 4 C py 143 3.015376 5 C dyy
93 -2.708773 4 C s 111 -2.711617 4 C dxx
102 -2.603127 4 C px 132 2.543012 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433552D+00
MO Center= -8.0D-01, 1.1D+00, 5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.580638 3 C s 101 -4.474759 4 C s
39 -3.422544 2 C s 40 -3.309247 2 C px
69 2.948758 3 C px 10 -2.712525 1 O s
43 2.538508 2 C s 98 2.541458 4 C px
170 -2.478728 6 C dxy 184 2.262688 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508904D+00
MO Center= 4.7D-01, 4.2D-01, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.477139 2 C s 159 -7.306882 6 C s
155 5.984370 6 C s 188 -5.700223 7 C s
39 -5.353510 2 C s 126 -5.004453 5 C s
130 5.010811 5 C s 128 4.466655 5 C py
41 -4.442013 2 C py 170 -4.395846 6 C dxy
Vector 239 Occ=0.000000D+00 E= 4.535478D+00
MO Center= 7.6D-01, 7.3D-02, -8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.538871 3 C s 41 -4.629301 2 C py
130 -4.625047 5 C s 128 4.416549 5 C py
274 4.223376 13 H s 83 4.162822 3 C dxy
185 4.134366 7 C px 98 -4.081306 4 C px
69 -3.779155 3 C px 73 3.787525 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580534D+00
MO Center= 4.7D-01, 7.7D-02, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.043275 11 H s 112 -5.215170 4 C dxy
114 -5.154095 4 C dyy 264 -4.285857 12 H s
140 4.181878 5 C dxx 244 -4.023638 10 H s
184 -3.981945 7 C s 83 -3.815429 3 C dxy
85 3.300489 3 C dyy 159 -3.122587 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730253D+00
MO Center= 3.2D-01, 2.4D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.535509 7 C s 39 7.466019 2 C s
56 -7.090951 2 C dyy 93 -6.193571 4 C s
122 6.222339 5 C s 199 -6.036401 7 C dxy
64 5.845216 3 C s 151 -5.563844 6 C s
126 -5.482744 5 C s 68 -5.417824 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839244D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.895287 4 C s 126 2.654219 5 C s
244 2.600389 10 H s 159 2.473873 6 C s
264 -2.364895 12 H s 83 2.152249 3 C dxy
188 -2.159305 7 C s 68 -2.041509 3 C s
160 -2.004320 6 C px 189 -1.924001 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881899D+00
MO Center= 4.1D-01, 7.9D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.639973 3 C s 188 -4.732483 7 C s
155 -4.470576 6 C s 43 4.334482 2 C s
130 4.112079 5 C s 170 3.695221 6 C dxy
83 -3.309791 3 C dxy 40 -2.492111 2 C px
101 -2.481539 4 C s 274 2.224673 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068994D+00
MO Center= 9.2D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.960824 6 C dxy 39 -2.195878 2 C s
274 1.993422 13 H s 264 -1.955092 12 H s
35 1.743319 2 C s 199 1.734070 7 C dxy
130 -1.689367 5 C s 254 -1.684454 11 H s
101 -1.624969 4 C s 85 -1.562191 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187583D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517183 1 O pz 5 -1.221465 1 O pz
13 -1.071380 1 O pz 46 -0.771637 2 C pz
17 0.548391 1 O pz 212 0.386848 8 O pz
75 0.374614 3 C pz 191 0.339311 7 C pz
208 -0.325954 8 O pz 42 0.304612 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231100D+00
MO Center= 4.9D-01, 5.6D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.589613 2 C s 159 -4.992594 6 C s
189 2.071146 7 C px 37 -1.926405 2 C py
54 -1.841993 2 C dxy 66 -1.632556 3 C py
190 -1.401302 7 C py 131 -1.355722 5 C px
199 1.295941 7 C dxy 74 1.236648 3 C py
Vector 247 Occ=0.000000D+00 E= 5.256376D+00
MO Center= 9.8D-01, 9.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.151570 5 C s 73 -1.670745 3 C px
161 -1.651370 6 C py 131 -1.467482 5 C px
65 1.453804 3 C px 83 -1.403052 3 C dxy
94 1.383829 4 C px 74 1.281146 3 C py
112 -1.284541 4 C dxy 64 1.200290 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314651D+00
MO Center= -8.5D-01, -1.9D+00, 5.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541912 8 O pz 191 -1.344201 7 C pz
208 -1.231584 8 O pz 46 1.081740 2 C pz
216 -1.059701 8 O pz 220 0.708266 8 O pz
162 0.689771 6 C pz 75 -0.549275 3 C pz
9 -0.430384 1 O pz 187 0.414134 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363790D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.147412 2 C s 114 -3.854036 4 C dyy
159 -3.648587 6 C s 140 3.319022 5 C dxx
254 2.939445 11 H s 83 -2.600316 3 C dxy
85 2.494590 3 C dyy 170 2.501385 6 C dxy
264 -2.324470 12 H s 93 -2.250457 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383447D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.020369 5 C dxx 112 3.817590 4 C dxy
264 3.262052 12 H s 254 -2.952427 11 H s
172 2.847240 6 C dyy 43 2.512420 2 C s
159 -2.445630 6 C s 122 -2.134153 5 C s
141 -2.055749 5 C dxy 114 2.038654 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641344D+00
MO Center= -5.0D-01, -1.5D+00, 2.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.872000 7 C s 43 4.086593 2 C s
185 -3.923027 7 C px 189 3.733045 7 C px
159 -3.670533 6 C s 41 3.582123 2 C py
160 3.478418 6 C px 72 -3.385606 3 C s
156 -3.288522 6 C px 155 2.369791 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904678D+00
MO Center= -1.9D+00, 3.1D-01, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.914794 7 C s 186 3.122663 7 C py
40 -2.983302 2 C px 155 -2.760087 6 C s
68 2.688319 3 C s 188 -2.651359 7 C s
39 -2.461639 2 C s 83 -2.390146 3 C dxy
43 2.340861 2 C s 69 2.107864 3 C px
Vector 253 Occ=0.000000D+00 E= 6.271113D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.106576 3 C dxy 72 2.031493 3 C s
188 -1.969392 7 C s 56 -1.862757 2 C dyy
68 -1.860142 3 C s 159 1.826934 6 C s
101 -1.621682 4 C s 7 -1.439071 1 O px
97 1.394580 4 C s 8 1.367632 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535233D+00
MO Center= -7.7D-01, -1.5D+00, 5.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.618854 3 C s 199 -4.518526 7 C dxy
39 4.276582 2 C s 101 4.014531 4 C s
155 3.902002 6 C s 43 -3.712127 2 C s
184 -3.341322 7 C s 40 3.306506 2 C px
170 -2.991484 6 C dxy 126 -2.851409 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037693D+00
MO Center= -1.4D+00, -1.1D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.321932 8 O dxz 22 1.269746 1 O dyz
28 -0.753187 1 O dyz 225 -0.676600 8 O dyz
229 -0.674678 8 O dxz 231 0.340961 8 O dyz
200 0.298274 7 C dxz 242 0.178580 9 H pz
171 0.162832 6 C dxz 13 -0.136720 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069542D+00
MO Center= -1.6D+00, -7.0D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.474634 1 O dyz 223 -0.977681 8 O dxz
28 -0.910963 1 O dyz 225 0.759364 8 O dyz
57 0.562460 2 C dyz 229 0.520090 8 O dxz
20 0.409973 1 O dxz 231 -0.410256 8 O dyz
200 -0.395612 7 C dxz 84 0.302243 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094242D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.852059 1 O dxz 26 -1.186253 1 O dxz
55 -0.567822 2 C dxz 223 0.460291 8 O dxz
22 -0.376231 1 O dyz 225 0.314246 8 O dyz
229 -0.255770 8 O dxz 28 0.249442 1 O dyz
13 -0.241690 1 O pz 86 -0.235039 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143601D+00
MO Center= -7.6D-01, -2.1D+00, 5.0D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.338689 7 C dxy 170 1.883510 6 C dxy
130 1.460993 5 C s 56 1.437099 2 C dyy
68 -1.193576 3 C s 126 -1.170307 5 C s
83 -1.145047 3 C dxy 198 -1.083539 7 C dxx
112 -1.035077 4 C dxy 226 0.947678 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295818D+00
MO Center= -8.7D-01, -1.9D+00, 5.9D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.690432 8 O dyz 231 -1.222241 8 O dyz
223 0.934819 8 O dxz 202 -0.850930 7 C dyz
229 -0.674923 8 O dxz 55 0.550388 2 C dxz
20 -0.539106 1 O dxz 200 -0.495533 7 C dxz
216 -0.476438 8 O pz 26 0.432185 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398421D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.180450 1 O s 184 -1.735748 7 C s
54 1.643564 2 C dxy 12 1.585881 1 O py
188 1.495915 7 C s 234 -1.368721 9 H s
19 -1.348003 1 O dxy 39 -1.331304 2 C s
101 -1.303182 4 C s 25 1.194071 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507885D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.602070 1 O s 40 2.156608 2 C px
35 -2.053050 2 C s 68 -1.955683 3 C s
11 1.805090 1 O px 53 -1.784903 2 C dxx
244 -1.557386 10 H s 130 1.501439 5 C s
85 1.435710 3 C dyy 64 1.395814 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571303D+00
MO Center= -1.2D+00, -1.3D+00, 9.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.561771 6 C s 54 2.492866 2 C dxy
201 1.561135 7 C dyy 43 -1.373779 2 C s
101 -1.319209 4 C s 155 -1.220683 6 C s
198 -1.215200 7 C dxx 39 1.135856 2 C s
25 1.129112 1 O dxy 19 -1.111715 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634951D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.668680 8 O s 184 3.812847 7 C s
155 -3.425336 6 C s 39 -3.233277 2 C s
10 -3.105691 1 O s 186 3.102125 7 C py
43 -2.473478 2 C s 101 2.429363 4 C s
126 2.153662 5 C s 234 2.045931 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721546D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.846177 8 O s 68 6.112418 3 C s
155 -5.725879 6 C s 39 -5.598329 2 C s
184 4.869090 7 C s 40 -4.584824 2 C px
186 4.310795 7 C py 130 -3.996518 5 C s
10 -3.872853 1 O s 188 3.715911 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777763D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.825081 4 C s 64 3.604867 3 C s
122 3.537629 5 C s 39 2.830949 2 C s
97 2.735041 4 C s 151 2.481239 6 C s
126 2.239925 5 C s 155 2.074886 6 C s
101 1.971035 4 C s 35 1.853584 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883133D+00
MO Center= 4.7D-01, 3.6D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.945460 3 C s 39 3.863114 2 C s
151 -3.478063 6 C s 122 -3.294528 5 C s
35 3.231235 2 C s 126 -2.847154 5 C s
68 2.103674 3 C s 155 -1.914874 6 C s
81 -1.706561 3 C dzz 76 -1.692192 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932121D+00
MO Center= 2.8D-01, -2.0D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.660960 7 C s 93 -3.221692 4 C s
39 3.068755 2 C s 184 2.869795 7 C s
151 2.801257 6 C s 35 2.680985 2 C s
155 2.588105 6 C s 101 2.385933 4 C s
188 2.306756 7 C s 195 -2.087760 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090097D+00
MO Center= 5.7D-01, 1.5D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.074873 7 C s 188 -5.456999 7 C s
97 5.143060 4 C s 101 -4.582623 4 C s
39 -3.644272 2 C s 180 3.459395 7 C s
93 3.275802 4 C s 43 3.197096 2 C s
155 -3.109763 6 C s 130 3.029429 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134026D+00
MO Center= 4.9D-01, 3.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.156489 6 C s 43 -6.018689 2 C s
68 -5.929516 3 C s 39 5.667866 2 C s
130 -5.684474 5 C s 155 -4.766285 6 C s
126 4.458272 5 C s 72 3.679099 3 C s
64 -2.876177 3 C s 45 2.840190 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231450D+00
MO Center= 6.8D-01, 3.3D-01, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.850967 4 C s 126 -6.818825 5 C s
68 -6.764729 3 C s 184 -6.727671 7 C s
155 6.455753 6 C s 39 6.359945 2 C s
130 3.095403 5 C s 101 -2.858286 4 C s
188 -2.779283 7 C s 43 2.606368 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791319D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.814252 1 O s 10 5.400358 1 O s
43 3.878203 2 C s 209 3.682112 8 O s
159 -3.043354 6 C s 213 3.049656 8 O s
18 -2.917915 1 O dxx 23 -2.926461 1 O dzz
21 -2.908228 1 O dyy 14 -2.803804 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808517D+01
MO Center= -1.1D+00, -1.6D+00, 7.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.601287 8 O s 209 6.487463 8 O s
39 -4.927421 2 C s 10 -4.445953 1 O s
184 4.292884 7 C s 155 -3.996424 6 C s
68 3.673903 3 C s 6 -3.445240 1 O s
186 3.414992 7 C py 126 3.078850 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478981D+01
MO Center= 7.7D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.160530 2 C s 151 2.987768 6 C s
155 2.969405 6 C s 93 2.925243 4 C s
64 2.681502 3 C s 122 2.682544 5 C s
97 2.659146 4 C s 68 2.534562 3 C s
126 2.529418 5 C s 184 2.377363 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594809D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.576201 4 C s 155 -5.076457 6 C s
151 -4.217024 6 C s 93 3.823302 4 C s
101 -3.729291 4 C s 188 -3.441817 7 C s
147 3.128225 6 C s 89 -2.949937 4 C s
159 2.813015 6 C s 64 2.236145 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599936D+01
MO Center= 2.1D-01, 7.8D-01, -3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.498659 6 C s 68 6.135789 3 C s
184 -5.594780 7 C s 155 4.543375 6 C s
64 4.367263 3 C s 72 -4.087779 3 C s
101 4.063431 4 C s 60 -3.446818 3 C s
126 -3.336699 5 C s 97 -3.316755 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603568D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.350803 5 C s 43 5.846894 2 C s
130 5.628057 5 C s 184 5.458122 7 C s
122 -4.394358 5 C s 188 -4.164177 7 C s
180 3.663398 7 C s 118 3.445285 5 C s
39 -3.097320 2 C s 176 -2.911626 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613829D+01
MO Center= -1.1D-01, 2.8D-01, -9.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.969397 2 C s 130 -6.044942 5 C s
188 5.405883 7 C s 43 -5.350275 2 C s
35 4.419953 2 C s 31 -3.603458 2 C s
155 -3.303091 6 C s 101 3.085407 4 C s
53 -2.868100 2 C dxx 97 -2.853523 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666188D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.167191 2 C s 184 -4.904837 7 C s
68 -4.303175 3 C s 64 -3.172006 3 C s
35 3.132546 2 C s 155 2.937323 6 C s
180 -2.823951 7 C s 151 2.775196 6 C s
97 2.734600 4 C s 122 -2.729356 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725283D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.475404 8 O s 209 3.864773 8 O s
6 3.593348 1 O s 10 3.523076 1 O s
205 -3.252821 8 O s 43 3.203110 2 C s
2 -2.863589 1 O s 159 -2.627473 6 C s
14 -2.307383 1 O s 188 2.156128 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813083D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.279873 8 O s 10 6.240109 1 O s
39 5.604812 2 C s 184 -4.346795 7 C s
43 4.080120 2 C s 68 -4.075534 3 C s
155 4.074274 6 C s 6 3.856965 1 O s
186 -3.385117 7 C py 40 3.351338 2 C px
center of mass
--------------
x = -0.06309733 y = -0.07761202 z = -0.03078648
moments of inertia (a.u.)
------------------
603.024383010748 -101.008078532944 63.794879991853
-101.008078532944 728.652822200194 9.456954923018
63.794879991853 9.456954923018 1320.418413928753
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304863 0.283799 0.283799 -0.262736
1 0 1 0 2.098665 1.027184 1.027184 0.044298
1 0 0 1 0.007793 1.029957 1.029957 -2.052121
2 2 0 0 -42.725822 -222.147735 -222.147735 401.569648
2 1 1 0 -7.550765 -26.923470 -26.923470 46.296175
2 1 0 1 0.244098 17.825573 17.825573 -35.407048
2 0 2 0 -48.026370 -188.373971 -188.373971 328.721573
2 0 1 1 0.598333 2.490858 2.490858 -4.383383
2 0 0 2 -39.977625 -21.587690 -21.587690 3.197755
Line search:
step= 1.00 grad=-3.0D-07 hess= 1.1D-07 energy= -382.252768 mode=accept
new step= 1.00 predicted energy= -382.252768
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.20717816 0.24362357 0.17486829
2 C 6.0000 -0.82013237 0.27729330 0.05264992
3 C 6.0000 -0.14355472 1.47920708 -0.00802331
4 C 6.0000 1.25525061 1.53704668 -0.13109143
5 C 6.0000 1.94877014 0.33058654 -0.19106922
6 C 6.0000 1.27867040 -0.88658974 -0.13176016
7 C 6.0000 -0.14710972 -1.00666558 -0.00556314
8 O 8.0000 -0.76463895 -2.11010446 0.05052051
9 H 1.0000 -2.50796462 1.15591706 0.20044164
10 H 1.0000 -0.71616457 2.40494714 0.04132733
11 H 1.0000 1.76610069 2.48996974 -0.17644216
12 H 1.0000 3.03064433 0.33733053 -0.28578538
13 H 1.0000 1.83152114 -1.81814573 -0.17944342
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.1205200744
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2627358639 0.0442977541 -2.0521207161
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11909E-06
Largest S eigenvalue : 6.77875E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 341.4
Time prior to 1st pass: 341.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527682414 -7.19D+02 1.46D-05 1.11D-07 343.0
d= 0,ls=0.0,diis 2 -382.2527682052 3.62D-08 3.36D-05 5.05D-07 344.6
d= 0,ls=0.0,diis 3 -382.2527680060 1.99D-07 2.45D-05 2.62D-06 346.3
d= 0,ls=0.0,diis 4 -382.2527682506 -2.45D-07 9.70D-07 1.32D-08 347.9
Total DFT energy = -382.252768250567
One electron energy = -1198.372020906369
Coulomb energy = 530.868339234501
Exchange-Corr. energy = -51.869606653127
Nuclear repulsion energy = 337.120520074428
Numeric. integr. density = 57.999997179995
Total iterative time = 6.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899666D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463273 1 O s
10 0.038676 1 O s 43 0.030295 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887392D+01
MO Center= -7.6D-01, -2.1D+00, 5.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045659 8 O s 39 -0.025808 2 C s
155 -0.025109 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005325D+01
MO Center= -8.2D-01, 2.8D-01, 5.3D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565172 2 C s 31 0.452669 2 C s
39 0.059312 2 C s 35 0.033844 2 C s
188 0.028788 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004254D+01
MO Center= -1.5D-01, -1.0D+00, -5.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565188 7 C s 176 0.452860 7 C s
184 0.050969 7 C s 180 0.034686 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001405D+01
MO Center= -1.4D-01, 1.5D+00, -8.1D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565037 3 C s 60 0.452624 3 C s
159 -0.045694 6 C s 68 0.042195 3 C s
64 0.038585 3 C s 155 0.027493 6 C s
101 0.026795 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000837D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564626 5 C s 118 0.452361 5 C s
126 0.046953 5 C s 130 -0.043945 5 C s
43 -0.042232 2 C s 122 0.036787 5 C s
188 0.030457 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000157D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564563 4 C s 89 0.452281 4 C s
97 0.044110 4 C s 93 0.037947 4 C s
188 -0.035166 7 C s 101 -0.033359 4 C s
Vector 8 Occ=2.000000D+00 E=-9.986996D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044436 6 C s 151 0.036802 6 C s
159 -0.025312 6 C s
Vector 9 Occ=2.000000D+00 E=-8.944574D-01
MO Center= -2.0D+00, 3.8D-01, 1.6D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508261 1 O s 10 0.350027 1 O s
2 -0.172165 1 O s 35 0.129442 2 C s
39 0.123482 2 C s 1 -0.111608 1 O s
233 0.093467 9 H s 40 0.069987 2 C px
68 -0.067675 3 C s 36 -0.066523 2 C px
Vector 10 Occ=2.000000D+00 E=-7.911034D-01
MO Center= -5.7D-01, -1.7D+00, 3.3D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459600 8 O s 213 0.358361 8 O s
180 0.208365 7 C s 184 0.168590 7 C s
205 -0.159284 8 O s 204 -0.103279 8 O s
176 -0.097314 7 C s 39 -0.092861 2 C s
211 0.090842 8 O py 151 0.084584 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677367D-01
MO Center= 6.9D-01, 6.0D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248565 4 C s 64 0.245095 3 C s
122 0.238542 5 C s 151 0.168882 6 C s
35 0.156967 2 C s 209 -0.107652 8 O s
97 0.097184 4 C s 213 -0.097493 8 O s
89 -0.093870 4 C s 60 -0.089928 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705648D-01
MO Center= 6.0D-01, 4.0D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268714 3 C s 122 -0.263519 5 C s
151 -0.238666 6 C s 35 0.210402 2 C s
155 -0.108760 6 C s 68 0.107579 3 C s
6 -0.101604 1 O s 60 -0.101992 3 C s
118 0.097211 5 C s 126 -0.095929 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433280D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272168 4 C s 35 -0.219072 2 C s
180 -0.219054 7 C s 151 -0.180173 6 C s
209 0.161366 8 O s 213 0.145282 8 O s
39 -0.110425 2 C s 155 -0.110028 6 C s
89 -0.100772 4 C s 182 -0.097017 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537036D-01
MO Center= -3.1D-01, 3.1D-01, 7.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210024 2 C s 151 0.194692 6 C s
64 0.188182 3 C s 68 0.157191 3 C s
35 -0.155175 2 C s 189 0.155058 7 C px
188 0.149276 7 C s 7 -0.138624 1 O px
159 -0.135483 6 C s 8 0.130046 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160029D-01
MO Center= 5.5D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226403 7 C s 93 0.201875 4 C s
122 -0.195292 5 C s 65 0.125106 3 C px
152 -0.124042 6 C px 37 -0.121814 2 C py
209 -0.121864 8 O s 213 -0.104641 8 O s
264 -0.104508 12 H s 35 -0.102950 2 C s
Vector 16 Occ=2.000000D+00 E=-3.715009D-01
MO Center= -2.3D-01, 4.8D-01, 5.3D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161016 1 O px 36 -0.150014 2 C px
151 0.146549 6 C s 8 -0.144746 1 O py
130 0.133155 5 C s 66 0.131993 3 C py
234 -0.124940 9 H s 11 0.118572 1 O px
95 0.115671 4 C py 274 0.112967 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204162D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157788 4 C px 123 0.149748 5 C px
180 0.138809 7 C s 65 -0.135021 3 C px
254 0.129345 11 H s 188 0.123045 7 C s
8 0.119125 1 O py 264 0.118541 12 H s
90 0.113173 4 C px 119 0.108064 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006396D-01
MO Center= 6.9D-03, 3.5D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160869 2 C py 66 -0.147030 3 C py
7 0.144479 1 O px 11 0.114872 1 O px
181 0.115110 7 C px 180 -0.113866 7 C s
93 0.112347 4 C s 33 0.111710 2 C py
244 -0.106725 10 H s 62 -0.104451 3 C py
Vector 19 Occ=2.000000D+00 E=-2.639233D-01
MO Center= 5.3D-01, 3.8D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.149014 6 C px 66 0.145439 3 C py
244 0.140681 10 H s 35 -0.131062 2 C s
95 -0.122678 4 C py 274 -0.115500 13 H s
130 0.112655 5 C s 243 0.110618 10 H s
36 -0.107717 2 C px 180 0.106708 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453911D-01
MO Center= -1.1D+00, 1.4D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267628 1 O pz 13 0.231383 1 O pz
38 0.197029 2 C pz 5 0.182920 1 O pz
183 0.130074 7 C pz 34 0.127241 2 C pz
67 0.110115 3 C pz 42 0.108068 2 C pz
179 0.083083 7 C pz 212 0.081785 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434092D-01
MO Center= 4.0D-01, 2.1D-01, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168374 1 O py 153 0.166196 6 C py
10 -0.163371 1 O s 124 -0.138250 5 C py
123 -0.124276 5 C px 159 0.123014 6 C s
6 -0.120442 1 O s 12 0.120431 1 O py
4 0.118399 1 O py 95 0.116738 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213577D-01
MO Center= -8.2D-01, -6.0D-01, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271350 4 C s 188 -0.267979 7 C s
43 0.250806 2 C s 211 -0.206627 8 O py
213 0.195298 8 O s 8 -0.178818 1 O py
209 0.150753 8 O s 215 -0.150111 8 O py
10 0.145637 1 O s 207 -0.145350 8 O py
Vector 23 Occ=2.000000D+00 E=-1.961023D-01
MO Center= 8.0D-01, -4.1D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152511 4 C px 181 0.148708 7 C px
123 0.145314 5 C px 65 0.140575 3 C px
152 -0.132356 6 C px 156 -0.123293 6 C px
264 0.120274 12 H s 7 0.117490 1 O px
211 -0.113914 8 O py 274 -0.112486 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813184D-01
MO Center= -6.7D-02, -4.4D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167542 7 C py 211 -0.166861 8 O py
37 -0.150478 2 C py 213 0.143401 8 O s
210 -0.134457 8 O px 124 0.132079 5 C py
153 -0.130324 6 C py 207 -0.119164 8 O py
215 -0.119276 8 O py 178 0.116518 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793673D-01
MO Center= -3.6D-01, -1.3D-01, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270106 1 O pz 13 0.244098 1 O pz
5 0.185421 1 O pz 125 -0.141843 5 C pz
183 -0.142529 7 C pz 154 -0.140046 6 C pz
212 -0.128500 8 O pz 96 -0.113761 4 C pz
216 -0.109047 8 O pz 158 -0.102909 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433735D-01
MO Center= 2.0D-01, -2.8D-01, -3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241956 8 O pz 216 0.214008 8 O pz
96 -0.184305 4 C pz 183 0.171104 7 C pz
208 0.166305 8 O pz 67 -0.144956 3 C pz
100 -0.138897 4 C pz 125 -0.127660 5 C pz
92 -0.121827 4 C pz 71 -0.114926 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.367920D-02
MO Center= 3.8D-01, 3.6D-01, -5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219425 3 C pz 71 0.197264 3 C pz
125 -0.193752 5 C pz 154 -0.185603 6 C pz
129 -0.173575 5 C pz 9 -0.164494 1 O pz
13 -0.159112 1 O pz 158 -0.156431 6 C pz
63 0.146388 3 C pz 38 0.140039 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.376920D-02
MO Center= -5.7D-01, -1.8D+00, 3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.997161 2 C s 159 -0.917746 6 C s
189 0.459676 7 C px 210 0.343760 8 O px
214 0.334447 8 O px 190 -0.279288 7 C py
160 0.256770 6 C px 72 -0.241656 3 C s
206 0.240529 8 O px 130 0.218683 5 C s
Vector 29 Occ=2.000000D+00 E=-6.395680D-03
MO Center= 8.3D-02, -3.8D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248627 8 O pz 216 0.237808 8 O pz
100 0.203586 4 C pz 42 -0.197298 2 C pz
96 0.192800 4 C pz 38 -0.177261 2 C pz
158 -0.174903 6 C pz 208 0.171406 8 O pz
154 -0.164565 6 C pz 162 -0.146232 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472281D-02
MO Center= -7.9D-01, 3.3D+00, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.853469 2 C s 246 -3.578281 10 H s
130 3.243703 5 C s 256 -2.438379 11 H s
159 -2.401826 6 C s 74 2.055396 3 C py
101 1.887367 4 C s 73 -1.603028 3 C px
72 1.455546 3 C s 188 -1.377535 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050294D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.005486 7 C s 159 5.517276 6 C s
130 4.362508 5 C s 160 -3.987180 6 C px
266 -3.850584 12 H s 189 -3.673700 7 C px
256 -3.673917 11 H s 72 3.055322 3 C s
43 -2.927068 2 C s 131 2.922342 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189226D-01
MO Center= 2.0D+00, 9.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.957437 7 C s 43 -7.630785 2 C s
256 5.870092 11 H s 101 5.759320 4 C s
102 -5.576640 4 C px 131 5.358423 5 C px
266 -5.371033 12 H s 130 -4.366132 5 C s
103 -4.205945 4 C py 72 -4.060845 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350545D-01
MO Center= 1.1D+00, -6.3D-02, -1.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.295779 2 C s 159 -10.387512 6 C s
130 9.833834 5 C s 276 -7.731037 13 H s
246 -7.215307 10 H s 161 -6.653504 6 C py
131 -6.127741 5 C px 44 6.002742 2 C px
45 -5.819543 2 C py 73 -5.531530 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493739D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.266788 5 C s 72 7.657784 3 C s
266 -7.031913 12 H s 256 6.979116 11 H s
43 -6.752066 2 C s 103 -6.536987 4 C py
131 6.563409 5 C px 246 -6.090986 10 H s
276 5.784666 13 H s 160 -3.990922 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572192D-01
MO Center= 2.6D-01, 5.3D-01, -4.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.313192 3 C pz 46 -0.759374 2 C pz
162 0.710644 6 C pz 133 -0.510535 5 C pz
104 -0.459172 4 C pz 42 -0.367631 2 C pz
158 0.253234 6 C pz 17 0.221109 1 O pz
38 -0.214411 2 C pz 71 0.201804 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.781919D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.998000 4 C pz 133 -1.579442 5 C pz
75 -0.957719 3 C pz 162 0.452035 6 C pz
187 0.302804 7 C pz 129 -0.246312 5 C pz
100 0.197175 4 C pz 183 0.193365 7 C pz
46 0.188300 2 C pz 125 -0.183931 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852630D-01
MO Center= -6.8D-01, -3.7D-01, 4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.027961 6 C s 101 -8.086069 4 C s
130 -7.568616 5 C s 44 -5.620331 2 C px
73 5.495251 3 C px 188 4.401699 7 C s
45 3.960945 2 C py 161 3.848066 6 C py
246 3.518624 10 H s 72 3.268521 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888952D-01
MO Center= 1.4D+00, 1.2D+00, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.874321 5 C pz 75 0.622134 3 C pz
46 -0.335589 2 C pz 162 -0.312513 6 C pz
100 -0.309545 4 C pz 104 0.276942 4 C pz
71 -0.211978 3 C pz 191 0.174605 7 C pz
129 -0.149461 5 C pz 158 -0.147692 6 C pz
Vector 39 Occ=0.000000D+00 E= 2.005428D-01
MO Center= -1.6D+00, 5.6D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.192089 4 C s 188 28.798436 7 C s
43 -17.257072 2 C s 159 -15.233633 6 C s
73 -12.680381 3 C px 72 -10.596691 3 C s
130 -10.514674 5 C s 189 9.474696 7 C px
102 -9.112303 4 C px 44 -6.804577 2 C px
Vector 40 Occ=0.000000D+00 E= 2.118172D-01
MO Center= 3.3D-02, 4.3D-01, -2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.040961 2 C s 130 15.806127 5 C s
188 -15.597573 7 C s 101 -11.142087 4 C s
131 -7.591102 5 C px 44 6.187398 2 C px
103 6.061725 4 C py 190 -5.508837 7 C py
102 5.067992 4 C px 256 -4.473173 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126838D-01
MO Center= 6.5D-01, 4.2D-01, -8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.532920 3 C pz 162 -0.983151 6 C pz
104 -0.627449 4 C pz 129 0.359031 5 C pz
71 -0.327418 3 C pz 133 -0.203531 5 C pz
43 0.202155 2 C s 130 0.177888 5 C s
188 -0.165807 7 C s 101 -0.126885 4 C s
Vector 42 Occ=0.000000D+00 E= 2.193046D-01
MO Center= 2.3D+00, 1.7D+00, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.260683 7 C s 159 -11.287011 6 C s
72 -10.269812 3 C s 160 9.118977 6 C px
189 7.354701 7 C px 130 -7.285558 5 C s
102 -7.237434 4 C px 256 6.524881 11 H s
266 5.646723 12 H s 132 5.532597 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219341D-01
MO Center= 4.2D-01, 2.9D+00, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.551610 5 C s 43 21.459930 2 C s
188 -20.919644 7 C s 159 -9.940968 6 C s
131 -8.729994 5 C px 103 7.383846 4 C py
246 -6.949000 10 H s 74 6.069792 3 C py
44 5.724310 2 C px 45 -5.507232 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295817D-01
MO Center= -4.0D-02, -6.9D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.238961 2 C pz 104 -0.843631 4 C pz
162 0.505142 6 C pz 191 0.483356 7 C pz
100 0.360727 4 C pz 75 -0.331402 3 C pz
220 -0.271033 8 O pz 158 -0.233659 6 C pz
133 -0.204906 5 C pz 42 -0.188916 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.364853D-01
MO Center= 1.5D+00, 6.5D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.651725 2 C s 159 -18.026678 6 C s
131 -12.432138 5 C px 130 11.499928 5 C s
101 -9.539418 4 C s 188 -9.032894 7 C s
266 8.418947 12 H s 189 7.260197 7 C px
44 6.793744 2 C px 72 -6.734746 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417178D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.654848 5 C s 72 26.472224 3 C s
159 24.440038 6 C s 73 18.368956 3 C px
102 15.241015 4 C px 101 -14.990090 4 C s
160 -12.729971 6 C px 43 -11.579980 2 C s
45 11.312547 2 C py 44 -10.243328 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555237D-01
MO Center= 8.4D-01, -5.7D-02, -9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.872356 4 C pz 133 -2.671671 5 C pz
191 2.422325 7 C pz 46 -1.452129 2 C pz
75 -0.980368 3 C pz 187 -0.445984 7 C pz
100 -0.426079 4 C pz 129 0.411652 5 C pz
220 -0.322948 8 O pz 42 0.265809 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.594366D-01
MO Center= 6.9D-01, 1.1D+00, -8.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.183120 3 C s 74 13.173609 3 C py
103 -13.174924 4 C py 43 13.077943 2 C s
101 -11.215859 4 C s 130 -11.175790 5 C s
246 -7.022150 10 H s 102 6.326445 4 C px
256 6.259910 11 H s 161 -5.844123 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603683D-01
MO Center= 5.7D-01, -3.8D-01, -6.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.288997 2 C s 72 -19.972475 3 C s
189 17.188163 7 C px 101 -16.477286 4 C s
130 15.649318 5 C s 132 15.315141 5 C py
102 -14.085313 4 C px 159 -12.796004 6 C s
160 10.332861 6 C px 190 -6.841719 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635993D-01
MO Center= 9.3D-02, 2.6D-01, -2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.810322 3 C pz 46 3.630862 2 C pz
104 1.836710 4 C pz 162 -1.604727 6 C pz
133 0.629923 5 C pz 191 -0.518674 7 C pz
71 0.493022 3 C pz 158 0.440684 6 C pz
42 -0.381962 2 C pz 73 -0.353825 3 C px
Vector 51 Occ=0.000000D+00 E= 2.706035D-01
MO Center= 1.3D+00, 4.8D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.162689 2 C s 160 9.970090 6 C px
131 -8.280221 5 C px 276 -7.978263 13 H s
266 7.165745 12 H s 159 -6.570713 6 C s
103 6.343968 4 C py 44 5.399828 2 C px
161 -5.198814 6 C py 256 -5.022886 11 H s
Vector 52 Occ=0.000000D+00 E= 2.751991D-01
MO Center= 4.7D-01, 4.0D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.189540 4 C s 159 -13.801509 6 C s
130 -12.176398 5 C s 103 -10.249330 4 C py
72 9.930721 3 C s 43 -9.023330 2 C s
132 -7.483929 5 C py 131 6.210853 5 C px
188 5.770101 7 C s 256 5.734046 11 H s
Vector 53 Occ=0.000000D+00 E= 2.812020D-01
MO Center= 4.4D-01, -5.0D-01, -5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.133308 7 C pz 46 7.480849 2 C pz
162 6.885015 6 C pz 133 -5.892554 5 C pz
75 -5.818091 3 C pz 104 5.238619 4 C pz
220 0.907921 8 O pz 189 -0.725158 7 C px
44 0.651634 2 C px 160 0.584890 6 C px
Vector 54 Occ=0.000000D+00 E= 2.844874D-01
MO Center= 2.9D-01, 2.2D-02, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.871202 5 C s 72 -18.214054 3 C s
102 -9.151575 4 C px 188 -9.075855 7 C s
161 -8.758059 6 C py 159 8.700644 6 C s
131 -8.097375 5 C px 103 7.967402 4 C py
132 7.600054 5 C py 43 -7.495084 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055556D-01
MO Center= 6.1D-01, -2.7D-01, -7.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.121754 6 C s 43 62.277321 2 C s
72 36.212968 3 C s 130 -32.954767 5 C s
102 29.978330 4 C px 189 27.766147 7 C px
132 -25.062135 5 C py 73 16.096699 3 C px
190 -15.624413 7 C py 103 -14.893020 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154444D-01
MO Center= 1.2D+00, -6.6D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.794264 4 C s 188 -49.430579 7 C s
159 -45.274352 6 C s 132 -42.523623 5 C py
130 40.314408 5 C s 160 -37.532322 6 C px
43 -30.668817 2 C s 161 -27.443018 6 C py
73 -15.111602 3 C px 45 -13.729185 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267352D-01
MO Center= 1.1D-01, 1.9D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.018011 4 C s 130 -44.198635 5 C s
188 39.338620 7 C s 43 -26.222363 2 C s
159 -25.813475 6 C s 103 -14.980266 4 C py
72 12.096248 3 C s 132 -9.654086 5 C py
131 9.546384 5 C px 189 8.328193 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385185D-01
MO Center= 1.5D-01, 3.2D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.156346 7 C s 72 -50.175928 3 C s
160 35.139247 6 C px 159 -30.056633 6 C s
132 29.719717 5 C py 102 -28.280714 4 C px
189 27.187278 7 C px 101 18.762135 4 C s
73 -16.930932 3 C px 161 13.213955 6 C py
Vector 59 Occ=0.000000D+00 E= 3.458047D-01
MO Center= 1.0D-01, 4.2D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.176304 5 C s 43 43.088092 2 C s
159 -32.851049 6 C s 72 -29.742810 3 C s
188 -27.829129 7 C s 73 -21.553255 3 C px
44 19.653769 2 C px 45 -17.394558 2 C py
131 -11.624012 5 C px 103 11.418604 4 C py
Vector 60 Occ=0.000000D+00 E= 3.497944D-01
MO Center= 4.7D-01, -1.1D-02, -6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.320818 5 C pz 104 2.186023 4 C pz
162 1.879392 6 C pz 75 -1.778270 3 C pz
46 0.849054 2 C pz 191 -0.710737 7 C pz
158 -0.693652 6 C pz 187 0.670346 7 C pz
129 0.650543 5 C pz 71 0.621308 3 C pz
Vector 61 Occ=0.000000D+00 E= 3.626152D-01
MO Center= -4.1D-01, 8.6D-01, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.594526 7 C s 43 50.460663 2 C s
101 -38.826748 4 C s 72 21.549389 3 C s
130 18.690628 5 C s 102 17.498418 4 C px
73 15.133589 3 C px 44 14.309276 2 C px
159 -13.059801 6 C s 132 -11.283078 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811186D-01
MO Center= -1.7D+00, -1.3D-01, 1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.723531 2 C pz 17 -2.192334 1 O pz
75 -1.702407 3 C pz 191 -1.216793 7 C pz
13 0.561351 1 O pz 220 -0.558182 8 O pz
104 0.462889 4 C pz 133 -0.463470 5 C pz
162 0.368707 6 C pz 44 0.309517 2 C px
Vector 63 Occ=0.000000D+00 E= 3.947310D-01
MO Center= -8.6D-02, 5.3D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.668794 7 C s 72 34.933035 3 C s
73 21.943291 3 C px 102 18.923261 4 C px
132 -17.879470 5 C py 160 -17.066453 6 C px
101 -15.728401 4 C s 43 14.185250 2 C s
161 -9.825975 6 C py 189 -8.453831 7 C px
Vector 64 Occ=0.000000D+00 E= 4.129830D-01
MO Center= 3.5D-01, 1.0D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.061599 7 C s 72 -28.507743 3 C s
43 -25.744918 2 C s 132 25.405351 5 C py
102 -22.765924 4 C px 159 20.086749 6 C s
160 19.038190 6 C px 130 -14.114642 5 C s
74 -11.104046 3 C py 44 -6.433214 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160347D-01
MO Center= 9.7D-01, 1.1D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.810917 4 C s 102 -13.524019 4 C px
159 -13.310714 6 C s 73 -12.700013 3 C px
43 -12.021222 2 C s 131 10.884732 5 C px
72 -10.542586 3 C s 130 9.911392 5 C s
188 9.159230 7 C s 256 8.392901 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225375D-01
MO Center= -3.0D-01, 1.4D+00, 4.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.808081 5 C s 103 20.236122 4 C py
188 -18.639891 7 C s 74 -16.864428 3 C py
72 -14.967709 3 C s 159 14.136958 6 C s
189 -10.789722 7 C px 256 -9.187079 11 H s
160 -9.057314 6 C px 43 -8.442055 2 C s
Vector 67 Occ=0.000000D+00 E= 4.357221D-01
MO Center= 6.5D-01, 2.3D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.539687 5 C s 43 25.933822 2 C s
72 -24.030397 3 C s 159 -21.443166 6 C s
73 -16.954437 3 C px 131 -15.616921 5 C px
45 -12.043044 2 C py 188 -11.821229 7 C s
102 -9.243673 4 C px 44 9.002776 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440044D-01
MO Center= 9.7D-01, -4.4D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.363901 5 C s 188 -13.859848 7 C s
43 12.579761 2 C s 159 -11.782062 6 C s
161 -11.704037 6 C py 131 -11.419872 5 C px
276 -8.164954 13 H s 45 -6.322902 2 C py
44 6.047399 2 C px 266 5.782089 12 H s
Vector 69 Occ=0.000000D+00 E= 4.543221D-01
MO Center= -1.3D-01, -1.6D+00, -5.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.783685 5 C s 72 -20.438344 3 C s
43 17.849575 2 C s 101 -15.910525 4 C s
132 13.216683 5 C py 102 -11.742626 4 C px
188 -11.410391 7 C s 44 10.369152 2 C px
131 -9.989439 5 C px 160 9.928057 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813436D-01
MO Center= -1.7D+00, -3.2D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.101226 1 O s 130 -6.473294 5 C s
43 -5.059101 2 C s 235 -4.736984 9 H s
72 3.534784 3 C s 132 -3.385722 5 C py
102 3.273604 4 C px 103 -3.118667 4 C py
190 -2.649522 7 C py 217 2.610988 8 O s
Vector 71 Occ=0.000000D+00 E= 4.815195D-01
MO Center= -1.0D+00, -1.7D+00, 6.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.105789 7 C pz 46 -6.240503 2 C pz
162 -3.348687 6 C pz 220 -3.006031 8 O pz
75 2.937310 3 C pz 133 1.794000 5 C pz
17 1.696361 1 O pz 104 -1.642296 4 C pz
216 0.686336 8 O pz 189 0.666154 7 C px
Vector 72 Occ=0.000000D+00 E= 4.910514D-01
MO Center= -1.3D+00, -5.4D-01, 9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.106540 2 C s 101 -28.639965 4 C s
160 25.570809 6 C px 132 20.102399 5 C py
189 17.716725 7 C px 188 16.358788 7 C s
72 -16.225341 3 C s 190 -12.831715 7 C py
159 -10.852216 6 C s 14 -9.115642 1 O s
Vector 73 Occ=0.000000D+00 E= 4.970981D-01
MO Center= 4.0D-05, -9.1D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.895780 4 C s 159 -39.680962 6 C s
103 -18.294856 4 C py 130 -15.857520 5 C s
188 14.172531 7 C s 189 14.230189 7 C px
45 -13.466289 2 C py 132 -13.151102 5 C py
161 -9.071674 6 C py 43 -7.690068 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061048D-01
MO Center= 4.7D-01, 1.8D-01, -6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.224134 2 C s 101 -28.020486 4 C s
188 -24.587580 7 C s 130 22.840066 5 C s
131 -13.296166 5 C px 103 9.663070 4 C py
190 -6.819444 7 C py 102 6.413036 4 C px
44 6.281266 2 C px 266 5.590676 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236254D-01
MO Center= 2.1D-02, -6.8D-03, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.693246 5 C s 188 -13.633961 7 C s
161 -13.303886 6 C py 189 -9.760743 7 C px
44 9.561372 2 C px 73 -7.850726 3 C px
101 6.550965 4 C s 45 -5.393570 2 C py
190 5.084527 7 C py 276 -4.856412 13 H s
Vector 76 Occ=0.000000D+00 E= 5.451121D-01
MO Center= 2.8D-01, -2.1D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.898847 7 C s 159 -20.071362 6 C s
101 19.689429 4 C s 189 12.758063 7 C px
73 -10.020456 3 C px 72 -9.741772 3 C s
45 -7.889216 2 C py 160 7.664442 6 C px
217 -5.500782 8 O s 102 -4.973132 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595654D-01
MO Center= 3.9D-01, 2.0D-01, -5.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.046022 7 C s 43 -30.261130 2 C s
130 -29.624743 5 C s 159 13.669910 6 C s
101 11.294238 4 C s 132 10.926834 5 C py
161 10.840537 6 C py 44 -9.972968 2 C px
72 -9.555170 3 C s 102 -9.284742 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703547D-01
MO Center= -1.8D-01, -7.6D-01, -3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.109897 2 C s 159 -34.467920 6 C s
188 -14.703898 7 C s 189 14.149599 7 C px
190 -10.212393 7 C py 130 9.005323 5 C s
45 -7.448707 2 C py 132 -6.567620 5 C py
102 5.961826 4 C px 126 5.646846 5 C s
Vector 79 Occ=0.000000D+00 E= 5.959033D-01
MO Center= -2.0D-01, -2.4D-01, -1.5D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.116390 3 C s 14 -5.925758 1 O s
131 4.832714 5 C px 217 4.802434 8 O s
103 -4.424571 4 C py 39 4.280007 2 C s
74 4.287423 3 C py 44 -4.158848 2 C px
43 4.117384 2 C s 73 3.272002 3 C px
Vector 80 Occ=0.000000D+00 E= 6.008041D-01
MO Center= 6.2D-01, 2.4D-01, -7.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.120286 4 C s 43 -12.707845 2 C s
155 7.627136 6 C s 188 7.575550 7 C s
130 -7.374435 5 C s 184 6.039836 7 C s
68 -6.002424 3 C s 159 -5.337028 6 C s
217 -4.957670 8 O s 72 3.780231 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141909D-01
MO Center= 3.4D-01, 3.0D-01, -4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.375672 2 C s 72 -8.457975 3 C s
189 7.902299 7 C px 14 -7.777224 1 O s
184 7.779554 7 C s 68 7.385822 3 C s
159 -6.486305 6 C s 160 6.206782 6 C px
39 6.045116 2 C s 130 5.820664 5 C s
Vector 82 Occ=0.000000D+00 E= 6.342738D-01
MO Center= 8.1D-01, 6.8D-01, -9.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.489151 2 C s 159 -7.681614 6 C s
160 7.028467 6 C px 101 -6.628864 4 C s
130 -5.673088 5 C s 189 5.467596 7 C px
131 -4.744913 5 C px 72 4.580565 3 C s
190 -4.274597 7 C py 74 4.095282 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418513D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.915068 2 C pz 75 -0.677273 3 C pz
142 0.493556 5 C dxz 115 0.455322 4 C dyz
17 -0.387509 1 O pz 55 -0.368721 2 C dxz
173 -0.361212 6 C dyz 100 0.327959 4 C pz
84 -0.316953 3 C dxz 86 0.306529 3 C dyz
Vector 84 Occ=0.000000D+00 E= 6.553443D-01
MO Center= -5.3D-02, 6.4D-01, -1.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.390566 3 C s 159 14.382620 6 C s
101 -14.146287 4 C s 188 -13.323454 7 C s
73 8.292584 3 C px 102 7.732341 4 C px
160 -7.624184 6 C px 97 7.280063 4 C s
189 -7.091249 7 C px 68 -6.663534 3 C s
Vector 85 Occ=0.000000D+00 E= 6.750993D-01
MO Center= 3.0D-01, 5.8D-01, -4.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.493976 6 C s 101 -11.392563 4 C s
126 11.003712 5 C s 97 -9.579293 4 C s
73 8.351058 3 C px 68 7.468457 3 C s
155 -6.600403 6 C s 103 5.803361 4 C py
130 -5.212931 5 C s 72 4.934655 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805537D-01
MO Center= 7.8D-02, 1.0D+00, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.913777 3 C pz 75 -0.638653 3 C pz
67 -0.585046 3 C pz 42 0.568465 2 C pz
100 0.535594 4 C pz 38 -0.405560 2 C pz
96 -0.400774 4 C pz 191 -0.325886 7 C pz
183 -0.243316 7 C pz 162 0.235602 6 C pz
Vector 87 Occ=0.000000D+00 E= 6.955501D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.195526 3 C pz 46 -1.080256 2 C pz
129 1.046123 5 C pz 191 0.881562 7 C pz
162 -0.706817 6 C pz 71 -0.681230 3 C pz
158 0.633026 6 C pz 125 -0.575055 5 C pz
154 -0.432142 6 C pz 104 -0.388193 4 C pz
Vector 88 Occ=0.000000D+00 E= 6.977220D-01
MO Center= -2.4D-01, 2.2D-01, -7.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.471042 2 C s 159 -17.114660 6 C s
101 -14.666716 4 C s 189 13.038021 7 C px
130 -11.626625 5 C s 160 10.249223 6 C px
190 -8.357788 7 C py 73 8.071442 3 C px
161 7.720120 6 C py 126 -7.624702 5 C s
Vector 89 Occ=0.000000D+00 E= 7.224033D-01
MO Center= 6.7D-01, 2.1D-01, -7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.237624 4 C pz 162 0.930168 6 C pz
104 -0.810489 4 C pz 158 -0.727306 6 C pz
191 -0.608356 7 C pz 42 -0.596378 2 C pz
187 -0.553639 7 C pz 96 -0.525433 4 C pz
46 0.508939 2 C pz 71 -0.347195 3 C pz
Vector 90 Occ=0.000000D+00 E= 7.305268D-01
MO Center= 1.4D-01, 8.0D-01, -3.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.496241 3 C s 132 -17.145235 5 C py
102 14.366195 4 C px 188 -14.202852 7 C s
159 -13.480842 6 C s 160 -10.980825 6 C px
130 -8.713197 5 C s 103 -8.293479 4 C py
101 7.575283 4 C s 74 7.217529 3 C py
Vector 91 Occ=0.000000D+00 E= 7.336971D-01
MO Center= 2.3D-01, 3.7D-01, -4.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.834062 6 C s 101 -16.146350 4 C s
130 -15.842201 5 C s 43 -15.103696 2 C s
72 14.085844 3 C s 45 11.348746 2 C py
73 11.136240 3 C px 68 -10.854784 3 C s
155 -10.374453 6 C s 189 -9.205567 7 C px
Vector 92 Occ=0.000000D+00 E= 7.532464D-01
MO Center= 4.6D-01, 3.5D-01, -6.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.972411 7 C s 130 -30.937847 5 C s
43 -27.517743 2 C s 101 24.279088 4 C s
39 12.987145 2 C s 44 -10.971593 2 C px
103 -9.468493 4 C py 131 8.838744 5 C px
126 8.468543 5 C s 189 7.542660 7 C px
Vector 93 Occ=0.000000D+00 E= 7.593766D-01
MO Center= -6.3D-01, 3.3D-01, 3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.404044 3 C pz 46 1.330120 2 C pz
104 1.119966 4 C pz 187 -0.806404 7 C pz
71 0.658224 3 C pz 100 -0.616288 4 C pz
133 -0.590935 5 C pz 242 0.580064 9 H pz
158 0.507048 6 C pz 17 -0.374170 1 O pz
Vector 94 Occ=0.000000D+00 E= 7.733577D-01
MO Center= 2.2D-01, 3.4D-01, -3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.444705 2 C pz 158 -1.228500 6 C pz
162 1.191926 6 C pz 71 -1.134274 3 C pz
133 -0.875889 5 C pz 75 0.684374 3 C pz
129 0.634173 5 C pz 191 -0.533883 7 C pz
57 0.522115 2 C dyz 46 -0.506782 2 C pz
Vector 95 Occ=0.000000D+00 E= 7.770994D-01
MO Center= 1.1D+00, 4.2D-01, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.224510 5 C pz 104 2.094676 4 C pz
129 1.632430 5 C pz 162 1.626122 6 C pz
75 -1.547569 3 C pz 100 -1.465669 4 C pz
71 0.962369 3 C pz 46 0.894354 2 C pz
158 -0.871328 6 C pz 191 -0.830082 7 C pz
Vector 96 Occ=0.000000D+00 E= 7.836338D-01
MO Center= 1.2D+00, 2.9D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.542141 5 C s 188 -20.499288 7 C s
159 14.639278 6 C s 97 12.859058 4 C s
189 -10.114426 7 C px 101 -9.839534 4 C s
160 -9.443415 6 C px 126 -8.339434 5 C s
103 7.345590 4 C py 39 6.117522 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006670D-01
MO Center= 7.6D-01, 1.0D+00, -8.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.547718 2 C s 188 -29.260216 7 C s
130 24.536538 5 C s 101 -21.496769 4 C s
97 14.275251 4 C s 131 -13.282916 5 C px
126 -11.229640 5 C s 74 10.185322 3 C py
39 -9.965769 2 C s 159 -9.443191 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063553D-01
MO Center= 1.0D+00, 9.8D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.234280 2 C s 102 12.306841 4 C px
72 11.322312 3 C s 188 -10.980923 7 C s
132 -10.415109 5 C py 126 8.524804 5 C s
160 -7.423057 6 C px 255 -6.447376 11 H s
43 6.211919 2 C s 103 6.167498 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159255D-01
MO Center= 1.2D+00, 5.7D-01, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.678642 6 C s 72 24.614957 3 C s
130 -24.116714 5 C s 73 17.823867 3 C px
43 -15.412324 2 C s 131 14.156114 5 C px
101 -13.494824 4 C s 160 -12.714806 6 C px
45 12.170170 2 C py 155 -12.098239 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161653D-01
MO Center= 2.3D-01, -1.3D-01, 2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.016610 6 C s 72 3.528101 3 C s
130 -3.433739 5 C s 73 2.410649 3 C px
43 -2.047313 2 C s 101 -1.983348 4 C s
187 1.893069 7 C pz 131 1.848318 5 C px
46 1.805796 2 C pz 162 1.797759 6 C pz
Vector 101 Occ=0.000000D+00 E= 8.264504D-01
MO Center= 9.4D-01, 1.5D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.462229 2 C s 159 -16.049187 6 C s
160 15.100615 6 C px 101 -11.287933 4 C s
68 -10.661376 3 C s 184 -8.299410 7 C s
39 8.231267 2 C s 189 8.071348 7 C px
132 7.652897 5 C py 44 7.115119 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323858D-01
MO Center= 1.7D-01, -4.4D-01, -3.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.191160 7 C s 101 12.084538 4 C s
159 -8.881900 6 C s 126 7.683557 5 C s
39 -7.007396 2 C s 188 6.803940 7 C s
130 -6.596867 5 C s 103 -6.360730 4 C py
217 -5.796414 8 O s 161 -5.392621 6 C py
Vector 103 Occ=0.000000D+00 E= 8.586338D-01
MO Center= 6.8D-01, 3.4D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.812502 6 C pz 42 0.749910 2 C pz
187 -0.753456 7 C pz 71 -0.741204 3 C pz
46 0.529082 2 C pz 242 0.481548 9 H pz
173 0.465653 6 C dyz 262 0.459873 11 H pz
17 -0.431028 1 O pz 202 0.398411 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747471D-01
MO Center= 7.8D-01, 8.2D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.982990 3 C pz 187 0.711368 7 C pz
42 -0.693805 2 C pz 75 -0.603214 3 C pz
129 -0.603360 5 C pz 272 0.602901 12 H pz
84 0.469540 3 C dxz 46 0.447470 2 C pz
100 -0.369835 4 C pz 252 -0.369202 10 H pz
Vector 105 Occ=0.000000D+00 E= 8.794165D-01
MO Center= 4.9D-01, 1.7D-02, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.474738 7 C s 72 -11.977270 3 C s
130 -11.280331 5 C s 43 -10.612620 2 C s
132 10.244167 5 C py 68 9.362045 3 C s
102 -8.838198 4 C px 160 8.310882 6 C px
101 7.271227 4 C s 184 -6.989653 7 C s
Vector 106 Occ=0.000000D+00 E= 9.041999D-01
MO Center= -1.0D-01, -1.5D-01, -9.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.093834 7 C s 155 12.618729 6 C s
39 -9.246060 2 C s 72 7.954979 3 C s
132 -7.164372 5 C py 160 -6.028173 6 C px
68 5.663751 3 C s 189 -5.541765 7 C px
130 5.471608 5 C s 102 5.252638 4 C px
Vector 107 Occ=0.000000D+00 E= 9.167264D-01
MO Center= -3.5D-01, 5.5D-01, 1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.906526 6 C pz 187 -0.882260 7 C pz
242 -0.749046 9 H pz 100 -0.682948 4 C pz
46 -0.659075 2 C pz 55 0.506018 2 C dxz
262 0.490660 11 H pz 200 0.479007 7 C dxz
191 0.425406 7 C pz 162 -0.396349 6 C pz
Vector 108 Occ=0.000000D+00 E= 9.367699D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.214081 4 C s 155 10.050346 6 C s
159 -9.772667 6 C s 126 -9.534683 5 C s
39 8.675094 2 C s 72 8.552511 3 C s
68 -8.315161 3 C s 103 -8.272055 4 C py
132 -7.282689 5 C py 184 -7.164305 7 C s
Vector 109 Occ=0.000000D+00 E= 9.510354D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.553511 2 C s 72 -8.869229 3 C s
159 8.578605 6 C s 184 -8.615364 7 C s
101 -8.378196 4 C s 68 -7.656274 3 C s
132 7.477581 5 C py 41 7.393486 2 C py
97 7.334801 4 C s 128 -6.935496 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602834D-01
MO Center= 2.1D-01, 3.6D-02, -3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.712181 2 C dxz 202 0.652748 7 C dyz
282 0.609367 13 H pz 252 0.546987 10 H pz
113 0.454046 4 C dxz 144 0.409679 5 C dyz
57 -0.318320 2 C dyz 158 -0.317419 6 C pz
173 0.290789 6 C dyz 115 -0.263708 4 C dyz
Vector 111 Occ=0.000000D+00 E= 9.878736D-01
MO Center= 1.4D-01, 1.5D-01, -3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.451050 4 C s 43 -7.580244 2 C s
68 4.453002 3 C s 159 -4.409968 6 C s
41 -3.968035 2 C py 184 -3.957073 7 C s
132 -3.374615 5 C py 161 -3.330022 6 C py
103 -3.131256 4 C py 155 3.036382 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010247D+00
MO Center= 4.0D-02, 3.1D-01, -2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.234323 4 C s 159 -16.101238 6 C s
184 10.307909 7 C s 39 10.229558 2 C s
73 -9.811930 3 C px 130 9.655195 5 C s
72 -9.041457 3 C s 45 -7.111596 2 C py
161 -6.200350 6 C py 102 -5.645603 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042208D+00
MO Center= 2.2D-01, 3.6D-01, -4.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.535956 2 C pz 71 -1.481197 3 C pz
187 -1.484047 7 C pz 158 1.129567 6 C pz
100 0.907117 4 C pz 86 0.851323 3 C dyz
129 -0.811876 5 C pz 171 -0.768931 6 C dxz
113 -0.488145 4 C dxz 144 0.486196 5 C dyz
Vector 114 Occ=0.000000D+00 E= 1.067647D+00
MO Center= -3.9D-01, 5.4D-01, 1.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.754855 2 C s 39 8.255541 2 C s
189 8.139474 7 C px 188 7.391085 7 C s
160 6.766796 6 C px 159 -6.511142 6 C s
101 -6.307254 4 C s 41 -6.134503 2 C py
69 -5.888582 3 C px 14 -5.556836 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095228D+00
MO Center= -1.2D-01, -4.9D-01, -9.0D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.037360 5 C s 185 12.945484 7 C px
41 -12.584528 2 C py 188 -12.571234 7 C s
43 10.764880 2 C s 159 -9.478329 6 C s
68 8.443412 3 C s 155 -7.191926 6 C s
39 6.079912 2 C s 184 -5.680520 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111460D+00
MO Center= 6.7D-02, 1.6D-01, -2.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.311607 4 C s 43 -8.296095 2 C s
186 -7.152428 7 C py 130 -6.893243 5 C s
188 6.109979 7 C s 217 -5.974213 8 O s
157 4.639955 6 C py 99 4.497039 4 C py
155 3.632857 6 C s 103 -3.354327 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125492D+00
MO Center= -2.8D-02, 2.2D-01, -1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.857315 2 C s 101 -10.725330 4 C s
68 9.906282 3 C s 40 -9.259739 2 C px
14 -8.749637 1 O s 130 7.974196 5 C s
103 5.474337 4 C py 70 -5.405050 3 C py
157 5.344546 6 C py 72 -5.211240 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151387D+00
MO Center= 9.8D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.035008 4 C dxz 158 1.032361 6 C pz
142 0.943051 5 C dxz 71 0.912638 3 C pz
144 0.752563 5 C dyz 252 -0.745460 10 H pz
262 -0.620640 11 H pz 282 -0.583996 13 H pz
202 0.545787 7 C dyz 115 0.540283 4 C dyz
Vector 119 Occ=0.000000D+00 E= 1.164877D+00
MO Center= 1.9D-01, 2.4D-01, -3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.841008 4 C s 39 8.032670 2 C s
97 -7.364221 4 C s 186 -7.150002 7 C py
159 -5.541529 6 C s 184 -5.484272 7 C s
41 -4.722727 2 C py 188 4.568337 7 C s
40 3.970799 2 C px 43 -3.833560 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184394D+00
MO Center= 1.1D+00, 6.1D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.764190 5 C pz 158 -1.495068 6 C pz
200 1.168093 7 C dxz 272 -0.992994 12 H pz
55 0.927379 2 C dxz 100 -0.883950 4 C pz
115 0.706686 4 C dyz 42 0.695501 2 C pz
84 0.686140 3 C dxz 86 0.689127 3 C dyz
Vector 121 Occ=0.000000D+00 E= 1.202203D+00
MO Center= 8.5D-01, 1.1D+00, -9.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.197093 4 C pz 71 -1.733684 3 C pz
129 -1.476659 5 C pz 171 0.985584 6 C dxz
262 -0.909714 11 H pz 144 -0.815824 5 C dyz
57 0.784165 2 C dyz 104 -0.764308 4 C pz
42 0.719988 2 C pz 75 0.693449 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226383D+00
MO Center= -4.3D-01, 2.1D-01, 1.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.474273 7 C s 184 8.397262 7 C s
130 -7.859163 5 C s 14 -6.593050 1 O s
44 -5.938996 2 C px 126 5.939093 5 C s
186 5.237315 7 C py 189 5.189310 7 C px
10 4.882832 1 O s 72 -4.882499 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241423D+00
MO Center= -1.7D+00, -3.0D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.794902 4 C s 155 10.384462 6 C s
43 -10.017644 2 C s 72 -9.866197 3 C s
126 -7.969430 5 C s 188 7.854339 7 C s
68 -7.556267 3 C s 159 7.393408 6 C s
14 7.019744 1 O s 132 6.232456 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245315D+00
MO Center= 2.1D-01, -5.5D-02, -3.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.302593 2 C pz 187 -1.160093 7 C pz
57 -1.092238 2 C dyz 202 -1.055411 7 C dyz
158 1.015988 6 C pz 282 -0.952415 13 H pz
191 -0.891593 7 C pz 115 -0.800831 4 C dyz
173 -0.800770 6 C dyz 17 -0.754326 1 O pz
Vector 125 Occ=0.000000D+00 E= 1.268702D+00
MO Center= 1.0D+00, 5.0D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.823857 3 C s 97 -8.834075 4 C s
43 7.801584 2 C s 130 7.172826 5 C s
188 -5.706090 7 C s 186 -4.396700 7 C py
184 -4.049510 7 C s 98 4.001693 4 C px
41 -3.940914 2 C py 128 3.913343 5 C py
Vector 126 Occ=0.000000D+00 E= 1.272943D+00
MO Center= -1.8D+00, -6.7D-03, 1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.012544 1 O pz 46 1.582714 2 C pz
17 -1.249869 1 O pz 42 -0.759929 2 C pz
9 -0.729428 1 O pz 84 -0.676225 3 C dxz
75 -0.665054 3 C pz 191 -0.551334 7 C pz
216 0.528968 8 O pz 55 0.446346 2 C dxz
Vector 127 Occ=0.000000D+00 E= 1.279065D+00
MO Center= -1.0D-01, -8.4D-01, -9.4D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.038784 3 C s 126 29.209645 5 C s
155 -29.186488 6 C s 97 -28.870939 4 C s
39 -28.369092 2 C s 184 22.380721 7 C s
40 -13.798051 2 C px 127 -13.833632 5 C px
70 -12.637948 3 C py 99 12.259235 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295347D+00
MO Center= -7.3D-02, -7.4D-02, -1.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.775496 7 C s 39 14.563504 2 C s
188 12.602728 7 C s 43 -12.509753 2 C s
155 11.371982 6 C s 101 10.601714 4 C s
130 -10.302830 5 C s 97 10.164752 4 C s
126 -9.614998 5 C s 68 -9.201644 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310600D+00
MO Center= 5.2D-01, 1.7D-01, -6.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.466360 5 C s 184 21.334558 7 C s
97 -20.268322 4 C s 155 -20.340896 6 C s
68 16.855264 3 C s 39 -16.460960 2 C s
99 10.426604 4 C py 127 -10.309518 5 C px
157 -10.154452 6 C py 101 -8.093137 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346746D+00
MO Center= -6.2D-01, 3.5D-01, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.212424 3 C s 188 10.623455 7 C s
39 -8.108755 2 C s 97 -6.806775 4 C s
160 6.832193 6 C px 132 6.444259 5 C py
72 -6.213856 3 C s 155 -6.082530 6 C s
70 -5.860576 3 C py 10 5.750254 1 O s
Vector 131 Occ=0.000000D+00 E= 1.349893D+00
MO Center= -3.8D-01, 4.9D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.343044 3 C s 155 -9.630494 6 C s
40 -6.940611 2 C px 184 5.818160 7 C s
70 -5.532229 3 C py 185 5.144820 7 C px
44 -4.521339 2 C px 10 -4.425632 1 O s
64 -4.442642 3 C s 14 -4.329097 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357014D+00
MO Center= -7.6D-01, -1.7D+00, 5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.073878 7 C pz 46 -2.427046 2 C pz
216 2.096729 8 O pz 220 -1.827702 8 O pz
162 -1.391444 6 C pz 202 1.201665 7 C dyz
75 1.054985 3 C pz 55 -0.956866 2 C dxz
17 0.807825 1 O pz 200 0.785713 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378626D+00
MO Center= 7.2D-02, 4.7D-01, -2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.033344 4 C s 184 -11.092542 7 C s
43 10.140779 2 C s 101 -8.723756 4 C s
10 7.446139 1 O s 39 -7.454002 2 C s
69 -6.363441 3 C px 40 5.638774 2 C px
155 -4.903440 6 C s 68 -4.258684 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385648D+00
MO Center= 5.2D-01, 2.3D-01, -6.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.317285 2 C s 126 16.348242 5 C s
159 -12.915645 6 C s 39 -9.161726 2 C s
160 4.849152 6 C px 189 4.705897 7 C px
99 4.399351 4 C py 127 -4.373729 5 C px
97 -4.114790 4 C s 130 -4.095285 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402907D+00
MO Center= 5.4D-01, 8.1D-02, -6.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.622307 4 C dxz 173 1.441542 6 C dyz
200 1.422161 7 C dxz 171 1.341662 6 C dxz
84 1.234558 3 C dxz 115 -0.926877 4 C dyz
71 0.797108 3 C pz 187 0.652510 7 C pz
129 -0.574406 5 C pz 86 0.528470 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415768D+00
MO Center= 2.2D-01, 1.7D-01, -4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.898181 5 C dyz 57 1.781134 2 C dyz
84 1.694817 3 C dxz 158 0.835709 6 C pz
173 0.796979 6 C dyz 115 0.786213 4 C dyz
171 0.690572 6 C dxz 200 -0.676219 7 C dxz
42 0.614379 2 C pz 71 -0.537638 3 C pz
Vector 137 Occ=0.000000D+00 E= 1.427201D+00
MO Center= 2.9D-01, -8.4D-03, -4.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.762619 4 C s 130 8.565938 5 C s
159 -8.028666 6 C s 97 -7.077480 4 C s
126 -6.805788 5 C s 155 5.319248 6 C s
39 4.677286 2 C s 184 -4.433079 7 C s
40 4.398039 2 C px 73 -4.412344 3 C px
Vector 138 Occ=0.000000D+00 E= 1.434996D+00
MO Center= -5.6D-01, -1.6D+00, 3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.169284 6 C s 43 22.497179 2 C s
189 12.599160 7 C px 160 6.118879 6 C px
190 -5.688019 7 C py 45 -5.590873 2 C py
39 -5.504817 2 C s 97 -5.033466 4 C s
126 3.483332 5 C s 72 -3.392267 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440951D+00
MO Center= 1.1D+00, -3.7D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.804646 5 C s 43 15.637337 2 C s
155 13.977924 6 C s 97 12.866769 4 C s
72 -10.851321 3 C s 159 -10.535720 6 C s
130 9.320274 5 C s 68 -6.958631 3 C s
160 6.899296 6 C px 156 -6.855181 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455838D+00
MO Center= 2.7D-01, 1.0D-01, -4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.654459 5 C dxz 202 1.359617 7 C dyz
42 -1.299999 2 C pz 187 1.243799 7 C pz
191 -1.146543 7 C pz 55 -1.121135 2 C dxz
46 1.081283 2 C pz 57 1.017892 2 C dyz
86 -0.900399 3 C dyz 115 -0.844495 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478619D+00
MO Center= 7.7D-01, 7.9D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.943325 4 C s 68 -10.925614 3 C s
39 10.157826 2 C s 184 -8.978595 7 C s
43 6.201576 2 C s 40 6.096288 2 C px
186 -5.292804 7 C py 101 -4.585607 4 C s
69 -3.668454 3 C px 70 3.616034 3 C py
Vector 142 Occ=0.000000D+00 E= 1.498087D+00
MO Center= 9.3D-01, 3.6D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.952879 5 C s 68 17.564596 3 C s
188 17.012231 7 C s 155 -16.797987 6 C s
97 -16.370066 4 C s 98 13.232806 4 C px
72 -12.947907 3 C s 128 -12.443297 5 C py
43 -12.281502 2 C s 69 11.957440 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501147D+00
MO Center= 7.0D-01, 1.0D+00, -8.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.142775 7 C s 97 -14.548451 4 C s
69 9.861938 3 C px 155 -9.896476 6 C s
41 9.279085 2 C py 43 -9.081286 2 C s
186 7.717293 7 C py 72 -5.984779 3 C s
98 5.800080 4 C px 126 5.765633 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511697D+00
MO Center= 6.9D-01, 4.1D-01, -8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.871482 3 C dyz 171 1.558732 6 C dxz
115 -1.339386 4 C dyz 173 -1.323747 6 C dyz
113 -1.165027 4 C dxz 84 -0.870672 3 C dxz
202 0.807848 7 C dyz 57 0.787007 2 C dyz
282 -0.757853 13 H pz 142 -0.715100 5 C dxz
Vector 145 Occ=0.000000D+00 E= 1.518803D+00
MO Center= 8.6D-01, -3.4D-01, -9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.897066 7 C s 155 -15.194461 6 C s
126 14.644358 5 C s 39 -12.056415 2 C s
186 10.788547 7 C py 159 9.005247 6 C s
188 -8.074393 7 C s 68 -7.189341 3 C s
157 -6.794467 6 C py 41 6.598458 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538588D+00
MO Center= 8.8D-01, 5.5D-01, -9.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.996001 3 C s 97 -19.547142 4 C s
126 17.290515 5 C s 39 -12.675749 2 C s
99 10.369293 4 C py 40 -8.856833 2 C px
70 -8.728662 3 C py 213 6.537125 8 O s
128 6.176217 5 C py 101 6.137907 4 C s
Vector 147 Occ=0.000000D+00 E= 1.555380D+00
MO Center= 2.9D-01, 6.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.557025 2 C s 39 11.356289 2 C s
155 -11.370600 6 C s 159 -9.720119 6 C s
101 -5.894434 4 C s 74 5.711520 3 C py
185 5.490044 7 C px 131 -5.339880 5 C px
189 5.354706 7 C px 102 5.128750 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578924D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.229221 7 C s 39 13.929849 2 C s
68 -10.338006 3 C s 160 9.543909 6 C px
130 -7.983450 5 C s 72 -7.274985 3 C s
10 6.645056 1 O s 40 6.394641 2 C px
132 6.284854 5 C py 126 6.215121 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604416D+00
MO Center= -8.4D-01, 7.2D-01, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.239634 6 C s 186 -9.349373 7 C py
41 -8.486476 2 C py 130 -8.067008 5 C s
184 -7.459604 7 C s 72 6.649518 3 C s
73 6.599700 3 C px 97 -6.122351 4 C s
128 5.733088 5 C py 213 -5.710450 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611855D+00
MO Center= 8.1D-01, 1.5D-02, -9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.392591 2 C s 186 -12.411970 7 C py
40 11.769248 2 C px 68 -9.722571 3 C s
213 -8.932218 8 O s 184 -8.147169 7 C s
126 7.700756 5 C s 10 7.042452 1 O s
43 -6.686137 2 C s 188 -5.171756 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637781D+00
MO Center= 4.2D-01, 2.6D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.256868 2 C s 68 -17.320460 3 C s
184 -16.504244 7 C s 43 -10.751971 2 C s
97 10.088361 4 C s 130 -9.908450 5 C s
155 9.819795 6 C s 188 9.120740 7 C s
131 6.979728 5 C px 41 -5.773073 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647198D+00
MO Center= 3.8D-01, 6.7D-02, -5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.768765 5 C dyz 113 -2.234756 4 C dxz
84 -1.786299 3 C dxz 171 1.673446 6 C dxz
57 -1.627091 2 C dyz 86 -1.591605 3 C dyz
115 1.441691 4 C dyz 173 1.293688 6 C dyz
200 1.066505 7 C dxz 229 0.576649 8 O dxz
Vector 153 Occ=0.000000D+00 E= 1.651564D+00
MO Center= 1.3D-02, 3.9D-01, -1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.278359 2 C s 188 15.322486 7 C s
184 -15.028893 7 C s 155 14.239861 6 C s
185 -13.723589 7 C px 130 -13.009362 5 C s
156 -10.798363 6 C px 101 9.194766 4 C s
70 8.764446 3 C py 41 8.284689 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668169D+00
MO Center= 3.5D-01, 6.8D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.888485 6 C s 101 -12.448393 4 C s
155 -11.911115 6 C s 68 -10.834403 3 C s
97 10.704179 4 C s 72 9.970925 3 C s
73 8.689685 3 C px 184 7.219384 7 C s
45 7.024898 2 C py 102 6.596028 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700385D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.857215 5 C dxz 115 -2.404067 4 C dyz
173 2.038089 6 C dyz 86 1.483925 3 C dyz
113 -1.329362 4 C dxz 133 1.292219 5 C pz
104 -1.236884 4 C pz 162 -1.222106 6 C pz
84 -1.195256 3 C dxz 191 1.194369 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.714848D+00
MO Center= 9.2D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.743843 2 C s 130 18.652784 5 C s
188 -12.739567 7 C s 97 9.590945 4 C s
159 -8.980443 6 C s 155 8.745822 6 C s
131 -7.916378 5 C px 101 -7.704532 4 C s
126 -7.541648 5 C s 72 -6.512935 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734182D+00
MO Center= 2.3D-01, -1.7D-01, -3.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.093363 7 C s 155 29.720444 6 C s
68 -28.371639 3 C s 39 26.907298 2 C s
126 -26.079767 5 C s 97 21.665636 4 C s
185 -12.191663 7 C px 40 11.129748 2 C px
213 -10.655377 8 O s 101 -10.295007 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817428D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.764398 6 C s 72 6.042542 3 C s
160 -5.041090 6 C px 43 -4.964727 2 C s
73 4.739198 3 C px 45 4.334888 2 C py
131 4.325963 5 C px 130 -4.096029 5 C s
101 -3.396463 4 C s 126 3.282814 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848110D+00
MO Center= -8.3D-02, -1.8D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.286323 2 C s 184 -14.827455 7 C s
126 -10.827614 5 C s 68 -10.726804 3 C s
97 10.774374 4 C s 186 -10.406779 7 C py
188 -8.704912 7 C s 155 8.394114 6 C s
40 7.991642 2 C px 157 7.216228 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899797D+00
MO Center= -3.0D-02, -7.8D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.866694 2 C s 68 -10.952570 3 C s
155 9.680439 6 C s 184 -6.426400 7 C s
186 -6.087043 7 C py 126 -5.921304 5 C s
213 -5.842427 8 O s 101 5.630290 4 C s
40 5.558094 2 C px 97 5.439433 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939087D+00
MO Center= -1.3D+00, -6.8D-01, 9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.398694 1 O dyz 200 -1.195352 7 C dxz
229 1.097766 8 O dxz 171 -1.001941 6 C dxz
242 -0.618812 9 H pz 144 -0.582776 5 C dyz
202 0.527737 7 C dyz 13 0.517316 1 O pz
42 -0.486969 2 C pz 231 -0.452556 8 O dyz
Vector 162 Occ=0.000000D+00 E= 1.944880D+00
MO Center= 4.4D-01, -4.4D-01, -5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.385674 6 C s 155 -5.778235 6 C s
43 -4.514446 2 C s 68 4.395181 3 C s
126 3.834524 5 C s 39 -3.624320 2 C s
73 3.140193 3 C px 172 3.078473 6 C dyy
97 -2.638797 4 C s 157 -2.606567 6 C py
Vector 163 Occ=0.000000D+00 E= 2.030864D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.730623 7 C s 68 -4.780974 3 C s
132 3.912372 5 C py 160 3.897789 6 C px
72 -3.799625 3 C s 130 -3.815192 5 C s
56 3.685830 2 C dyy 97 3.443415 4 C s
82 -3.385453 3 C dxx 161 3.020261 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075944D+00
MO Center= -1.3D+00, -2.8D-01, 9.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.734709 2 C dxz 26 1.679316 1 O dxz
231 1.024974 8 O dyz 84 -0.786663 3 C dxz
86 0.765910 3 C dyz 13 0.750289 1 O pz
200 0.555654 7 C dxz 113 -0.456411 4 C dxz
216 0.405324 8 O pz 171 0.353819 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.093432D+00
MO Center= 9.7D-01, 7.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.318280 6 C s 39 4.786138 2 C s
98 -4.755046 4 C px 186 -4.697451 7 C py
128 4.622137 5 C py 68 -4.584059 3 C s
184 -4.445459 7 C s 69 -4.309683 3 C px
141 4.133726 5 C dxy 112 -3.691324 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104309D+00
MO Center= -9.7D-01, -2.9D-01, 7.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.395580 2 C dyz 200 -1.945075 7 C dxz
171 -1.443156 6 C dxz 28 -1.392635 1 O dyz
144 -1.387291 5 C dyz 84 1.377255 3 C dxz
86 1.215502 3 C dyz 202 1.110810 7 C dyz
113 1.095764 4 C dxz 173 -0.908912 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151354D+00
MO Center= 9.7D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.168184 4 C s 68 -6.601472 3 C s
112 -5.822391 4 C dxy 83 -5.471866 3 C dxy
126 -4.267322 5 C s 141 -3.696329 5 C dxy
69 -3.565054 3 C px 39 3.139338 2 C s
159 -3.001313 6 C s 40 2.720425 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164784D+00
MO Center= 1.5D+00, 6.3D-02, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.287576 5 C s 155 -8.624881 6 C s
97 -7.818686 4 C s 143 5.406681 5 C dyy
130 5.164515 5 C s 68 5.124604 3 C s
157 -5.040565 6 C py 39 -4.523392 2 C s
127 -4.316321 5 C px 99 4.142079 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257953D+00
MO Center= -1.5D-01, -3.9D-01, -5.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.979604 4 C s 43 -9.417318 2 C s
155 9.009337 6 C s 68 -8.608497 3 C s
126 -7.688291 5 C s 40 7.644971 2 C px
97 6.869380 4 C s 188 6.595336 7 C s
186 -5.632083 7 C py 39 5.313628 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366860D+00
MO Center= 3.1D-01, 5.7D-01, -4.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.864962 11 H s 114 -8.670300 4 C dyy
112 -7.545719 4 C dxy 244 -7.400418 10 H s
93 -7.099729 4 C s 97 6.764610 4 C s
83 -6.433876 3 C dxy 85 5.769273 3 C dyy
68 -5.256997 3 C s 64 5.108143 3 C s
Vector 171 Occ=0.000000D+00 E= 2.374996D+00
MO Center= -6.5D-01, -1.1D+00, 4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.571182 7 C dyz 55 -1.973187 2 C dxz
231 1.639035 8 O dyz 200 1.239928 7 C dxz
216 1.131236 8 O pz 26 -1.066007 1 O dxz
229 1.008477 8 O dxz 173 -0.894800 6 C dyz
86 -0.783558 3 C dyz 171 0.703499 6 C dxz
Vector 172 Occ=0.000000D+00 E= 2.388595D+00
MO Center= -4.0D-01, 1.3D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.812903 5 C dxx 264 -7.651081 12 H s
122 6.992109 5 C s 130 6.951021 5 C s
172 -5.979012 6 C dyy 126 -5.202145 5 C s
114 -5.112711 4 C dyy 274 5.023925 13 H s
151 -4.935607 6 C s 254 4.871688 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506803D+00
MO Center= -9.8D-01, 1.6D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.199522 4 C s 140 9.652177 5 C dxx
10 9.560517 1 O s 43 9.160304 2 C s
264 -8.664296 12 H s 126 -7.898616 5 C s
97 7.569467 4 C s 155 7.223950 6 C s
234 -7.215294 9 H s 274 7.191512 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545527D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.316955 1 O s 130 4.081755 5 C s
126 3.766650 5 C s 72 -3.618125 3 C s
53 -3.302136 2 C dxx 11 3.249058 1 O px
39 -3.207491 2 C s 159 2.819390 6 C s
103 2.688909 4 C py 264 2.646405 12 H s
Vector 175 Occ=0.000000D+00 E= 2.634074D+00
MO Center= -7.8D-01, 4.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.389994 3 C dxy 68 11.044016 3 C s
130 -10.590517 5 C s 97 -10.172017 4 C s
39 -10.036118 2 C s 126 9.845936 5 C s
244 9.772951 10 H s 112 9.046713 4 C dxy
254 -8.343790 11 H s 155 -8.089409 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701755D+00
MO Center= -5.9D-01, -8.9D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.116671 6 C dxy 10 -7.551157 1 O s
274 7.315204 13 H s 199 6.687460 7 C dxy
126 -6.128667 5 C s 264 -5.831730 12 H s
140 5.744307 5 C dxx 155 5.192917 6 C s
172 -4.098763 6 C dyy 188 3.902294 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797506D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628362 3 C pz 38 0.609597 2 C pz
125 0.602341 5 C pz 96 0.583094 4 C pz
63 -0.568771 3 C pz 183 0.564778 7 C pz
121 -0.553595 5 C pz 92 -0.536381 4 C pz
34 -0.532283 2 C pz 154 0.486464 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813634D+00
MO Center= -9.1D-01, -1.1D+00, 6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.594217 6 C s 43 7.494913 2 C s
188 -7.000201 7 C s 159 -5.723031 6 C s
199 5.144117 7 C dxy 213 -4.851005 8 O s
126 -4.768878 5 C s 68 -4.455724 3 C s
170 4.437864 6 C dxy 40 3.858914 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835747D+00
MO Center= -8.1D-01, -1.4D+00, 5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.447340 8 O s 186 6.485342 7 C py
39 -5.317602 2 C s 10 -5.235333 1 O s
215 4.709454 8 O py 180 -4.366105 7 C s
201 -4.273257 7 C dyy 40 -4.200637 2 C px
185 3.924028 7 C px 72 3.623739 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946323D+00
MO Center= -1.5D+00, 8.6D-02, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.374048 6 C s 101 6.277605 4 C s
188 6.094648 7 C s 189 4.498405 7 C px
68 3.307179 3 C s 54 -3.024329 2 C dxy
44 -2.760879 2 C px 201 -2.734680 7 C dyy
130 -2.646914 5 C s 213 2.626655 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973833D+00
MO Center= 1.1D+00, 7.1D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.256066 5 C pz 67 -1.077110 3 C pz
121 -0.933332 5 C pz 63 0.795138 3 C pz
113 -0.557192 4 C dxz 154 0.416564 6 C pz
57 0.404267 2 C dyz 173 -0.369878 6 C dyz
200 -0.362090 7 C dxz 129 -0.351829 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990489D+00
MO Center= 1.1D+00, 7.7D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.347961 4 C pz 92 -0.992834 4 C pz
154 -0.920963 6 C pz 144 -0.709137 5 C dyz
150 0.680398 6 C pz 84 -0.547712 3 C dxz
38 -0.468856 2 C pz 100 -0.354478 4 C pz
34 0.336530 2 C pz 125 0.319856 5 C pz
Vector 183 Occ=0.000000D+00 E= 2.991562D+00
MO Center= 1.3D+00, 9.6D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.046230 5 C s 254 3.254697 11 H s
264 3.037212 12 H s 213 -2.862763 8 O s
101 2.789470 4 C s 184 2.769770 7 C s
244 2.533939 10 H s 40 -2.372126 2 C px
10 -2.302309 1 O s 274 1.933760 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013923D+00
MO Center= 5.7D-02, 1.5D-03, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.259464 2 C pz 154 -0.976729 6 C pz
34 -0.895155 2 C pz 150 0.728208 6 C pz
67 -0.533449 3 C pz 200 0.446791 7 C dxz
84 0.439909 3 C dxz 183 0.418993 7 C pz
86 0.407139 3 C dyz 63 0.389874 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066590D+00
MO Center= -1.2D-01, -4.3D-01, -8.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.478658 7 C pz 179 -1.011826 7 C pz
231 -0.653691 8 O dyz 67 -0.647473 3 C pz
187 -0.644413 7 C pz 57 0.639725 2 C dyz
200 -0.597446 7 C dxz 38 -0.587542 2 C pz
125 -0.487063 5 C pz 42 0.475624 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135836D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.932818 2 C s 186 -3.903449 7 C py
264 3.721025 12 H s 184 -3.477894 7 C s
244 -3.317319 10 H s 127 -3.115457 5 C px
130 2.896771 5 C s 274 2.881548 13 H s
254 -2.833711 11 H s 40 2.631509 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163815D+00
MO Center= 2.6D-01, 2.3D-01, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.714563 2 C s 159 -6.761900 6 C s
189 4.301697 7 C px 160 3.574707 6 C px
155 2.906259 6 C s 190 -2.606833 7 C py
101 -2.272687 4 C s 186 -1.971713 7 C py
45 -1.887579 2 C py 274 1.851509 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201255D+00
MO Center= 1.1D+00, 5.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.900613 6 C s 68 5.667794 3 C s
70 -3.824298 3 C py 244 3.785495 10 H s
274 3.701197 13 H s 157 3.603968 6 C py
39 -3.134522 2 C s 127 2.928387 5 C px
126 -2.901208 5 C s 254 -2.718380 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254025D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.829604 5 C dyz 51 0.787348 2 C dyz
78 -0.686799 3 C dxz 107 0.675501 4 C dxz
165 -0.623954 6 C dxz 194 0.618523 7 C dxz
57 -0.518363 2 C dyz 80 -0.516995 3 C dyz
144 -0.468911 5 C dyz 109 -0.459745 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266730D+00
MO Center= 6.5D-01, 3.6D-01, -7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760532 5 C dxz 183 0.722900 7 C pz
109 0.652296 4 C dyz 167 -0.615609 6 C dyz
49 -0.607976 2 C dxz 80 0.573481 3 C dyz
84 0.496749 3 C dxz 107 0.467894 4 C dxz
142 -0.468950 5 C dxz 179 -0.465061 7 C pz
Vector 191 Occ=0.000000D+00 E= 3.298145D+00
MO Center= 6.6D-01, 3.5D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928415 5 C pz 154 0.885551 6 C pz
38 0.872481 2 C pz 67 -0.876763 3 C pz
96 0.851507 4 C pz 115 -0.794099 4 C dyz
202 -0.760755 7 C dyz 173 0.743915 6 C dyz
55 0.707844 2 C dxz 142 0.708635 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328361D+00
MO Center= -4.2D-01, 5.2D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.996548 1 O s 43 5.562541 2 C s
159 -4.845627 6 C s 213 4.104305 8 O s
14 -3.023599 1 O s 68 -2.559534 3 C s
189 1.917641 7 C px 27 -1.757614 1 O dyy
45 -1.729395 2 C py 29 -1.646385 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.407998D+00
MO Center= 4.8D-01, 2.5D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.434408 4 C s 10 2.379313 1 O s
159 -2.372134 6 C s 43 1.980827 2 C s
155 -1.660343 6 C s 184 -1.527508 7 C s
101 1.504396 4 C s 213 1.476641 8 O s
72 1.223981 3 C s 132 -1.115687 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424815D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.770852 8 O s 10 4.594915 1 O s
43 4.283873 2 C s 126 3.655265 5 C s
159 -2.540309 6 C s 157 -2.229621 6 C py
14 -2.181089 1 O s 186 2.129238 7 C py
39 -1.907696 2 C s 189 1.879800 7 C px
Vector 195 Occ=0.000000D+00 E= 3.479151D+00
MO Center= 7.0D-01, 2.2D-01, -8.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.981027 2 C s 68 -4.876921 3 C s
184 3.635393 7 C s 70 2.444430 3 C py
213 2.453104 8 O s 160 2.223451 6 C px
101 -2.129134 4 C s 97 2.008036 4 C s
131 -1.828412 5 C px 186 1.769722 7 C py
Vector 196 Occ=0.000000D+00 E= 3.482289D+00
MO Center= 8.1D-01, 4.9D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.926023 6 C dyz 78 -0.800899 3 C dxz
113 -0.734894 4 C dxz 136 -0.735806 5 C dxz
142 0.713553 5 C dxz 80 0.629539 3 C dyz
107 0.594757 4 C dxz 173 -0.594065 6 C dyz
86 -0.516838 3 C dyz 84 0.495560 3 C dxz
Vector 197 Occ=0.000000D+00 E= 3.489958D+00
MO Center= -1.4D-01, -5.6D-01, -6.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.900973 8 O s 155 11.412600 6 C s
39 9.562104 2 C s 68 -9.438338 3 C s
126 -8.910051 5 C s 188 -8.241498 7 C s
43 8.125671 2 C s 186 -7.180168 7 C py
184 -7.096535 7 C s 40 5.563959 2 C px
Vector 198 Occ=0.000000D+00 E= 3.491686D+00
MO Center= 7.1D-01, 5.7D-01, -8.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.913435 4 C dyz 109 0.883886 4 C dyz
138 -0.850677 5 C dyz 86 0.745506 3 C dyz
51 0.686951 2 C dyz 49 0.661230 2 C dxz
144 0.645799 5 C dyz 80 -0.558653 3 C dyz
136 0.503137 5 C dxz 194 0.497249 7 C dxz
Vector 199 Occ=0.000000D+00 E= 3.504131D+00
MO Center= 3.2D-01, 2.6D-01, -4.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.523373 1 O s 43 7.353141 2 C s
97 6.880250 4 C s 184 -6.534959 7 C s
68 -5.555417 3 C s 40 5.036794 2 C px
155 4.717100 6 C s 213 -4.732438 8 O s
159 -4.337968 6 C s 69 -3.569586 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535099D+00
MO Center= 3.4D-01, -1.5D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.957964 6 C dxz 196 -0.846163 7 C dyz
51 0.803484 2 C dyz 57 -0.798422 2 C dyz
171 -0.710697 6 C dxz 194 -0.615892 7 C dxz
202 0.613898 7 C dyz 187 -0.581047 7 C pz
80 -0.547418 3 C dyz 138 -0.520111 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562689D+00
MO Center= 6.5D-01, 6.6D-01, -7.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.419112 2 C s 213 -5.306651 8 O s
186 -4.566199 7 C py 40 4.507483 2 C px
43 4.230761 2 C s 184 -4.248087 7 C s
126 -4.147798 5 C s 10 3.818824 1 O s
70 3.369144 3 C py 68 -2.921982 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566952D+00
MO Center= 4.9D-01, 4.0D-01, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.701821 4 C s 39 5.334219 2 C s
97 4.590908 4 C s 126 -4.556563 5 C s
10 3.898728 1 O s 159 3.332319 6 C s
43 2.845576 2 C s 155 -2.567541 6 C s
14 -2.447315 1 O s 213 -2.348760 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575680D+00
MO Center= 2.5D-01, 6.6D-02, -4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.858909 2 C dxz 194 -0.856541 7 C dxz
107 0.828721 4 C dxz 200 0.807204 7 C dxz
49 0.792632 2 C dxz 196 0.764362 7 C dyz
165 0.682372 6 C dxz 42 0.527932 2 C pz
84 0.529710 3 C dxz 68 -0.523448 3 C s
Vector 204 Occ=0.000000D+00 E= 3.576106D+00
MO Center= 5.9D-01, 8.1D-01, -7.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.187104 3 C s 103 4.309875 4 C py
130 3.946416 5 C s 39 -3.312604 2 C s
70 -3.323677 3 C py 159 3.217278 6 C s
101 -3.134327 4 C s 184 -3.066989 7 C s
99 3.009299 4 C py 41 -2.870235 2 C py
Vector 205 Occ=0.000000D+00 E= 3.590159D+00
MO Center= 1.1D+00, -8.2D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.589393 2 C s 155 -5.606475 6 C s
159 -5.483421 6 C s 160 4.486788 6 C px
130 4.388248 5 C s 72 -4.098364 3 C s
126 3.924600 5 C s 131 -3.758902 5 C px
213 3.679407 8 O s 157 -3.645513 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675733D+00
MO Center= 4.9D-01, 2.9D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.617695 3 C s 213 -4.436049 8 O s
186 -4.227494 7 C py 68 -4.023076 3 C s
40 3.992304 2 C px 188 -3.639531 7 C s
132 -3.442414 5 C py 39 3.293198 2 C s
126 -2.840820 5 C s 102 2.809943 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682718D+00
MO Center= 6.4D-01, 1.6D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.514869 6 C s 43 -5.018403 2 C s
40 -2.976806 2 C px 130 -2.853851 5 C s
45 2.586235 2 C py 101 -2.538522 4 C s
127 2.313953 5 C px 189 -2.036380 7 C px
73 1.915052 3 C px 44 -1.853906 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710518D+00
MO Center= 2.1D-01, 3.4D-01, -3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.326027 7 C dyz 196 1.252877 7 C dyz
107 -0.951674 4 C dxz 113 0.949764 4 C dxz
57 -0.687310 2 C dyz 51 0.597834 2 C dyz
71 0.559349 3 C pz 100 -0.552803 4 C pz
115 0.527569 4 C dyz 78 -0.499306 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724832D+00
MO Center= 6.5D-01, -9.6D-02, -7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.308087 7 C dxz 194 1.199356 7 C dxz
171 -0.792099 6 C dxz 138 -0.777877 5 C dyz
115 0.726956 4 C dyz 109 -0.716163 4 C dyz
144 0.676441 5 C dyz 158 0.677942 6 C pz
165 0.663919 6 C dxz 86 -0.619507 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740155D+00
MO Center= 8.1D-01, 3.6D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.188488 2 C dxz 49 -0.985940 2 C dxz
142 -0.973376 5 C dxz 173 -0.943336 6 C dyz
167 0.849856 6 C dyz 136 0.844398 5 C dxz
129 0.836911 5 C pz 115 0.699636 4 C dyz
109 -0.650347 4 C dyz 84 -0.611982 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746017D+00
MO Center= -2.7D-01, -1.8D-01, 3.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.721296 7 C s 97 8.125724 4 C s
126 -5.854363 5 C s 101 -5.803844 4 C s
155 5.756450 6 C s 68 -5.108936 3 C s
274 4.461933 13 H s 72 4.389579 3 C s
130 -4.407573 5 C s 159 4.211522 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757769D+00
MO Center= 5.6D-01, 2.2D-01, -6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.231286 2 C s 68 -3.645454 3 C s
97 3.453410 4 C s 184 -2.923488 7 C s
186 -2.407255 7 C py 264 -2.199472 12 H s
72 1.932409 3 C s 244 -1.938732 10 H s
10 -1.755603 1 O s 159 1.695586 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761985D+00
MO Center= 4.4D-01, 4.4D-01, -5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.960372 6 C dxz 165 0.909613 6 C dxz
57 -0.901796 2 C dyz 84 -0.894910 3 C dxz
51 0.882172 2 C dyz 78 0.871992 3 C dxz
138 0.844661 5 C dyz 144 -0.842068 5 C dyz
80 0.648513 3 C dyz 86 -0.624419 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807543D+00
MO Center= 4.6D-01, 4.8D-01, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.056200 5 C s 97 14.808174 4 C s
155 10.258020 6 C s 68 -8.721422 3 C s
184 -6.508336 7 C s 99 -6.283827 4 C py
127 6.181504 5 C px 39 5.735711 2 C s
157 4.551698 6 C py 69 -4.312036 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863977D+00
MO Center= 5.8D-01, -9.1D-02, -7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.310149 6 C s 184 -6.144687 7 C s
185 -4.230911 7 C px 39 3.653902 2 C s
254 3.409715 11 H s 130 -3.221280 5 C s
156 -3.020381 6 C px 244 -2.944802 10 H s
114 -2.739661 4 C dyy 43 -2.461336 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867823D+00
MO Center= 5.6D-01, 3.0D-01, -6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.743622 2 C dxz 202 -1.686815 7 C dyz
142 1.657883 5 C dxz 115 -1.458540 4 C dyz
86 1.449036 3 C dyz 173 1.447384 6 C dyz
71 -1.036474 3 C pz 129 -1.038240 5 C pz
100 0.991432 4 C pz 158 0.980653 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884013D+00
MO Center= 7.6D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.173633 3 C s 39 -5.237289 2 C s
97 -4.720697 4 C s 130 4.406868 5 C s
188 -4.094312 7 C s 122 -3.331538 5 C s
98 3.276215 4 C px 156 3.019881 6 C px
41 -2.930005 2 C py 143 -2.638816 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898548D+00
MO Center= -1.6D-01, 6.3D-01, -6.2D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.272877 5 C dyz 113 -1.069416 4 C dxz
171 1.043131 6 C dxz 84 -0.955792 3 C dxz
200 0.891851 7 C dxz 138 -0.840318 5 C dyz
57 -0.715328 2 C dyz 107 0.702656 4 C dxz
239 0.680053 9 H pz 78 0.664284 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913925D+00
MO Center= 2.6D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.455037 2 C s 68 -10.308669 3 C s
126 -8.754412 5 C s 97 8.527834 4 C s
155 8.556125 6 C s 184 -8.373852 7 C s
70 5.574847 3 C py 40 5.446141 2 C px
127 4.776022 5 C px 264 -4.422588 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925102D+00
MO Center= 4.3D-01, 2.9D-01, -5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.164384 7 C s 39 4.925970 2 C s
186 -4.350437 7 C py 72 -4.141204 3 C s
132 3.770357 5 C py 160 3.752056 6 C px
54 -3.373460 2 C dxy 112 -3.195846 4 C dxy
102 -2.992512 4 C px 40 2.845878 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968459D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685638 2 C dyz 239 0.989093 9 H pz
200 -0.911358 7 C dxz 51 -0.895084 2 C dyz
144 -0.781829 5 C dyz 84 0.764062 3 C dxz
171 -0.660787 6 C dxz 202 0.644053 7 C dyz
86 0.636531 3 C dyz 242 -0.574326 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026636D+00
MO Center= 6.0D-01, 3.4D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.511782 7 C s 39 16.907627 2 C s
68 -13.137394 3 C s 97 13.056079 4 C s
155 12.934255 6 C s 126 -11.959242 5 C s
112 8.459864 4 C dxy 186 -7.615289 7 C py
40 7.497637 2 C px 170 -6.969230 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059440D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.296258 7 C s 72 4.951767 3 C s
132 -4.317421 5 C py 159 -4.269382 6 C s
54 -3.824504 2 C dxy 102 3.428862 4 C px
141 -3.292149 5 C dxy 43 3.026925 2 C s
128 2.691142 5 C py 185 2.700905 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097179D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.676249 10 H pz 269 0.615365 12 H pz
259 0.598491 11 H pz 252 -0.554692 10 H pz
80 -0.477139 3 C dyz 272 -0.470484 12 H pz
86 0.448063 3 C dyz 262 -0.450129 11 H pz
136 -0.427275 5 C dxz 109 -0.397790 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138424D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.816715 10 H pz 252 -0.729138 10 H pz
269 -0.709814 12 H pz 142 -0.695835 5 C dxz
136 0.682674 5 C dxz 272 0.626928 12 H pz
86 0.612947 3 C dyz 80 -0.577374 3 C dyz
78 0.430034 3 C dxz 84 -0.408477 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163380D+00
MO Center= 1.5D+00, 9.7D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857497 11 H pz 115 0.809782 4 C dyz
262 -0.796223 11 H pz 109 -0.717555 4 C dyz
279 -0.641027 13 H pz 167 -0.577585 6 C dyz
173 0.578988 6 C dyz 282 0.570397 13 H pz
86 -0.395186 3 C dyz 113 0.366361 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182003D+00
MO Center= -6.3D-01, 4.9D-01, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.480351 2 C s 68 6.533106 3 C s
130 6.150046 5 C s 155 -5.441631 6 C s
97 -4.972621 4 C s 126 4.778867 5 C s
39 -4.031820 2 C s 188 -3.676541 7 C s
101 -3.541740 4 C s 159 -3.149120 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189630D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.827044 13 H pz 282 -0.758970 13 H pz
142 -0.666569 5 C dxz 269 -0.648005 12 H pz
272 0.638615 12 H pz 173 -0.590412 6 C dyz
158 0.536175 6 C pz 129 -0.520144 5 C pz
167 0.505100 6 C dyz 136 0.478895 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211878D+00
MO Center= 1.7D-01, 1.8D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.063234 2 C s 126 -11.589526 5 C s
68 -10.665454 3 C s 155 10.361267 6 C s
184 -9.304083 7 C s 97 9.190107 4 C s
159 -5.270570 6 C s 70 4.498866 3 C py
40 4.185288 2 C px 43 4.133925 2 C s
Vector 230 Occ=0.000000D+00 E= 4.249996D+00
MO Center= 3.1D-01, 7.8D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.916527 4 C s 184 -5.162636 7 C s
254 5.064205 11 H s 68 -5.014841 3 C s
93 -4.173858 4 C s 112 -3.903038 4 C dxy
114 -3.840747 4 C dyy 39 3.567535 2 C s
43 3.472347 2 C s 101 -3.129942 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266288D+00
MO Center= 7.1D-01, 4.5D-01, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.682570 4 C s 126 -3.669768 5 C s
264 -3.628891 12 H s 140 3.353784 5 C dxx
254 2.878389 11 H s 114 -2.747441 4 C dyy
244 2.747313 10 H s 274 -2.607539 13 H s
122 2.512941 5 C s 83 2.241600 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286742D+00
MO Center= 6.5D-01, 4.9D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.871400 6 C s 126 8.637021 5 C s
184 7.489342 7 C s 39 -5.428727 2 C s
97 -5.226685 4 C s 274 -5.193326 13 H s
188 4.973498 7 C s 140 -4.574935 5 C dxx
151 4.400513 6 C s 264 4.418316 12 H s
Vector 233 Occ=0.000000D+00 E= 4.325965D+00
MO Center= 3.4D-01, 1.8D-01, -4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.252626 4 C s 68 4.857297 3 C s
184 3.884867 7 C s 170 3.725721 6 C dxy
159 -3.458578 6 C s 101 3.049869 4 C s
126 2.920271 5 C s 39 -2.852853 2 C s
155 -2.839048 6 C s 199 2.572300 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373943D+00
MO Center= 9.0D-01, 7.1D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.082797 4 C s 68 -7.118477 3 C s
43 5.281285 2 C s 101 -5.110038 4 C s
64 4.176646 3 C s 93 -4.029710 4 C s
126 -4.043089 5 C s 155 3.982436 6 C s
184 -3.938027 7 C s 82 3.465021 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406964D+00
MO Center= -2.3D-01, 6.3D-01, 1.9D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.323076 3 C s 126 7.774049 5 C s
39 -5.667188 2 C s 155 -5.535406 6 C s
97 -5.114206 4 C s 130 -3.552147 5 C s
93 3.093462 4 C s 41 -3.027037 2 C py
122 -2.800212 5 C s 70 -2.463412 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426577D+00
MO Center= 1.6D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.330784 4 C s 128 -4.588580 5 C py
126 -4.275249 5 C s 72 -4.052688 3 C s
99 -4.056196 4 C py 143 3.015698 5 C dyy
93 -2.708848 4 C s 111 -2.711712 4 C dxx
102 -2.603193 4 C px 132 2.543144 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433558D+00
MO Center= -8.0D-01, 1.1D+00, 5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.581117 3 C s 101 -4.474767 4 C s
39 -3.422714 2 C s 40 -3.309246 2 C px
69 2.948436 3 C px 10 -2.712619 1 O s
43 2.538807 2 C s 98 2.541199 4 C px
170 -2.478670 6 C dxy 184 2.262362 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508905D+00
MO Center= 4.7D-01, 4.2D-01, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.477208 2 C s 159 -7.306894 6 C s
155 5.984335 6 C s 188 -5.700250 7 C s
39 -5.353477 2 C s 126 -5.004536 5 C s
130 5.010797 5 C s 128 4.466682 5 C py
41 -4.442047 2 C py 170 -4.395833 6 C dxy
Vector 239 Occ=0.000000D+00 E= 4.535480D+00
MO Center= 7.6D-01, 7.3D-02, -8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.538827 3 C s 41 -4.629277 2 C py
130 -4.625149 5 C s 128 4.416510 5 C py
274 4.223389 13 H s 83 4.162742 3 C dxy
185 4.134395 7 C px 98 -4.081251 4 C px
69 -3.779074 3 C px 73 3.787535 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580536D+00
MO Center= 4.7D-01, 7.7D-02, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.043312 11 H s 112 -5.215219 4 C dxy
114 -5.154125 4 C dyy 264 -4.285797 12 H s
140 4.181840 5 C dxx 244 -4.023708 10 H s
184 -3.982076 7 C s 83 -3.815505 3 C dxy
85 3.300522 3 C dyy 159 -3.122601 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730254D+00
MO Center= 3.2D-01, 2.4D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.535465 7 C s 39 7.466009 2 C s
56 -7.090945 2 C dyy 93 -6.193565 4 C s
122 6.222334 5 C s 199 -6.036397 7 C dxy
64 5.845205 3 C s 151 -5.563839 6 C s
126 -5.482717 5 C s 68 -5.417881 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839245D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.895268 4 C s 126 2.654217 5 C s
244 2.600395 10 H s 159 2.473848 6 C s
264 -2.364841 12 H s 83 2.152215 3 C dxy
188 -2.159296 7 C s 68 -2.041494 3 C s
160 -2.004299 6 C px 189 -1.923993 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881901D+00
MO Center= 4.1D-01, 7.9D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.639928 3 C s 188 -4.732510 7 C s
155 -4.470595 6 C s 43 4.334435 2 C s
130 4.112056 5 C s 170 3.695248 6 C dxy
83 -3.309757 3 C dxy 40 -2.492100 2 C px
101 -2.481559 4 C s 274 2.224707 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068996D+00
MO Center= 9.2D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.960814 6 C dxy 39 -2.195935 2 C s
274 1.993413 13 H s 264 -1.955048 12 H s
35 1.743337 2 C s 199 1.734064 7 C dxy
130 -1.689335 5 C s 254 -1.684510 11 H s
101 -1.625002 4 C s 85 -1.562219 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187599D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517133 1 O pz 5 -1.221429 1 O pz
13 -1.071341 1 O pz 46 -0.771513 2 C pz
17 0.548357 1 O pz 212 0.387022 8 O pz
75 0.374551 3 C pz 191 0.339157 7 C pz
208 -0.326091 8 O pz 42 0.304575 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231099D+00
MO Center= 4.9D-01, 5.6D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.589866 2 C s 159 -4.992835 6 C s
189 2.071245 7 C px 37 -1.926380 2 C py
54 -1.841985 2 C dxy 66 -1.632558 3 C py
190 -1.401338 7 C py 131 -1.355839 5 C px
199 1.295896 7 C dxy 74 1.236737 3 C py
Vector 247 Occ=0.000000D+00 E= 5.256377D+00
MO Center= 9.8D-01, 9.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.151510 5 C s 73 -1.670719 3 C px
161 -1.651411 6 C py 131 -1.467376 5 C px
65 1.453834 3 C px 83 -1.403045 3 C dxy
94 1.383864 4 C px 74 1.281053 3 C py
112 -1.284497 4 C dxy 64 1.200263 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314618D+00
MO Center= -8.5D-01, -1.9D+00, 5.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541871 8 O pz 191 -1.344244 7 C pz
208 -1.231546 8 O pz 46 1.081830 2 C pz
216 -1.059678 8 O pz 220 0.708262 8 O pz
162 0.689789 6 C pz 75 -0.549319 3 C pz
9 -0.430554 1 O pz 187 0.414146 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363788D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.147745 2 C s 114 -3.853808 4 C dyy
159 -3.648905 6 C s 140 3.318617 5 C dxx
254 2.939127 11 H s 83 -2.600158 3 C dxy
85 2.494476 3 C dyy 170 2.501177 6 C dxy
264 -2.324146 12 H s 93 -2.250266 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383447D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.020705 5 C dxx 112 3.817795 4 C dxy
264 3.262286 12 H s 254 -2.952738 11 H s
172 2.847311 6 C dyy 43 2.512024 2 C s
159 -2.445280 6 C s 122 -2.134366 5 C s
141 -2.055523 5 C dxy 114 2.039068 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641318D+00
MO Center= -5.0D-01, -1.5D+00, 2.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.872011 7 C s 43 4.086345 2 C s
185 -3.923038 7 C px 189 3.732914 7 C px
159 -3.670261 6 C s 41 3.582190 2 C py
160 3.478390 6 C px 72 -3.385671 3 C s
156 -3.288529 6 C px 155 2.369735 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904694D+00
MO Center= -1.9D+00, 3.1D-01, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.914746 7 C s 186 3.122590 7 C py
40 -2.983256 2 C px 155 -2.760080 6 C s
68 2.688266 3 C s 188 -2.651427 7 C s
39 -2.461554 2 C s 83 -2.390110 3 C dxy
43 2.340712 2 C s 69 2.107812 3 C px
Vector 253 Occ=0.000000D+00 E= 6.271125D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.106465 3 C dxy 72 2.031404 3 C s
188 -1.969489 7 C s 56 -1.862639 2 C dyy
68 -1.859876 3 C s 159 1.826987 6 C s
101 -1.621898 4 C s 7 -1.439020 1 O px
97 1.394417 4 C s 8 1.367627 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535209D+00
MO Center= -7.7D-01, -1.5D+00, 5.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.618974 3 C s 199 -4.518544 7 C dxy
39 4.276587 2 C s 101 4.014498 4 C s
155 3.902045 6 C s 43 -3.712168 2 C s
184 -3.341389 7 C s 40 3.306549 2 C px
170 -2.991443 6 C dxy 126 -2.851447 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037679D+00
MO Center= -1.4D+00, -1.1D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.322822 8 O dxz 22 1.268445 1 O dyz
28 -0.752380 1 O dyz 225 -0.677205 8 O dyz
229 -0.675155 8 O dxz 231 0.341286 8 O dyz
200 0.298631 7 C dxz 242 0.178415 9 H pz
171 0.163007 6 C dxz 13 -0.136553 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069539D+00
MO Center= -1.6D+00, -7.0D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.475768 1 O dyz 223 -0.976593 8 O dxz
28 -0.911638 1 O dyz 225 0.758779 8 O dyz
57 0.562564 2 C dyz 229 0.519534 8 O dxz
20 0.409732 1 O dxz 231 -0.409969 8 O dyz
200 -0.395394 7 C dxz 84 0.302269 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094257D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.852076 1 O dxz 26 -1.186254 1 O dxz
55 -0.567808 2 C dxz 223 0.460082 8 O dxz
22 -0.376169 1 O dyz 225 0.314535 8 O dyz
229 -0.255675 8 O dxz 28 0.249401 1 O dyz
13 -0.241694 1 O pz 86 -0.235018 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143564D+00
MO Center= -7.6D-01, -2.1D+00, 5.0D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.338712 7 C dxy 170 1.883527 6 C dxy
130 1.461001 5 C s 56 1.437104 2 C dyy
68 -1.193569 3 C s 126 -1.170304 5 C s
83 -1.145051 3 C dxy 198 -1.083547 7 C dxx
112 -1.035082 4 C dxy 226 0.947678 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295786D+00
MO Center= -8.7D-01, -1.9D+00, 5.9D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.690398 8 O dyz 231 -1.222226 8 O dyz
223 0.934801 8 O dxz 202 -0.850936 7 C dyz
229 -0.674915 8 O dxz 55 0.550433 2 C dxz
20 -0.539240 1 O dxz 200 -0.495541 7 C dxz
216 -0.476437 8 O pz 26 0.432271 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398428D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.180093 1 O s 184 -1.735474 7 C s
54 1.643292 2 C dxy 12 1.585721 1 O py
188 1.495871 7 C s 234 -1.368580 9 H s
19 -1.347922 1 O dxy 39 -1.331614 2 C s
101 -1.302910 4 C s 25 1.193980 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507889D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.601541 1 O s 40 2.156089 2 C px
35 -2.052845 2 C s 68 -1.954897 3 C s
11 1.804901 1 O px 53 -1.784698 2 C dxx
244 -1.557207 10 H s 130 1.500970 5 C s
85 1.435416 3 C dyy 64 1.395466 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571286D+00
MO Center= -1.2D+00, -1.3D+00, 9.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.561754 6 C s 54 2.493115 2 C dxy
201 1.561364 7 C dyy 43 -1.373589 2 C s
101 -1.319451 4 C s 155 -1.220030 6 C s
198 -1.214891 7 C dxx 39 1.135924 2 C s
25 1.129275 1 O dxy 19 -1.111919 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634949D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.670239 8 O s 184 3.814161 7 C s
155 -3.426834 6 C s 39 -3.234594 2 C s
10 -3.107287 1 O s 186 3.103181 7 C py
43 -2.474120 2 C s 101 2.429714 4 C s
126 2.154526 5 C s 234 2.045899 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721540D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.844935 8 O s 68 6.112224 3 C s
155 -5.724993 6 C s 39 -5.597570 2 C s
184 4.868247 7 C s 40 -4.584701 2 C px
186 4.310037 7 C py 130 -3.996660 5 C s
10 -3.872511 1 O s 188 3.716082 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777764D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.825078 4 C s 64 3.604916 3 C s
122 3.537657 5 C s 39 2.830907 2 C s
97 2.734968 4 C s 151 2.481165 6 C s
126 2.240022 5 C s 155 2.074767 6 C s
101 1.971061 4 C s 35 1.853582 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883134D+00
MO Center= 4.7D-01, 3.6D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.945469 3 C s 39 3.863089 2 C s
151 -3.477930 6 C s 122 -3.294649 5 C s
35 3.231243 2 C s 126 -2.847332 5 C s
68 2.103717 3 C s 155 -1.914676 6 C s
81 -1.706569 3 C dzz 76 -1.692200 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932125D+00
MO Center= 2.8D-01, -2.0D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.661027 7 C s 93 -3.221594 4 C s
39 3.068639 2 C s 184 2.869946 7 C s
151 2.801341 6 C s 35 2.680914 2 C s
155 2.588082 6 C s 101 2.385866 4 C s
188 2.306677 7 C s 195 -2.087802 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090100D+00
MO Center= 5.7D-01, 1.5D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.074751 7 C s 188 -5.457136 7 C s
97 5.143157 4 C s 101 -4.582674 4 C s
39 -3.644432 2 C s 180 3.459292 7 C s
93 3.275894 4 C s 43 3.197356 2 C s
155 -3.109547 6 C s 130 3.029683 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134028D+00
MO Center= 4.9D-01, 3.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.156573 6 C s 43 -6.018527 2 C s
68 -5.929591 3 C s 39 5.667861 2 C s
130 -5.684317 5 C s 155 -4.766391 6 C s
126 4.458036 5 C s 72 3.679143 3 C s
64 -2.876158 3 C s 45 2.840205 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231452D+00
MO Center= 6.8D-01, 3.3D-01, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.850914 4 C s 126 -6.818808 5 C s
68 -6.764640 3 C s 184 -6.727745 7 C s
155 6.455889 6 C s 39 6.359948 2 C s
130 3.095425 5 C s 101 -2.858200 4 C s
188 -2.779224 7 C s 43 2.606383 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791320D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.813763 1 O s 10 5.399728 1 O s
43 3.877849 2 C s 209 3.683034 8 O s
159 -3.043188 6 C s 213 3.050734 8 O s
18 -2.917688 1 O dxx 23 -2.926237 1 O dzz
21 -2.908004 1 O dyy 14 -2.803602 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808515D+01
MO Center= -1.1D+00, -1.6D+00, 7.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.600850 8 O s 209 6.486939 8 O s
39 -4.927553 2 C s 10 -4.446721 1 O s
184 4.292815 7 C s 155 -3.996331 6 C s
68 3.673933 3 C s 6 -3.446208 1 O s
186 3.414927 7 C py 126 3.078773 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478982D+01
MO Center= 7.7D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.160545 2 C s 151 2.987744 6 C s
155 2.969382 6 C s 93 2.925238 4 C s
64 2.681520 3 C s 122 2.682564 5 C s
97 2.659134 4 C s 68 2.534570 3 C s
126 2.529449 5 C s 184 2.377350 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594810D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.576028 4 C s 155 -5.076021 6 C s
151 -4.216980 6 C s 93 3.823208 4 C s
101 -3.729104 4 C s 188 -3.441811 7 C s
147 3.128120 6 C s 89 -2.949851 4 C s
159 2.812399 6 C s 64 2.236470 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599936D+01
MO Center= 2.1D-01, 7.8D-01, -3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.499117 6 C s 68 6.135948 3 C s
184 -5.594325 7 C s 155 4.543874 6 C s
64 4.367087 3 C s 72 -4.088102 3 C s
101 4.063497 4 C s 60 -3.446752 3 C s
126 -3.337139 5 C s 97 -3.317057 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603568D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.350451 5 C s 43 5.846680 2 C s
130 5.627880 5 C s 184 5.458590 7 C s
122 -4.394150 5 C s 188 -4.164319 7 C s
180 3.663604 7 C s 118 3.445118 5 C s
39 -3.097491 2 C s 176 -2.911816 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613830D+01
MO Center= -1.1D-01, 2.8D-01, -9.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.969411 2 C s 130 -6.044898 5 C s
188 5.405832 7 C s 43 -5.350229 2 C s
35 4.419973 2 C s 31 -3.603470 2 C s
155 -3.303119 6 C s 101 3.085359 4 C s
53 -2.868105 2 C dxx 97 -2.853465 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666189D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.167187 2 C s 184 -4.904876 7 C s
68 -4.303142 3 C s 64 -3.171988 3 C s
35 3.132534 2 C s 155 2.937367 6 C s
180 -2.823973 7 C s 151 2.775213 6 C s
97 2.734586 4 C s 122 -2.729334 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725281D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.475698 8 O s 209 3.864926 8 O s
6 3.593168 1 O s 10 3.522785 1 O s
205 -3.252956 8 O s 43 3.202920 2 C s
2 -2.863435 1 O s 159 -2.627360 6 C s
14 -2.307266 1 O s 188 2.156212 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813083D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.279621 8 O s 10 6.240271 1 O s
39 5.604769 2 C s 184 -4.346703 7 C s
43 4.080268 2 C s 68 -4.075483 3 C s
155 4.074178 6 C s 6 3.857131 1 O s
186 -3.385038 7 C py 40 3.351310 2 C px
center of mass
--------------
x = -0.06309733 y = -0.07761202 z = -0.03078648
moments of inertia (a.u.)
------------------
603.024383010748 -101.008078532944 63.794879991853
-101.008078532944 728.652822200194 9.456954923018
63.794879991853 9.456954923018 1320.418413928753
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304953 0.283845 0.283845 -0.262736
1 0 1 0 2.098862 1.027282 1.027282 0.044298
1 0 0 1 0.007596 1.029858 1.029858 -2.052121
2 2 0 0 -42.725710 -222.147679 -222.147679 401.569648
2 1 1 0 -7.551157 -26.923666 -26.923666 46.296175
2 1 0 1 0.243803 17.825425 17.825425 -35.407048
2 0 2 0 -48.027172 -188.374372 -188.374372 328.721573
2 0 1 1 0.598302 2.490843 2.490843 -4.383383
2 0 0 2 -39.977444 -21.587599 -21.587599 3.197755
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170962 0.460382 0.330453 0.000015 -0.000007 -0.000004
2 C -1.549825 0.524008 0.099494 -0.000010 0.000041 0.000030
3 C -0.271279 2.795296 -0.015162 -0.000060 -0.000058 0.000018
4 C 2.372080 2.904597 -0.247727 0.000047 0.000004 -0.000027
5 C 3.682642 0.624718 -0.361068 0.000001 0.000032 0.000037
6 C 2.416337 -1.675412 -0.248991 -0.000062 -0.000023 -0.000060
7 C -0.277997 -1.902322 -0.010513 0.000032 -0.000030 -0.000033
8 O -1.444958 -3.987519 0.095470 -0.000001 0.000010 0.000030
9 H -4.739366 2.184367 0.378780 -0.000002 0.000002 -0.000002
10 H -1.353355 4.544691 0.078097 0.000015 0.000017 -0.000013
11 H 3.337446 4.705361 -0.333427 -0.000016 0.000003 0.000005
12 H 5.727087 0.637462 -0.540056 0.000010 -0.000013 0.000015
13 H 3.461073 -3.435797 -0.339099 0.000032 0.000023 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.04 |
----------------------------------------
| WALL | 0.00 | 6.92 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -382.25276825 -2.0D-07 0.00003 0.00001 0.00062 0.00233 1411.7
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 1.39283 -0.00001
2 Stretch 1 9 0.96094 0.00001
3 Stretch 2 3 1.38059 -0.00003
4 Stretch 2 7 1.45083 0.00002
5 Stretch 3 4 1.40540 0.00003
6 Stretch 3 10 1.08964 0.00001
7 Stretch 4 5 1.39288 -0.00001
8 Stretch 4 11 1.08217 -0.00001
9 Stretch 5 6 1.39071 0.00001
10 Stretch 5 12 1.08603 0.00001
11 Stretch 6 7 1.43638 -0.00001
12 Stretch 6 13 1.08430 -0.00000
13 Stretch 7 8 1.26573 -0.00001
14 Bend 1 2 3 120.85923 0.00000
15 Bend 1 2 7 116.36520 0.00000
16 Bend 2 1 9 106.92375 -0.00000
17 Bend 2 3 4 121.83273 0.00001
18 Bend 2 3 10 118.69252 0.00001
19 Bend 2 7 6 112.95507 -0.00000
20 Bend 2 7 8 122.91618 -0.00001
21 Bend 3 2 7 122.77557 -0.00000
22 Bend 3 4 5 117.62553 -0.00000
23 Bend 3 4 11 120.64763 -0.00000
24 Bend 4 3 10 119.47475 -0.00002
25 Bend 4 5 6 121.08685 -0.00000
26 Bend 4 5 12 119.62845 0.00001
27 Bend 5 4 11 121.72683 0.00001
28 Bend 5 6 7 123.72422 0.00001
29 Bend 5 6 13 120.28998 -0.00002
30 Bend 6 5 12 119.28470 -0.00001
31 Bend 6 7 8 124.12875 0.00001
32 Bend 7 6 13 115.98576 0.00002
33 Torsion 1 2 3 4 179.99007 -0.00000
34 Torsion 1 2 3 10 -0.01591 -0.00000
35 Torsion 1 2 7 6 179.97868 -0.00000
36 Torsion 1 2 7 8 -0.04074 -0.00001
37 Torsion 2 3 4 5 0.00779 0.00000
38 Torsion 2 3 4 11 -179.96904 0.00000
39 Torsion 2 7 6 5 0.05806 0.00001
40 Torsion 2 7 6 13 179.98477 -0.00001
41 Torsion 3 2 1 9 0.00684 -0.00000
42 Torsion 3 2 7 6 -0.01819 0.00000
43 Torsion 3 2 7 8 179.96239 -0.00001
44 Torsion 3 4 5 6 0.03101 0.00001
45 Torsion 3 4 5 12 -179.97363 0.00001
46 Torsion 4 3 2 7 -0.01319 -0.00001
47 Torsion 4 5 6 7 -0.06739 -0.00001
48 Torsion 4 5 6 13 -179.99109 0.00000
49 Torsion 5 4 3 10 -179.98618 -0.00000
50 Torsion 5 6 7 8 -179.92224 0.00001
51 Torsion 6 5 4 11 -179.99242 0.00000
52 Torsion 7 2 1 9 -179.99010 0.00000
53 Torsion 7 2 3 10 179.98082 -0.00001
54 Torsion 7 6 5 12 179.93724 -0.00001
55 Torsion 8 7 6 13 0.00446 0.00000
56 Torsion 10 3 4 11 0.03699 0.00000
57 Torsion 11 4 5 12 0.00294 0.00000
58 Torsion 12 5 6 13 0.01355 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11922E-06
Largest S eigenvalue : 6.77801E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 355.6
Time prior to 1st pass: 355.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527680909 -7.19D+02 4.47D-05 1.35D-06 357.2
d= 0,ls=0.0,diis 2 -382.2527683199 -2.29D-07 4.37D-06 2.55D-08 358.9
Total DFT energy = -382.252768319852
One electron energy = -1198.370925405653
Coulomb energy = 530.867781137486
Exchange-Corr. energy = -51.869579637390
Nuclear repulsion energy = 337.119955585705
Numeric. integr. density = 57.999997202961
Total iterative time = 3.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899665D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463273 1 O s
10 0.038674 1 O s 43 0.030292 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887389D+01
MO Center= -7.6D-01, -2.1D+00, 5.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045659 8 O s 39 -0.025810 2 C s
155 -0.025108 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005323D+01
MO Center= -8.2D-01, 2.8D-01, 5.3D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565172 2 C s 31 0.452669 2 C s
39 0.059323 2 C s 35 0.033841 2 C s
188 0.028783 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004253D+01
MO Center= -1.5D-01, -1.0D+00, -5.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565187 7 C s 176 0.452860 7 C s
184 0.050972 7 C s 180 0.034686 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001405D+01
MO Center= -1.4D-01, 1.5D+00, -7.9D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565037 3 C s 60 0.452624 3 C s
159 -0.045695 6 C s 68 0.042187 3 C s
64 0.038589 3 C s 155 0.027499 6 C s
101 0.026807 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000837D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564624 5 C s 118 0.452360 5 C s
126 0.046947 5 C s 130 -0.043949 5 C s
43 -0.042236 2 C s 122 0.036790 5 C s
188 0.030459 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000159D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564562 4 C s 89 0.452280 4 C s
97 0.044110 4 C s 93 0.037947 4 C s
188 -0.035158 7 C s 101 -0.033358 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987019D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044438 6 C s 151 0.036802 6 C s
159 -0.025319 6 C s
Vector 9 Occ=2.000000D+00 E=-8.944390D-01
MO Center= -2.0D+00, 3.8D-01, 1.6D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508262 1 O s 10 0.350024 1 O s
2 -0.172165 1 O s 35 0.129440 2 C s
39 0.123462 2 C s 1 -0.111609 1 O s
233 0.093469 9 H s 40 0.069974 2 C px
68 -0.067647 3 C s 36 -0.066519 2 C px
Vector 10 Occ=2.000000D+00 E=-7.910909D-01
MO Center= -5.7D-01, -1.7D+00, 3.3D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459594 8 O s 213 0.358359 8 O s
180 0.208368 7 C s 184 0.168585 7 C s
205 -0.159282 8 O s 204 -0.103278 8 O s
176 -0.097314 7 C s 39 -0.092869 2 C s
211 0.090843 8 O py 151 0.084587 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677405D-01
MO Center= 6.9D-01, 6.0D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248577 4 C s 64 0.245085 3 C s
122 0.238551 5 C s 151 0.168885 6 C s
35 0.156953 2 C s 209 -0.107653 8 O s
97 0.097181 4 C s 213 -0.097491 8 O s
89 -0.093874 4 C s 60 -0.089925 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705684D-01
MO Center= 6.0D-01, 4.0D-01, -7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268736 3 C s 122 -0.263514 5 C s
151 -0.238679 6 C s 35 0.210367 2 C s
155 -0.108770 6 C s 68 0.107596 3 C s
6 -0.101597 1 O s 60 -0.101998 3 C s
118 0.097210 5 C s 126 -0.095922 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433278D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272158 4 C s 35 -0.219100 2 C s
180 -0.219053 7 C s 151 -0.180159 6 C s
209 0.161370 8 O s 213 0.145282 8 O s
39 -0.110420 2 C s 155 -0.110008 6 C s
89 -0.100769 4 C s 182 -0.097028 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537032D-01
MO Center= -3.1D-01, 3.1D-01, 7.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210027 2 C s 151 0.194717 6 C s
64 0.188198 3 C s 68 0.157157 3 C s
35 -0.155181 2 C s 189 0.155050 7 C px
188 0.149237 7 C s 7 -0.138579 1 O px
159 -0.135476 6 C s 8 0.130026 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160031D-01
MO Center= 5.5D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226369 7 C s 93 0.201876 4 C s
122 -0.195324 5 C s 65 0.125120 3 C px
152 -0.124029 6 C px 37 -0.121785 2 C py
209 -0.121848 8 O s 213 -0.104623 8 O s
264 -0.104517 12 H s 35 -0.102967 2 C s
Vector 16 Occ=2.000000D+00 E=-3.714888D-01
MO Center= -2.3D-01, 4.8D-01, 1.1D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161020 1 O px 36 -0.150015 2 C px
151 0.146535 6 C s 8 -0.144763 1 O py
130 0.133197 5 C s 66 0.131970 3 C py
234 -0.124953 9 H s 11 0.118580 1 O px
95 0.115674 4 C py 274 0.112976 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204283D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157787 4 C px 123 0.149740 5 C px
180 0.138838 7 C s 65 -0.135031 3 C px
254 0.129332 11 H s 188 0.123008 7 C s
8 0.119111 1 O py 264 0.118543 12 H s
90 0.113174 4 C px 119 0.108059 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006361D-01
MO Center= 6.8D-03, 3.5D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160884 2 C py 66 -0.147065 3 C py
7 0.144463 1 O px 11 0.114863 1 O px
181 0.115090 7 C px 180 -0.113871 7 C s
93 0.112329 4 C s 33 0.111722 2 C py
244 -0.106731 10 H s 62 -0.104474 3 C py
Vector 19 Occ=2.000000D+00 E=-2.639190D-01
MO Center= 5.3D-01, 3.8D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.148987 6 C px 66 0.145439 3 C py
244 0.140691 10 H s 35 -0.131053 2 C s
95 -0.122639 4 C py 274 -0.115506 13 H s
130 0.112689 5 C s 243 0.110624 10 H s
36 -0.107717 2 C px 180 0.106664 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453811D-01
MO Center= -1.1D+00, 1.4D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267585 1 O pz 13 0.231343 1 O pz
38 0.197036 2 C pz 5 0.182891 1 O pz
183 0.130102 7 C pz 34 0.127245 2 C pz
67 0.110128 3 C pz 42 0.108066 2 C pz
179 0.083102 7 C pz 212 0.081809 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434182D-01
MO Center= 4.0D-01, 2.1D-01, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168330 1 O py 153 0.166158 6 C py
10 -0.163342 1 O s 124 -0.138276 5 C py
123 -0.124268 5 C px 159 0.122968 6 C s
6 -0.120423 1 O s 12 0.120396 1 O py
4 0.118368 1 O py 95 0.116807 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213515D-01
MO Center= -8.2D-01, -6.0D-01, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271331 4 C s 188 -0.267935 7 C s
43 0.250872 2 C s 211 -0.206591 8 O py
213 0.195283 8 O s 8 -0.178870 1 O py
209 0.150731 8 O s 215 -0.150082 8 O py
10 0.145681 1 O s 207 -0.145324 8 O py
Vector 23 Occ=2.000000D+00 E=-1.961027D-01
MO Center= 8.0D-01, -4.2D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152433 4 C px 181 0.148780 7 C px
123 0.145276 5 C px 65 0.140482 3 C px
152 -0.132416 6 C px 156 -0.123332 6 C px
264 0.120238 12 H s 7 0.117487 1 O px
211 -0.113954 8 O py 274 -0.112536 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813192D-01
MO Center= -6.7D-02, -4.4D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167552 7 C py 211 -0.166895 8 O py
37 -0.150487 2 C py 213 0.143424 8 O s
210 -0.134444 8 O px 124 0.132038 5 C py
153 -0.130272 6 C py 207 -0.119188 8 O py
215 -0.119307 8 O py 178 0.116526 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793622D-01
MO Center= -3.6D-01, -1.3D-01, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270131 1 O pz 13 0.244121 1 O pz
5 0.185438 1 O pz 125 -0.141865 5 C pz
183 -0.142482 7 C pz 154 -0.140050 6 C pz
212 -0.128432 8 O pz 96 -0.113786 4 C pz
216 -0.108989 8 O pz 158 -0.102912 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433714D-01
MO Center= 2.0D-01, -2.8D-01, -3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241980 8 O pz 216 0.214031 8 O pz
96 -0.184288 4 C pz 183 0.171144 7 C pz
208 0.166322 8 O pz 67 -0.144944 3 C pz
100 -0.138886 4 C pz 125 -0.127625 5 C pz
92 -0.121816 4 C pz 71 -0.114925 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.368406D-02
MO Center= 3.8D-01, 3.6D-01, -5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219421 3 C pz 71 0.197263 3 C pz
125 -0.193747 5 C pz 154 -0.185618 6 C pz
129 -0.173573 5 C pz 9 -0.164490 1 O pz
13 -0.159107 1 O pz 158 -0.156443 6 C pz
63 0.146385 3 C pz 38 0.140020 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.376004D-02
MO Center= -5.7D-01, -1.8D+00, 3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.997228 2 C s 159 -0.917777 6 C s
189 0.459612 7 C px 210 0.343777 8 O px
214 0.334465 8 O px 190 -0.279244 7 C py
160 0.256705 6 C px 72 -0.241661 3 C s
206 0.240541 8 O px 130 0.218734 5 C s
Vector 29 Occ=2.000000D+00 E=-6.392569D-03
MO Center= 8.3D-02, -3.8D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248643 8 O pz 216 0.237822 8 O pz
100 0.203579 4 C pz 42 -0.197319 2 C pz
96 0.192791 4 C pz 38 -0.177285 2 C pz
158 -0.174890 6 C pz 208 0.171417 8 O pz
154 -0.164544 6 C pz 162 -0.146324 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472290D-02
MO Center= -7.9D-01, 3.3D+00, 4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.851920 2 C s 246 -3.578388 10 H s
130 3.243332 5 C s 256 -2.438766 11 H s
159 -2.402034 6 C s 74 2.055213 3 C py
101 1.889533 4 C s 73 -1.603142 3 C px
72 1.455892 3 C s 188 -1.377260 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050283D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.003440 7 C s 159 5.518730 6 C s
130 4.359959 5 C s 160 -3.986879 6 C px
266 -3.851124 12 H s 189 -3.673705 7 C px
256 -3.673060 11 H s 72 3.054740 3 C s
43 -2.926278 2 C s 131 2.923307 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189235D-01
MO Center= 2.0D+00, 9.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.953416 7 C s 43 -7.629016 2 C s
256 5.870943 11 H s 101 5.756442 4 C s
102 -5.578993 4 C px 131 5.357143 5 C px
266 -5.370869 12 H s 130 -4.361276 5 C s
103 -4.204658 4 C py 72 -4.060290 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350550D-01
MO Center= 1.1D+00, -6.3D-02, -1.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.297141 2 C s 159 -10.390433 6 C s
130 9.842565 5 C s 276 -7.731595 13 H s
246 -7.214962 10 H s 161 -6.657405 6 C py
131 -6.129355 5 C px 44 6.003727 2 C px
45 -5.817898 2 C py 73 -5.531820 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493738D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.267834 5 C s 72 7.656719 3 C s
266 -7.031086 12 H s 256 6.978790 11 H s
43 -6.755736 2 C s 103 -6.536369 4 C py
131 6.562787 5 C px 246 -6.092099 10 H s
276 5.783562 13 H s 160 -3.988531 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572121D-01
MO Center= 2.6D-01, 5.3D-01, -4.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.313835 3 C pz 46 -0.759593 2 C pz
162 0.709936 6 C pz 133 -0.510049 5 C pz
104 -0.459139 4 C pz 42 -0.367588 2 C pz
158 0.253234 6 C pz 17 0.221095 1 O pz
38 -0.214388 2 C pz 71 0.201858 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.781944D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.997670 4 C pz 133 -1.579442 5 C pz
75 -0.958055 3 C pz 162 0.452436 6 C pz
187 0.302770 7 C pz 129 -0.246360 5 C pz
100 0.197164 4 C pz 183 0.193344 7 C pz
46 0.188222 2 C pz 125 -0.183957 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852643D-01
MO Center= -6.8D-01, -3.7D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.028625 6 C s 101 -8.088297 4 C s
130 -7.569880 5 C s 44 -5.620298 2 C px
73 5.496494 3 C px 188 4.401249 7 C s
45 3.960966 2 C py 161 3.848583 6 C py
246 3.518756 10 H s 72 3.269726 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888922D-01
MO Center= 1.4D+00, 1.2D+00, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.875201 5 C pz 75 0.624254 3 C pz
46 -0.335304 2 C pz 162 -0.314947 6 C pz
100 -0.309555 4 C pz 104 0.278301 4 C pz
71 -0.211976 3 C pz 191 0.173189 7 C pz
129 -0.149442 5 C pz 158 -0.147674 6 C pz
Vector 39 Occ=0.000000D+00 E= 2.005447D-01
MO Center= -1.6D+00, 5.7D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.192783 4 C s 188 28.789786 7 C s
43 -17.260124 2 C s 159 -15.233950 6 C s
73 -12.687511 3 C px 72 -10.591367 3 C s
130 -10.506447 5 C s 189 9.477509 7 C px
102 -9.114788 4 C px 44 -6.803757 2 C px
Vector 40 Occ=0.000000D+00 E= 2.118152D-01
MO Center= 3.3D-02, 4.3D-01, -2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.034445 2 C s 130 15.796537 5 C s
188 -15.592823 7 C s 101 -11.140857 4 C s
131 -7.587378 5 C px 44 6.185497 2 C px
103 6.058225 4 C py 190 -5.506007 7 C py
102 5.072656 4 C px 256 -4.473133 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126816D-01
MO Center= 6.6D-01, 4.2D-01, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.531484 3 C pz 162 -0.984284 6 C pz
104 -0.624602 4 C pz 129 0.358974 5 C pz
71 -0.327462 3 C pz 133 -0.207353 5 C pz
73 0.122362 3 C px 125 0.119557 5 C pz
46 0.104932 2 C pz 191 0.103127 7 C pz
Vector 42 Occ=0.000000D+00 E= 2.193019D-01
MO Center= 2.3D+00, 1.7D+00, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.243095 7 C s 159 -11.300116 6 C s
72 -10.272032 3 C s 160 9.119194 6 C px
189 7.356930 7 C px 102 -7.238509 4 C px
130 -7.262434 5 C s 256 6.521523 11 H s
266 5.651282 12 H s 132 5.530219 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219361D-01
MO Center= 4.2D-01, 2.9D+00, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.565301 5 C s 43 21.468223 2 C s
188 -20.933727 7 C s 159 -9.942078 6 C s
131 -8.730341 5 C px 103 7.386793 4 C py
246 -6.949443 10 H s 74 6.071083 3 C py
44 5.731124 2 C px 45 -5.500983 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295823D-01
MO Center= -4.0D-02, -6.9D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.237275 2 C pz 104 -0.843773 4 C pz
162 0.504273 6 C pz 191 0.483141 7 C pz
100 0.360732 4 C pz 75 -0.330014 3 C pz
220 -0.271040 8 O pz 158 -0.233718 6 C pz
133 -0.203700 5 C pz 42 -0.188949 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.364860D-01
MO Center= 1.5D+00, 6.3D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.650259 2 C s 159 -18.024506 6 C s
131 -12.431587 5 C px 130 11.499968 5 C s
101 -9.537731 4 C s 188 -9.036049 7 C s
266 8.418633 12 H s 189 7.254562 7 C px
44 6.793283 2 C px 72 -6.732939 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417175D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.668575 5 C s 72 26.469026 3 C s
159 24.441990 6 C s 73 18.368617 3 C px
102 15.237904 4 C px 101 -14.989157 4 C s
160 -12.723666 6 C px 43 -11.582410 2 C s
45 11.313162 2 C py 44 -10.244959 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555242D-01
MO Center= 8.4D-01, -5.7D-02, -9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.873249 4 C pz 133 -2.671169 5 C pz
191 2.421362 7 C pz 46 -1.451607 2 C pz
75 -0.981572 3 C pz 187 -0.446093 7 C pz
100 -0.426066 4 C pz 129 0.411658 5 C pz
220 -0.322941 8 O pz 42 0.265820 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.594384D-01
MO Center= 6.9D-01, 1.1D+00, -8.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.142147 3 C s 43 13.128383 2 C s
74 13.172588 3 C py 103 -13.164176 4 C py
101 -11.243625 4 C s 130 -11.137009 5 C s
246 -7.021878 10 H s 102 6.300252 4 C px
256 6.260875 11 H s 161 -5.843206 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603662D-01
MO Center= 5.7D-01, -3.8D-01, -6.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.262061 2 C s 72 -20.005731 3 C s
189 17.182274 7 C px 101 -16.454168 4 C s
130 15.677657 5 C s 132 15.312122 5 C py
102 -14.098832 4 C px 159 -12.794770 6 C s
160 10.323863 6 C px 190 -6.844172 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635989D-01
MO Center= 9.3D-02, 2.6D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.811047 3 C pz 46 3.630872 2 C pz
104 1.833353 4 C pz 162 -1.603753 6 C pz
133 0.630772 5 C pz 191 -0.517256 7 C pz
71 0.492988 3 C pz 158 0.440641 6 C pz
42 -0.382068 2 C pz 73 -0.340059 3 C px
Vector 51 Occ=0.000000D+00 E= 2.706013D-01
MO Center= 1.3D+00, 4.8D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.161859 2 C s 160 9.965349 6 C px
131 -8.282394 5 C px 276 -7.979103 13 H s
266 7.167251 12 H s 159 -6.569421 6 C s
103 6.347580 4 C py 44 5.398907 2 C px
161 -5.202492 6 C py 256 -5.025219 11 H s
Vector 52 Occ=0.000000D+00 E= 2.751992D-01
MO Center= 4.7D-01, 4.1D-01, -6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.193058 4 C s 159 -13.800470 6 C s
130 -12.175280 5 C s 103 -10.247140 4 C py
72 9.930139 3 C s 43 -9.027248 2 C s
132 -7.481359 5 C py 131 6.209875 5 C px
188 5.771146 7 C s 256 5.732802 11 H s
Vector 53 Occ=0.000000D+00 E= 2.812036D-01
MO Center= 4.4D-01, -5.0D-01, -5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.134581 7 C pz 46 7.480915 2 C pz
162 6.884239 6 C pz 133 -5.894520 5 C pz
75 -5.819198 3 C pz 104 5.237325 4 C pz
220 0.908034 8 O pz 189 -0.712493 7 C px
44 0.655104 2 C px 160 0.590946 6 C px
Vector 54 Occ=0.000000D+00 E= 2.844876D-01
MO Center= 2.9D-01, 2.2D-02, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.879483 5 C s 72 -18.217433 3 C s
102 -9.152972 4 C px 188 -9.080785 7 C s
161 -8.759085 6 C py 159 8.699410 6 C s
131 -8.096256 5 C px 103 7.968283 4 C py
132 7.597090 5 C py 43 -7.502289 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055563D-01
MO Center= 6.1D-01, -2.7D-01, -7.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.112151 6 C s 43 62.289396 2 C s
72 36.211128 3 C s 130 -32.957029 5 C s
102 29.982551 4 C px 189 27.762250 7 C px
132 -25.060436 5 C py 73 16.105252 3 C px
190 -15.623742 7 C py 103 -14.895718 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154446D-01
MO Center= 1.2D+00, -6.6D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.797576 4 C s 188 -49.417752 7 C s
159 -45.287852 6 C s 132 -42.523621 5 C py
130 40.300098 5 C s 160 -37.525600 6 C px
43 -30.658385 2 C s 161 -27.437615 6 C py
73 -15.108003 3 C px 45 -13.730679 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267344D-01
MO Center= 1.1D-01, 1.9D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.016401 4 C s 130 -44.190104 5 C s
188 39.326942 7 C s 43 -26.228353 2 C s
159 -25.809316 6 C s 103 -14.975599 4 C py
72 12.104234 3 C s 132 -9.649351 5 C py
131 9.545216 5 C px 189 8.330884 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385209D-01
MO Center= 1.5D-01, 3.2D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.156410 7 C s 72 -50.160828 3 C s
160 35.147627 6 C px 159 -30.043004 6 C s
132 29.729278 5 C py 102 -28.282191 4 C px
189 27.194123 7 C px 101 18.742237 4 C s
73 -16.925975 3 C px 161 13.221116 6 C py
Vector 59 Occ=0.000000D+00 E= 3.458019D-01
MO Center= 1.0D-01, 4.2D-01, -2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.191443 5 C s 43 43.084634 2 C s
159 -32.862360 6 C s 72 -29.754794 3 C s
188 -27.833233 7 C s 73 -21.554088 3 C px
44 19.652618 2 C px 45 -17.388173 2 C py
131 -11.624933 5 C px 103 11.416666 4 C py
Vector 60 Occ=0.000000D+00 E= 3.497930D-01
MO Center= 4.7D-01, -1.1D-02, -6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.320360 5 C pz 104 2.186888 4 C pz
162 1.878531 6 C pz 75 -1.778186 3 C pz
46 0.848704 2 C pz 191 -0.711220 7 C pz
158 -0.693541 6 C pz 187 0.670406 7 C pz
129 0.650330 5 C pz 71 0.621344 3 C pz
Vector 61 Occ=0.000000D+00 E= 3.626128D-01
MO Center= -4.1D-01, 8.6D-01, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.599638 7 C s 43 50.476741 2 C s
101 -38.833370 4 C s 72 21.547700 3 C s
130 18.689883 5 C s 102 17.510205 4 C px
73 15.147094 3 C px 44 14.312042 2 C px
159 -13.060694 6 C s 132 -11.295534 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811173D-01
MO Center= -1.7D+00, -1.3D-01, 1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.722522 2 C pz 17 -2.192391 1 O pz
75 -1.697395 3 C pz 191 -1.219118 7 C pz
13 0.561403 1 O pz 220 -0.558089 8 O pz
104 0.465771 4 C pz 133 -0.462971 5 C pz
162 0.365941 6 C pz 44 0.315696 2 C px
Vector 63 Occ=0.000000D+00 E= 3.947240D-01
MO Center= -8.5D-02, 5.3D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.665578 7 C s 72 34.919768 3 C s
73 21.949321 3 C px 102 18.923540 4 C px
132 -17.874224 5 C py 160 -17.067801 6 C px
101 -15.742096 4 C s 43 14.192286 2 C s
161 -9.826933 6 C py 189 -8.458950 7 C px
Vector 64 Occ=0.000000D+00 E= 4.129861D-01
MO Center= 3.5D-01, 1.0D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.040326 7 C s 72 -28.506484 3 C s
43 -25.709852 2 C s 132 25.426248 5 C py
102 -22.757420 4 C px 159 20.115080 6 C s
160 19.052935 6 C px 130 -14.107736 5 C s
74 -11.105196 3 C py 44 -6.436376 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160330D-01
MO Center= 9.8D-01, 1.1D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.813888 4 C s 102 -13.573067 4 C px
159 -13.272131 6 C s 73 -12.701349 3 C px
43 -12.078238 2 C s 131 10.903663 5 C px
72 -10.585793 3 C s 130 9.844154 5 C s
188 9.271961 7 C s 256 8.413219 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225412D-01
MO Center= -3.0D-01, 1.4D+00, 5.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.806698 5 C s 103 20.226854 4 C py
188 -18.610984 7 C s 74 -16.860875 3 C py
72 -14.987609 3 C s 159 14.123465 6 C s
189 -10.781670 7 C px 256 -9.176090 11 H s
160 -9.049559 6 C px 43 -8.445489 2 C s
Vector 67 Occ=0.000000D+00 E= 4.357202D-01
MO Center= 6.5D-01, 2.3D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.573844 5 C s 43 25.954440 2 C s
72 -24.024558 3 C s 159 -21.467163 6 C s
73 -16.957320 3 C px 131 -15.629339 5 C px
45 -12.045829 2 C py 188 -11.861442 7 C s
102 -9.230944 4 C px 44 9.011702 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440053D-01
MO Center= 9.7D-01, -4.4D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.359017 5 C s 188 -13.852784 7 C s
43 12.556774 2 C s 159 -11.769620 6 C s
161 -11.709271 6 C py 131 -11.405485 5 C px
276 -8.165562 13 H s 45 -6.313697 2 C py
44 6.040815 2 C px 266 5.774618 12 H s
Vector 69 Occ=0.000000D+00 E= 4.543148D-01
MO Center= -1.4D-01, -1.6D+00, -6.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.786622 5 C s 72 -20.424531 3 C s
43 17.853581 2 C s 101 -15.901836 4 C s
132 13.198254 5 C py 102 -11.730117 4 C px
188 -11.427486 7 C s 44 10.370392 2 C px
131 -9.990516 5 C px 160 9.914022 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813465D-01
MO Center= -1.7D+00, -3.2D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.104099 1 O s 130 -6.471935 5 C s
43 -5.055207 2 C s 235 -4.738030 9 H s
72 3.529970 3 C s 132 -3.383170 5 C py
102 3.276017 4 C px 103 -3.119944 4 C py
190 -2.651874 7 C py 217 2.611459 8 O s
Vector 71 Occ=0.000000D+00 E= 4.815235D-01
MO Center= -1.0D+00, -1.7D+00, 7.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.108440 7 C pz 46 -6.249026 2 C pz
162 -3.344461 6 C pz 220 -3.004767 8 O pz
75 2.936074 3 C pz 133 1.796395 5 C pz
17 1.691850 1 O pz 104 -1.649495 4 C pz
216 0.685840 8 O pz 189 0.663550 7 C px
Vector 72 Occ=0.000000D+00 E= 4.910530D-01
MO Center= -1.3D+00, -5.4D-01, 9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.104140 2 C s 101 -28.622433 4 C s
160 25.564490 6 C px 132 20.093737 5 C py
189 17.719582 7 C px 188 16.357616 7 C s
72 -16.223400 3 C s 190 -12.827332 7 C py
159 -10.868281 6 C s 14 -9.116930 1 O s
Vector 73 Occ=0.000000D+00 E= 4.970920D-01
MO Center= -7.0D-04, -9.1D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.893266 4 C s 159 -39.665484 6 C s
103 -18.291966 4 C py 130 -15.845292 5 C s
188 14.148124 7 C s 189 14.218373 7 C px
45 -13.467687 2 C py 132 -13.155400 5 C py
161 -9.073974 6 C py 43 -7.705727 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061133D-01
MO Center= 4.7D-01, 1.8D-01, -6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.233521 2 C s 101 -28.043070 4 C s
188 -24.600087 7 C s 130 22.855126 5 C s
131 -13.301719 5 C px 103 9.668590 4 C py
190 -6.816864 7 C py 102 6.417532 4 C px
44 6.288888 2 C px 266 5.592462 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236236D-01
MO Center= 2.1D-02, -7.2D-03, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.680172 5 C s 188 -13.614788 7 C s
161 -13.302538 6 C py 189 -9.765614 7 C px
44 9.556076 2 C px 73 -7.851640 3 C px
101 6.566193 4 C s 45 -5.388124 2 C py
190 5.091618 7 C py 276 -4.854347 13 H s
Vector 76 Occ=0.000000D+00 E= 5.451085D-01
MO Center= 2.8D-01, -2.1D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.871054 7 C s 159 -20.091726 6 C s
101 19.686871 4 C s 189 12.762872 7 C px
73 -10.021491 3 C px 72 -9.729467 3 C s
45 -7.898280 2 C py 160 7.662415 6 C px
217 -5.499093 8 O s 102 -4.966359 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595631D-01
MO Center= 3.9D-01, 2.0D-01, -5.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.055340 7 C s 43 -30.276777 2 C s
130 -29.630771 5 C s 159 13.676718 6 C s
101 11.298766 4 C s 132 10.934712 5 C py
161 10.848363 6 C py 44 -9.974472 2 C px
72 -9.551283 3 C s 102 -9.291040 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703510D-01
MO Center= -1.8D-01, -7.6D-01, -3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.105751 2 C s 159 -34.460733 6 C s
188 -14.704016 7 C s 189 14.142710 7 C px
190 -10.208163 7 C py 130 9.001979 5 C s
45 -7.439984 2 C py 132 -6.571842 5 C py
102 5.965208 4 C px 126 5.646859 5 C s
Vector 79 Occ=0.000000D+00 E= 5.958988D-01
MO Center= -2.0D-01, -2.4D-01, -1.5D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.124669 3 C s 14 -5.920957 1 O s
131 4.838922 5 C px 217 4.796381 8 O s
103 -4.431370 4 C py 39 4.280687 2 C s
74 4.289923 3 C py 44 -4.159209 2 C px
43 4.089164 2 C s 73 3.268358 3 C px
Vector 80 Occ=0.000000D+00 E= 6.007996D-01
MO Center= 6.2D-01, 2.4D-01, -7.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.121570 4 C s 43 -12.724190 2 C s
155 7.624595 6 C s 188 7.575580 7 C s
130 -7.373711 5 C s 184 6.041421 7 C s
68 -6.005981 3 C s 159 -5.327103 6 C s
217 -4.962343 8 O s 72 3.776401 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141914D-01
MO Center= 3.4D-01, 3.0D-01, -4.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.377178 2 C s 72 -8.453727 3 C s
189 7.901756 7 C px 14 -7.777682 1 O s
184 7.779745 7 C s 68 7.384338 3 C s
159 -6.486944 6 C s 160 6.202952 6 C px
39 6.046042 2 C s 130 5.823124 5 C s
Vector 82 Occ=0.000000D+00 E= 6.342596D-01
MO Center= 8.1D-01, 6.8D-01, -9.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.488328 2 C s 159 -7.685307 6 C s
160 7.026593 6 C px 101 -6.621570 4 C s
130 -5.670861 5 C s 189 5.467176 7 C px
131 -4.744638 5 C px 72 4.579833 3 C s
190 -4.273913 7 C py 74 4.096437 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418487D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.915945 2 C pz 75 -0.677825 3 C pz
142 0.493320 5 C dxz 115 0.455307 4 C dyz
17 -0.387868 1 O pz 55 -0.368850 2 C dxz
173 -0.361192 6 C dyz 100 0.327901 4 C pz
84 -0.316806 3 C dxz 86 0.306651 3 C dyz
Vector 84 Occ=0.000000D+00 E= 6.553451D-01
MO Center= -5.3D-02, 6.4D-01, -1.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.386763 3 C s 159 14.381854 6 C s
101 -14.140700 4 C s 188 -13.320923 7 C s
73 8.291234 3 C px 102 7.731770 4 C px
160 -7.627709 6 C px 97 7.284645 4 C s
189 -7.094521 7 C px 68 -6.668566 3 C s
Vector 85 Occ=0.000000D+00 E= 6.751001D-01
MO Center= 3.0D-01, 5.8D-01, -4.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.502013 6 C s 101 -11.407904 4 C s
126 11.001680 5 C s 97 -9.574880 4 C s
73 8.359034 3 C px 68 7.465284 3 C s
155 -6.600904 6 C s 103 5.801841 4 C py
130 -5.211118 5 C s 72 4.945402 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805515D-01
MO Center= 7.8D-02, 1.0D+00, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.913685 3 C pz 75 -0.639635 3 C pz
67 -0.585080 3 C pz 42 0.568364 2 C pz
100 0.535397 4 C pz 38 -0.405544 2 C pz
96 -0.400756 4 C pz 191 -0.327122 7 C pz
183 -0.243278 7 C pz 162 0.233945 6 C pz
Vector 87 Occ=0.000000D+00 E= 6.955455D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.192810 3 C pz 46 -1.080559 2 C pz
129 1.045901 5 C pz 191 0.875514 7 C pz
162 -0.711728 6 C pz 71 -0.680995 3 C pz
158 0.633837 6 C pz 125 -0.575088 5 C pz
154 -0.432193 6 C pz 104 -0.388706 4 C pz
Vector 88 Occ=0.000000D+00 E= 6.977327D-01
MO Center= -2.4D-01, 2.2D-01, 2.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.475515 2 C s 159 -17.114757 6 C s
101 -14.669799 4 C s 189 13.038013 7 C px
130 -11.627630 5 C s 160 10.252428 6 C px
190 -8.357545 7 C py 73 8.072697 3 C px
161 7.720006 6 C py 126 -7.626161 5 C s
Vector 89 Occ=0.000000D+00 E= 7.224013D-01
MO Center= 6.7D-01, 2.1D-01, -7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.238247 4 C pz 162 0.932166 6 C pz
104 -0.812015 4 C pz 158 -0.727687 6 C pz
191 -0.607416 7 C pz 42 -0.596631 2 C pz
187 -0.553571 7 C pz 96 -0.525403 4 C pz
46 0.509056 2 C pz 71 -0.346974 3 C pz
Vector 90 Occ=0.000000D+00 E= 7.305193D-01
MO Center= 1.4D-01, 8.0D-01, -3.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.481670 3 C s 132 -17.146326 5 C py
102 14.362879 4 C px 188 -14.190527 7 C s
159 -13.506947 6 C s 160 -10.974525 6 C px
130 -8.709176 5 C s 103 -8.293754 4 C py
101 7.595878 4 C s 74 7.218211 3 C py
Vector 91 Occ=0.000000D+00 E= 7.336994D-01
MO Center= 2.3D-01, 3.7D-01, -4.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.820320 6 C s 101 -16.137299 4 C s
130 -15.853369 5 C s 43 -15.101066 2 C s
72 14.100570 3 C s 45 11.344001 2 C py
73 11.137854 3 C px 68 -10.849736 3 C s
155 -10.373877 6 C s 189 -9.202907 7 C px
Vector 92 Occ=0.000000D+00 E= 7.532438D-01
MO Center= 4.6D-01, 3.5D-01, -6.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.973573 7 C s 130 -30.937027 5 C s
43 -27.524752 2 C s 101 24.284416 4 C s
39 12.983028 2 C s 44 -10.971782 2 C px
103 -9.466137 4 C py 131 8.838584 5 C px
126 8.467569 5 C s 189 7.550181 7 C px
Vector 93 Occ=0.000000D+00 E= 7.593755D-01
MO Center= -6.3D-01, 3.3D-01, 3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.404398 3 C pz 46 1.330481 2 C pz
104 1.119532 4 C pz 187 -0.806760 7 C pz
71 0.658523 3 C pz 100 -0.616210 4 C pz
133 -0.591127 5 C pz 242 0.579970 9 H pz
158 0.506953 6 C pz 17 -0.373908 1 O pz
Vector 94 Occ=0.000000D+00 E= 7.733610D-01
MO Center= 2.2D-01, 3.4D-01, -3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.444847 2 C pz 158 -1.229328 6 C pz
162 1.195249 6 C pz 71 -1.133415 3 C pz
133 -0.876723 5 C pz 75 0.681798 3 C pz
129 0.634537 5 C pz 191 -0.532038 7 C pz
57 0.522117 2 C dyz 46 -0.507491 2 C pz
Vector 95 Occ=0.000000D+00 E= 7.770974D-01
MO Center= 1.1D+00, 4.2D-01, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.224431 5 C pz 104 2.095363 4 C pz
129 1.632445 5 C pz 162 1.624448 6 C pz
75 -1.546807 3 C pz 100 -1.465617 4 C pz
71 0.962691 3 C pz 46 0.895299 2 C pz
158 -0.870661 6 C pz 191 -0.832064 7 C pz
Vector 96 Occ=0.000000D+00 E= 7.836270D-01
MO Center= 1.2D+00, 2.9D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.550670 5 C s 188 -20.510021 7 C s
159 14.630752 6 C s 97 12.866223 4 C s
189 -10.114278 7 C px 101 -9.852325 4 C s
160 -9.445277 6 C px 126 -8.344804 5 C s
103 7.344554 4 C py 39 6.109950 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006715D-01
MO Center= 7.6D-01, 1.0D+00, -8.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.542834 2 C s 188 -29.248715 7 C s
130 24.520949 5 C s 101 -21.472916 4 C s
97 14.268671 4 C s 131 -13.284001 5 C px
126 -11.222324 5 C s 74 10.188400 3 C py
39 -9.963997 2 C s 159 -9.458818 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063469D-01
MO Center= 1.0D+00, 9.8D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.241058 2 C s 102 12.308613 4 C px
72 11.332088 3 C s 188 -10.956418 7 C s
132 -10.415544 5 C py 126 8.535320 5 C s
160 -7.425946 6 C px 255 -6.446119 11 H s
43 6.181057 2 C s 103 6.162176 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159309D-01
MO Center= 1.3D+00, 5.8D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.850342 6 C s 72 24.755630 3 C s
130 -24.266750 5 C s 73 17.920663 3 C px
43 -15.496546 2 C s 131 14.231381 5 C px
101 -13.583915 4 C s 160 -12.774239 6 C px
45 12.240013 2 C py 155 -12.169321 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161673D-01
MO Center= 2.2D-01, -1.4D-01, 2.2D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.657605 6 C s 72 2.323131 3 C s
130 -2.287567 5 C s 187 1.907887 7 C pz
46 1.797719 2 C pz 162 1.753759 6 C pz
191 -1.756271 7 C pz 42 -1.692533 2 C pz
133 -1.651551 5 C pz 75 -1.589200 3 C pz
Vector 101 Occ=0.000000D+00 E= 8.264559D-01
MO Center= 9.5D-01, 1.5D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.456516 2 C s 159 -16.050897 6 C s
160 15.089933 6 C px 101 -11.279209 4 C s
68 -10.660309 3 C s 184 -8.274518 7 C s
39 8.217715 2 C s 189 8.067224 7 C px
132 7.642115 5 C py 44 7.113735 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323829D-01
MO Center= 1.7D-01, -4.4D-01, -3.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.203052 7 C s 101 12.090272 4 C s
159 -8.849928 6 C s 126 7.679852 5 C s
39 -7.020253 2 C s 188 6.792302 7 C s
130 -6.600363 5 C s 103 -6.356984 4 C py
217 -5.797536 8 O s 161 -5.388616 6 C py
Vector 103 Occ=0.000000D+00 E= 8.586232D-01
MO Center= 6.8D-01, 3.4D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.812108 6 C pz 187 -0.754320 7 C pz
42 0.749937 2 C pz 71 -0.741412 3 C pz
46 0.529027 2 C pz 242 0.481297 9 H pz
173 0.465497 6 C dyz 262 0.459750 11 H pz
17 -0.431373 1 O pz 202 0.398126 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747435D-01
MO Center= 7.8D-01, 8.2D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.982350 3 C pz 187 0.710423 7 C pz
42 -0.693386 2 C pz 75 -0.602542 3 C pz
129 -0.603263 5 C pz 272 0.602727 12 H pz
84 0.469416 3 C dxz 46 0.448147 2 C pz
100 -0.370637 4 C pz 252 -0.369148 10 H pz
Vector 105 Occ=0.000000D+00 E= 8.794149D-01
MO Center= 4.9D-01, 1.7D-02, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.475727 7 C s 72 -11.976425 3 C s
130 -11.278256 5 C s 43 -10.619308 2 C s
132 10.248332 5 C py 68 9.361881 3 C s
102 -8.842711 4 C px 160 8.314831 6 C px
101 7.275363 4 C s 184 -6.993549 7 C s
Vector 106 Occ=0.000000D+00 E= 9.041969D-01
MO Center= -1.0D-01, -1.5D-01, -9.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.101345 7 C s 155 12.616281 6 C s
39 -9.249908 2 C s 72 7.957452 3 C s
132 -7.167474 5 C py 160 -6.029475 6 C px
68 5.664494 3 C s 189 -5.543000 7 C px
130 5.474403 5 C s 102 5.257030 4 C px
Vector 107 Occ=0.000000D+00 E= 9.167237D-01
MO Center= -3.5D-01, 5.5D-01, 1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.906869 6 C pz 187 -0.882350 7 C pz
242 -0.749059 9 H pz 100 -0.683146 4 C pz
46 -0.658181 2 C pz 55 0.506139 2 C dxz
262 0.490678 11 H pz 200 0.478996 7 C dxz
191 0.426503 7 C pz 129 -0.393937 5 C pz
Vector 108 Occ=0.000000D+00 E= 9.367812D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.212295 4 C s 155 10.053324 6 C s
159 -9.770889 6 C s 126 -9.535506 5 C s
39 8.679966 2 C s 72 8.546614 3 C s
68 -8.318135 3 C s 103 -8.269509 4 C py
132 -7.278350 5 C py 184 -7.167592 7 C s
Vector 109 Occ=0.000000D+00 E= 9.510230D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.549202 2 C s 72 -8.873672 3 C s
159 8.586248 6 C s 184 -8.610546 7 C s
101 -8.380502 4 C s 68 -7.655493 3 C s
132 7.480541 5 C py 41 7.396054 2 C py
97 7.335147 4 C s 128 -6.937086 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602873D-01
MO Center= 2.1D-01, 3.6D-02, -3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.712414 2 C dxz 202 0.652844 7 C dyz
282 0.609375 13 H pz 252 0.546992 10 H pz
113 0.453870 4 C dxz 144 0.409566 5 C dyz
57 -0.318489 2 C dyz 158 -0.317678 6 C pz
173 0.290820 6 C dyz 115 -0.263767 4 C dyz
Vector 111 Occ=0.000000D+00 E= 9.878686D-01
MO Center= 1.4D-01, 1.5D-01, -3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.451399 4 C s 43 -7.581349 2 C s
68 4.449445 3 C s 159 -4.409972 6 C s
41 -3.966835 2 C py 184 -3.959484 7 C s
132 -3.371984 5 C py 161 -3.328481 6 C py
103 -3.130840 4 C py 155 3.038566 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010248D+00
MO Center= 4.0D-02, 3.1D-01, -2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.235124 4 C s 159 -16.099739 6 C s
184 10.306115 7 C s 39 10.232306 2 C s
73 -9.812805 3 C px 130 9.659324 5 C s
72 -9.040319 3 C s 45 -7.112136 2 C py
161 -6.201174 6 C py 102 -5.646081 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042206D+00
MO Center= 2.2D-01, 3.6D-01, -3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.536193 2 C pz 71 -1.482101 3 C pz
187 -1.483540 7 C pz 158 1.130057 6 C pz
100 0.907297 4 C pz 86 0.851545 3 C dyz
129 -0.813019 5 C pz 171 -0.769128 6 C dxz
113 -0.487936 4 C dxz 144 0.486155 5 C dyz
Vector 114 Occ=0.000000D+00 E= 1.067645D+00
MO Center= -3.9D-01, 5.4D-01, 1.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.757430 2 C s 39 8.250099 2 C s
189 8.139850 7 C px 188 7.390538 7 C s
160 6.766447 6 C px 159 -6.513228 6 C s
101 -6.308697 4 C s 41 -6.133609 2 C py
69 -5.893257 3 C px 14 -5.554061 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095242D+00
MO Center= -1.2D-01, -4.9D-01, -8.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.036485 5 C s 185 12.946312 7 C px
41 -12.587392 2 C py 188 -12.569850 7 C s
43 10.760003 2 C s 159 -9.479918 6 C s
68 8.443617 3 C s 155 -7.193482 6 C s
39 6.081444 2 C s 184 -5.681904 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111466D+00
MO Center= 6.7D-02, 1.6D-01, -2.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.317877 4 C s 43 -8.301594 2 C s
186 -7.153058 7 C py 130 -6.888728 5 C s
188 6.106027 7 C s 217 -5.974180 8 O s
157 4.640707 6 C py 99 4.495770 4 C py
155 3.631771 6 C s 103 -3.354522 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125491D+00
MO Center= -2.8D-02, 2.2D-01, -1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.863558 2 C s 101 -10.718400 4 C s
68 9.912268 3 C s 40 -9.257609 2 C px
14 -8.749588 1 O s 130 7.974516 5 C s
103 5.473133 4 C py 70 -5.404339 3 C py
157 5.349568 6 C py 72 -5.216157 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151391D+00
MO Center= 9.8D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.035064 4 C dxz 158 1.032323 6 C pz
142 0.942801 5 C dxz 71 0.913312 3 C pz
144 0.752876 5 C dyz 252 -0.745554 10 H pz
262 -0.620481 11 H pz 282 -0.583977 13 H pz
202 0.545707 7 C dyz 115 0.540466 4 C dyz
Vector 119 Occ=0.000000D+00 E= 1.164857D+00
MO Center= 1.9D-01, 2.4D-01, -3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.848874 4 C s 39 8.029966 2 C s
97 -7.365997 4 C s 186 -7.147427 7 C py
159 -5.539732 6 C s 184 -5.479972 7 C s
41 -4.716995 2 C py 188 4.579181 7 C s
40 3.974109 2 C px 43 -3.846097 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184385D+00
MO Center= 1.1D+00, 6.1D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.765481 5 C pz 158 -1.495867 6 C pz
200 1.167981 7 C dxz 272 -0.992957 12 H pz
55 0.927075 2 C dxz 100 -0.884814 4 C pz
115 0.706686 4 C dyz 42 0.696546 2 C pz
84 0.685912 3 C dxz 86 0.689305 3 C dyz
Vector 121 Occ=0.000000D+00 E= 1.202186D+00
MO Center= 8.5D-01, 1.1D+00, -9.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.197733 4 C pz 71 -1.733571 3 C pz
129 -1.477721 5 C pz 171 0.985550 6 C dxz
262 -0.909704 11 H pz 144 -0.815960 5 C dyz
57 0.783653 2 C dyz 104 -0.764395 4 C pz
42 0.720209 2 C pz 75 0.693041 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226378D+00
MO Center= -4.3D-01, 2.1D-01, 1.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.476825 7 C s 184 8.396638 7 C s
130 -7.858002 5 C s 14 -6.586856 1 O s
44 -5.935671 2 C px 126 5.928839 5 C s
186 5.237440 7 C py 189 5.186428 7 C px
10 4.882619 1 O s 72 -4.885694 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241427D+00
MO Center= -1.7D+00, -3.0D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.796648 4 C s 155 10.380881 6 C s
43 -10.013268 2 C s 72 -9.859501 3 C s
126 -7.974985 5 C s 188 7.841029 7 C s
68 -7.560756 3 C s 159 7.391761 6 C s
14 7.024169 1 O s 132 6.229387 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245321D+00
MO Center= 2.1D-01, -5.5D-02, -3.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.303459 2 C pz 187 -1.162105 7 C pz
57 -1.092116 2 C dyz 202 -1.055190 7 C dyz
158 1.014234 6 C pz 282 -0.952440 13 H pz
191 -0.892224 7 C pz 115 -0.801042 4 C dyz
173 -0.800540 6 C dyz 17 -0.754422 1 O pz
Vector 125 Occ=0.000000D+00 E= 1.268698D+00
MO Center= 1.0D+00, 5.0D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.835172 3 C s 97 -8.845117 4 C s
43 7.790793 2 C s 130 7.169919 5 C s
188 -5.695313 7 C s 186 -4.390882 7 C py
184 -4.039547 7 C s 98 4.004096 4 C px
41 -3.936941 2 C py 128 3.912915 5 C py
Vector 126 Occ=0.000000D+00 E= 1.272949D+00
MO Center= -1.8D+00, -6.7D-03, 1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.012808 1 O pz 46 1.583420 2 C pz
17 -1.249511 1 O pz 42 -0.756106 2 C pz
9 -0.729344 1 O pz 84 -0.676208 3 C dxz
75 -0.664682 3 C pz 191 -0.551656 7 C pz
216 0.528359 8 O pz 55 0.445210 2 C dxz
Vector 127 Occ=0.000000D+00 E= 1.279063D+00
MO Center= -1.0D-01, -8.5D-01, -8.9D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.031481 3 C s 126 29.208995 5 C s
155 -29.185316 6 C s 97 -28.867758 4 C s
39 -28.363399 2 C s 184 22.379757 7 C s
40 -13.797377 2 C px 127 -13.832190 5 C px
70 -12.633930 3 C py 99 12.255298 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295338D+00
MO Center= -7.2D-02, -7.2D-02, -1.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.750659 7 C s 39 14.549103 2 C s
188 12.605107 7 C s 43 -12.510366 2 C s
155 11.351958 6 C s 101 10.596723 4 C s
130 -10.301327 5 C s 97 10.150991 4 C s
126 -9.592973 5 C s 68 -9.196000 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310580D+00
MO Center= 5.2D-01, 1.7D-01, -6.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.482830 5 C s 184 21.351994 7 C s
97 -20.281551 4 C s 155 -20.355581 6 C s
68 16.865205 3 C s 39 -16.479196 2 C s
99 10.431290 4 C py 127 -10.317390 5 C px
157 -10.160822 6 C py 101 -8.108259 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346760D+00
MO Center= -6.2D-01, 3.5D-01, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.190521 3 C s 188 10.612142 7 C s
39 -8.097606 2 C s 97 -6.812600 4 C s
160 6.827519 6 C px 132 6.439373 5 C py
72 -6.210636 3 C s 155 -6.066931 6 C s
70 -5.848183 3 C py 10 5.756751 1 O s
Vector 131 Occ=0.000000D+00 E= 1.349904D+00
MO Center= -3.8D-01, 4.9D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.361107 3 C s 155 -9.638486 6 C s
40 -6.939486 2 C px 184 5.814661 7 C s
70 -5.538395 3 C py 185 5.144968 7 C px
44 -4.524391 2 C px 64 -4.445652 3 C s
10 -4.414410 1 O s 14 -4.332511 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357019D+00
MO Center= -7.6D-01, -1.7D+00, 4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.073567 7 C pz 46 -2.428034 2 C pz
216 2.096718 8 O pz 220 -1.827888 8 O pz
162 -1.393067 6 C pz 202 1.202061 7 C dyz
75 1.055736 3 C pz 55 -0.956633 2 C dxz
17 0.807855 1 O pz 200 0.785729 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378611D+00
MO Center= 7.1D-02, 4.7D-01, -2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.034592 4 C s 184 -11.093802 7 C s
43 10.124344 2 C s 101 -8.721458 4 C s
10 7.448371 1 O s 39 -7.445394 2 C s
69 -6.360369 3 C px 40 5.640610 2 C px
155 -4.905426 6 C s 68 -4.248771 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385657D+00
MO Center= 5.2D-01, 2.3D-01, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.325198 2 C s 126 16.353147 5 C s
159 -12.918290 6 C s 39 -9.172678 2 C s
160 4.854992 6 C px 189 4.709198 7 C px
99 4.396743 4 C py 127 -4.373269 5 C px
97 -4.100891 4 C s 130 -4.093901 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402911D+00
MO Center= 5.4D-01, 8.1D-02, -6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.621552 4 C dxz 173 1.441554 6 C dyz
200 1.422376 7 C dxz 171 1.341956 6 C dxz
84 1.235371 3 C dxz 115 -0.927219 4 C dyz
71 0.797541 3 C pz 187 0.652903 7 C pz
129 -0.574126 5 C pz 86 0.529066 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415773D+00
MO Center= 2.2D-01, 1.7D-01, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.897781 5 C dyz 57 1.780406 2 C dyz
84 1.694922 3 C dxz 158 0.833474 6 C pz
173 0.796631 6 C dyz 115 0.786137 4 C dyz
171 0.691261 6 C dxz 200 -0.676788 7 C dxz
42 0.615076 2 C pz 71 -0.537492 3 C pz
Vector 137 Occ=0.000000D+00 E= 1.427215D+00
MO Center= 2.9D-01, -7.9D-03, -4.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.763907 4 C s 130 8.568995 5 C s
159 -8.040883 6 C s 97 -7.075430 4 C s
126 -6.807813 5 C s 155 5.319445 6 C s
39 4.674047 2 C s 184 -4.436356 7 C s
40 4.398912 2 C px 73 -4.413156 3 C px
Vector 138 Occ=0.000000D+00 E= 1.434993D+00
MO Center= -5.6D-01, -1.6D+00, 3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.146011 6 C s 43 22.475973 2 C s
189 12.588501 7 C px 160 6.109046 6 C px
190 -5.681701 7 C py 45 -5.581510 2 C py
39 -5.511161 2 C s 97 -5.039298 4 C s
126 3.502220 5 C s 72 -3.379012 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440936D+00
MO Center= 1.1D+00, -3.8D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.791066 5 C s 43 15.674601 2 C s
155 13.980893 6 C s 97 12.856242 4 C s
72 -10.851297 3 C s 159 -10.569607 6 C s
130 9.326449 5 C s 68 -6.956639 3 C s
160 6.905196 6 C px 156 -6.851213 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455839D+00
MO Center= 2.7D-01, 1.0D-01, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.654375 5 C dxz 202 1.359920 7 C dyz
42 -1.299042 2 C pz 187 1.242909 7 C pz
191 -1.145773 7 C pz 55 -1.121091 2 C dxz
46 1.081377 2 C pz 57 1.018763 2 C dyz
86 -0.899971 3 C dyz 115 -0.844129 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478594D+00
MO Center= 7.7D-01, 7.9D-01, -8.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.951840 4 C s 68 -10.933218 3 C s
39 10.144379 2 C s 184 -8.971162 7 C s
43 6.205508 2 C s 40 6.094206 2 C px
186 -5.286513 7 C py 101 -4.592240 4 C s
69 -3.675970 3 C px 70 3.613444 3 C py
Vector 142 Occ=0.000000D+00 E= 1.498083D+00
MO Center= 9.3D-01, 3.6D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.939509 5 C s 68 17.561876 3 C s
188 17.019495 7 C s 155 -16.798652 6 C s
97 -16.375676 4 C s 98 13.244651 4 C px
72 -12.958007 3 C s 128 -12.449536 5 C py
43 -12.301146 2 C s 69 11.971293 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501173D+00
MO Center= 7.0D-01, 1.0D+00, -8.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.150591 7 C s 97 -14.515864 4 C s
69 9.842154 3 C px 155 -9.879818 6 C s
41 9.275710 2 C py 43 -9.057316 2 C s
186 7.709280 7 C py 72 -5.960938 3 C s
98 5.778237 4 C px 126 5.739459 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511688D+00
MO Center= 6.9D-01, 4.1D-01, -8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.871078 3 C dyz 171 1.557566 6 C dxz
115 -1.339266 4 C dyz 173 -1.324483 6 C dyz
113 -1.166756 4 C dxz 84 -0.871345 3 C dxz
202 0.807990 7 C dyz 57 0.787089 2 C dyz
282 -0.757940 13 H pz 142 -0.715827 5 C dxz
Vector 145 Occ=0.000000D+00 E= 1.518804D+00
MO Center= 8.6D-01, -3.4D-01, -9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.890642 7 C s 155 -15.204614 6 C s
126 14.657081 5 C s 39 -12.064284 2 C s
186 10.792293 7 C py 159 9.008803 6 C s
188 -8.069228 7 C s 68 -7.171754 3 C s
157 -6.801693 6 C py 41 6.593785 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538550D+00
MO Center= 8.8D-01, 5.5D-01, -9.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.004285 3 C s 97 -19.562019 4 C s
126 17.303875 5 C s 39 -12.676850 2 C s
99 10.372546 4 C py 40 -8.861848 2 C px
70 -8.729207 3 C py 213 6.540905 8 O s
128 6.174947 5 C py 101 6.127142 4 C s
Vector 147 Occ=0.000000D+00 E= 1.555374D+00
MO Center= 2.9D-01, 6.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.552434 2 C s 39 11.363055 2 C s
155 -11.364150 6 C s 159 -9.722018 6 C s
101 -5.888288 4 C s 74 5.713158 3 C py
185 5.485329 7 C px 131 -5.339532 5 C px
189 5.354378 7 C px 102 5.126651 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578929D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.222372 7 C s 39 13.929817 2 C s
68 -10.331103 3 C s 160 9.543194 6 C px
130 -7.977093 5 C s 72 -7.273821 3 C s
10 6.645878 1 O s 40 6.397188 2 C px
132 6.283583 5 C py 126 6.220199 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604424D+00
MO Center= -8.4D-01, 7.2D-01, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.247151 6 C s 186 -9.349968 7 C py
41 -8.487649 2 C py 130 -8.065566 5 C s
184 -7.466219 7 C s 72 6.648408 3 C s
73 6.599883 3 C px 97 -6.118108 4 C s
128 5.733138 5 C py 213 -5.709457 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611840D+00
MO Center= 8.2D-01, 1.5D-02, -9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.394754 2 C s 186 -12.415968 7 C py
40 11.769859 2 C px 68 -9.723799 3 C s
213 -8.938010 8 O s 184 -8.153001 7 C s
126 7.699070 5 C s 10 7.041401 1 O s
43 -6.683167 2 C s 188 -5.180830 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637779D+00
MO Center= 4.2D-01, 2.6D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.276789 2 C s 68 -17.332379 3 C s
184 -16.516664 7 C s 43 -10.755474 2 C s
97 10.095405 4 C s 130 -9.913995 5 C s
155 9.828131 6 C s 188 9.129053 7 C s
131 6.981113 5 C px 41 -5.765462 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647187D+00
MO Center= 3.8D-01, 6.7D-02, -5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.768557 5 C dyz 113 -2.233594 4 C dxz
84 -1.786717 3 C dxz 171 1.675158 6 C dxz
57 -1.626319 2 C dyz 86 -1.592559 3 C dyz
115 1.442948 4 C dyz 173 1.293951 6 C dyz
200 1.065547 7 C dxz 229 0.576528 8 O dxz
Vector 153 Occ=0.000000D+00 E= 1.651583D+00
MO Center= 1.3D-02, 3.9D-01, -2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.252973 2 C s 188 15.331011 7 C s
184 -15.010602 7 C s 155 14.229186 6 C s
185 -13.723448 7 C px 130 -13.002154 5 C s
156 -10.797518 6 C px 101 9.206702 4 C s
70 8.761890 3 C py 41 8.289155 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668175D+00
MO Center= 3.4D-01, 6.8D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.886001 6 C s 101 -12.446461 4 C s
155 -11.905526 6 C s 68 -10.837609 3 C s
97 10.699485 4 C s 72 9.971692 3 C s
73 8.693316 3 C px 184 7.214046 7 C s
45 7.026063 2 C py 102 6.596014 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700392D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.856987 5 C dxz 115 -2.403105 4 C dyz
173 2.038694 6 C dyz 86 1.483406 3 C dyz
113 -1.330430 4 C dxz 133 1.292348 5 C pz
104 -1.236339 4 C pz 162 -1.222753 6 C pz
84 -1.196611 3 C dxz 191 1.194100 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.714853D+00
MO Center= 9.2D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.742758 2 C s 130 18.655068 5 C s
188 -12.741195 7 C s 97 9.590978 4 C s
159 -8.983698 6 C s 155 8.744741 6 C s
131 -7.915727 5 C px 101 -7.698590 4 C s
126 -7.540599 5 C s 72 -6.514225 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734180D+00
MO Center= 2.3D-01, -1.7D-01, -3.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.088227 7 C s 155 29.716937 6 C s
68 -28.365605 3 C s 39 26.901331 2 C s
126 -26.077900 5 C s 97 21.664331 4 C s
185 -12.190082 7 C px 40 11.126059 2 C px
213 -10.654625 8 O s 101 -10.295793 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817437D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.763927 6 C s 72 6.041781 3 C s
160 -5.037129 6 C px 43 -4.963024 2 C s
73 4.739480 3 C px 45 4.334331 2 C py
131 4.326485 5 C px 130 -4.102945 5 C s
101 -3.397840 4 C s 126 3.285878 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848119D+00
MO Center= -8.3D-02, -1.8D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.286788 2 C s 184 -14.827942 7 C s
126 -10.829037 5 C s 68 -10.723421 3 C s
97 10.774765 4 C s 186 -10.406095 7 C py
188 -8.700314 7 C s 155 8.393640 6 C s
40 7.990312 2 C px 157 7.215832 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899809D+00
MO Center= -3.0D-02, -7.8D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.870944 2 C s 68 -10.952538 3 C s
155 9.680189 6 C s 184 -6.428427 7 C s
186 -6.088906 7 C py 126 -5.922531 5 C s
213 -5.842649 8 O s 101 5.628322 4 C s
40 5.557889 2 C px 97 5.441162 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939099D+00
MO Center= -1.3D+00, -6.8D-01, 9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.398754 1 O dyz 200 -1.195611 7 C dxz
229 1.098140 8 O dxz 171 -1.001378 6 C dxz
242 -0.618807 9 H pz 144 -0.582152 5 C dyz
202 0.527382 7 C dyz 13 0.517331 1 O pz
42 -0.486674 2 C pz 231 -0.452576 8 O dyz
Vector 162 Occ=0.000000D+00 E= 1.944923D+00
MO Center= 4.4D-01, -4.4D-01, -5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.386576 6 C s 155 -5.779040 6 C s
43 -4.509406 2 C s 68 4.397143 3 C s
126 3.834879 5 C s 39 -3.621879 2 C s
73 3.141557 3 C px 172 3.078230 6 C dyy
97 -2.639834 4 C s 157 -2.606178 6 C py
Vector 163 Occ=0.000000D+00 E= 2.030917D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.728952 7 C s 68 -4.791108 3 C s
132 3.912571 5 C py 160 3.897582 6 C px
72 -3.799762 3 C s 130 -3.812600 5 C s
56 3.685371 2 C dyy 97 3.452695 4 C s
82 -3.385735 3 C dxx 161 3.019145 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075926D+00
MO Center= -1.3D+00, -2.8D-01, 9.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.735312 2 C dxz 26 1.679465 1 O dxz
231 1.024951 8 O dyz 84 -0.787244 3 C dxz
86 0.766466 3 C dyz 13 0.750206 1 O pz
200 0.555330 7 C dxz 113 -0.455783 4 C dxz
216 0.405448 8 O pz 171 0.352441 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.093352D+00
MO Center= 9.6D-01, 7.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.338051 6 C s 39 4.805165 2 C s
98 -4.759065 4 C px 186 -4.707483 7 C py
68 -4.604312 3 C s 128 4.620870 5 C py
184 -4.460650 7 C s 69 -4.316558 3 C px
141 4.132679 5 C dxy 112 -3.698363 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104303D+00
MO Center= -9.7D-01, -2.9D-01, 6.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.395467 2 C dyz 200 -1.945955 7 C dxz
171 -1.445856 6 C dxz 28 -1.393035 1 O dyz
144 -1.390967 5 C dyz 84 1.376246 3 C dxz
86 1.217920 3 C dyz 202 1.110643 7 C dyz
113 1.099374 4 C dxz 173 -0.909266 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151316D+00
MO Center= 9.7D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.135892 4 C s 68 -6.578070 3 C s
112 -5.807866 4 C dxy 83 -5.460818 3 C dxy
126 -4.223527 5 C s 141 -3.701652 5 C dxy
69 -3.553200 3 C px 39 3.120916 2 C s
159 -3.010870 6 C s 40 2.708161 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164757D+00
MO Center= 1.5D+00, 6.7D-02, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.304511 5 C s 155 -8.631205 6 C s
97 -7.852349 4 C s 143 5.413120 5 C dyy
68 5.148199 3 C s 130 5.165844 5 C s
157 -5.041777 6 C py 39 -4.534498 2 C s
127 -4.326194 5 C px 99 4.154228 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257954D+00
MO Center= -1.5D-01, -3.9D-01, -5.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.978691 4 C s 43 -9.418265 2 C s
155 9.004905 6 C s 68 -8.603749 3 C s
126 -7.684037 5 C s 40 7.641909 2 C px
97 6.865250 4 C s 188 6.593010 7 C s
186 -5.629644 7 C py 39 5.310060 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366876D+00
MO Center= 3.1D-01, 5.7D-01, -4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.859203 11 H s 114 -8.663690 4 C dyy
112 -7.544009 4 C dxy 244 -7.402568 10 H s
93 -7.095718 4 C s 97 6.761520 4 C s
83 -6.435244 3 C dxy 85 5.768572 3 C dyy
68 -5.256322 3 C s 64 5.107797 3 C s
Vector 171 Occ=0.000000D+00 E= 2.374986D+00
MO Center= -6.5D-01, -1.1D+00, 3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.571987 7 C dyz 55 -1.969706 2 C dxz
231 1.639500 8 O dyz 200 1.242140 7 C dxz
216 1.131107 8 O pz 26 -1.065403 1 O dxz
229 1.008384 8 O dxz 173 -0.893360 6 C dyz
86 -0.777010 3 C dyz 171 0.701226 6 C dxz
Vector 172 Occ=0.000000D+00 E= 2.388609D+00
MO Center= -4.0D-01, 1.3D-01, 1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.817893 5 C dxx 264 -7.655629 12 H s
122 6.996714 5 C s 130 6.952497 5 C s
172 -5.980626 6 C dyy 126 -5.206010 5 C s
114 -5.121572 4 C dyy 274 5.023798 13 H s
151 -4.936541 6 C s 254 4.882126 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506807D+00
MO Center= -9.8D-01, 1.6D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.200909 4 C s 140 9.653095 5 C dxx
10 9.562735 1 O s 43 9.163064 2 C s
264 -8.665304 12 H s 126 -7.899515 5 C s
97 7.569780 4 C s 155 7.225228 6 C s
234 -7.215146 9 H s 274 7.192522 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545580D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.315732 1 O s 130 4.084127 5 C s
126 3.771066 5 C s 72 -3.617422 3 C s
53 -3.302580 2 C dxx 11 3.249346 1 O px
39 -3.206370 2 C s 159 2.817187 6 C s
103 2.688919 4 C py 264 2.650773 12 H s
Vector 175 Occ=0.000000D+00 E= 2.634092D+00
MO Center= -7.8D-01, 4.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.393415 3 C dxy 68 11.042751 3 C s
130 -10.594193 5 C s 97 -10.172902 4 C s
39 -10.033471 2 C s 126 9.843343 5 C s
244 9.774032 10 H s 112 9.049576 4 C dxy
254 -8.345293 11 H s 155 -8.085154 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701730D+00
MO Center= -5.9D-01, -9.0D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.119405 6 C dxy 10 -7.545774 1 O s
274 7.316440 13 H s 199 6.691107 7 C dxy
126 -6.132802 5 C s 264 -5.834939 12 H s
140 5.746965 5 C dxx 155 5.196256 6 C s
172 -4.100248 6 C dyy 188 3.900378 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797505D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628494 3 C pz 38 0.609411 2 C pz
125 0.602385 5 C pz 96 0.583106 4 C pz
63 -0.568822 3 C pz 183 0.564936 7 C pz
121 -0.553626 5 C pz 92 -0.536363 4 C pz
34 -0.532343 2 C pz 154 0.486209 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813625D+00
MO Center= -9.1D-01, -1.1D+00, 6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.595848 6 C s 43 7.494637 2 C s
188 -6.997482 7 C s 159 -5.721350 6 C s
199 5.146832 7 C dxy 213 -4.860750 8 O s
126 -4.768862 5 C s 68 -4.458043 3 C s
170 4.438239 6 C dxy 40 3.863013 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835732D+00
MO Center= -8.1D-01, -1.4D+00, 5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.442568 8 O s 186 6.483065 7 C py
39 -5.318574 2 C s 10 -5.235731 1 O s
215 4.706509 8 O py 180 -4.364773 7 C s
201 -4.273438 7 C dyy 40 -4.197089 2 C px
185 3.919508 7 C px 72 3.626361 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946296D+00
MO Center= -1.5D+00, 8.6D-02, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.373198 6 C s 101 6.281196 4 C s
188 6.094796 7 C s 189 4.498563 7 C px
68 3.309081 3 C s 54 -3.024195 2 C dxy
44 -2.761720 2 C px 201 -2.735385 7 C dyy
130 -2.646139 5 C s 213 2.627470 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973841D+00
MO Center= 1.1D+00, 7.1D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.256110 5 C pz 67 -1.077167 3 C pz
121 -0.933358 5 C pz 63 0.795158 3 C pz
113 -0.556923 4 C dxz 154 0.416499 6 C pz
57 0.403935 2 C dyz 173 -0.369360 6 C dyz
200 -0.362041 7 C dxz 129 -0.351220 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990472D+00
MO Center= 1.1D+00, 7.7D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.347260 4 C pz 92 -0.992754 4 C pz
154 -0.921790 6 C pz 144 -0.708701 5 C dyz
150 0.680705 6 C pz 84 -0.548207 3 C dxz
38 -0.469036 2 C pz 100 -0.354783 4 C pz
34 0.336341 2 C pz 162 -0.322614 6 C pz
Vector 183 Occ=0.000000D+00 E= 2.991561D+00
MO Center= 1.3D+00, 9.6D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.046600 5 C s 254 3.254263 11 H s
264 3.037109 12 H s 213 -2.863940 8 O s
101 2.786703 4 C s 184 2.772010 7 C s
244 2.533774 10 H s 40 -2.372096 2 C px
10 -2.303600 1 O s 274 1.934982 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013913D+00
MO Center= 5.7D-02, 1.7D-03, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.259592 2 C pz 154 -0.976700 6 C pz
34 -0.895302 2 C pz 150 0.728133 6 C pz
67 -0.533403 3 C pz 200 0.446828 7 C dxz
84 0.439967 3 C dxz 183 0.418611 7 C pz
86 0.407084 3 C dyz 63 0.389884 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066595D+00
MO Center= -1.2D-01, -4.3D-01, -8.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.478795 7 C pz 179 -1.011937 7 C pz
231 -0.653820 8 O dyz 67 -0.647540 3 C pz
187 -0.644544 7 C pz 57 0.639995 2 C dyz
200 -0.597491 7 C dxz 38 -0.587299 2 C pz
125 -0.486916 5 C pz 42 0.475612 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135808D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.932210 2 C s 186 -3.905570 7 C py
264 3.719893 12 H s 184 -3.479180 7 C s
244 -3.316534 10 H s 127 -3.114503 5 C px
130 2.899201 5 C s 274 2.884174 13 H s
254 -2.835681 11 H s 40 2.631126 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163825D+00
MO Center= 2.6D-01, 2.3D-01, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.713478 2 C s 159 -6.762780 6 C s
189 4.301251 7 C px 160 3.573417 6 C px
155 2.902334 6 C s 190 -2.605895 7 C py
101 -2.270501 4 C s 186 -1.968845 7 C py
45 -1.886737 2 C py 274 1.847666 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201248D+00
MO Center= 1.1D+00, 5.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.902189 6 C s 68 5.666349 3 C s
70 -3.823512 3 C py 244 3.786925 10 H s
274 3.701530 13 H s 157 3.605102 6 C py
39 -3.132927 2 C s 127 2.929527 5 C px
126 -2.905433 5 C s 254 -2.717774 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254031D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.829890 5 C dyz 51 0.787420 2 C dyz
78 -0.687861 3 C dxz 107 0.676468 4 C dxz
165 -0.623358 6 C dxz 194 0.618290 7 C dxz
57 -0.517875 2 C dyz 80 -0.515626 3 C dyz
144 -0.468595 5 C dyz 109 -0.458150 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266723D+00
MO Center= 6.5D-01, 3.6D-01, -7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760636 5 C dxz 183 0.723041 7 C pz
109 0.653399 4 C dyz 167 -0.614813 6 C dyz
49 -0.608290 2 C dxz 80 0.574686 3 C dyz
84 0.496177 3 C dxz 142 -0.469049 5 C dxz
107 0.466107 4 C dxz 179 -0.465191 7 C pz
Vector 191 Occ=0.000000D+00 E= 3.298141D+00
MO Center= 6.6D-01, 3.5D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928422 5 C pz 154 0.885510 6 C pz
38 0.872503 2 C pz 67 -0.876757 3 C pz
96 0.851616 4 C pz 115 -0.794027 4 C dyz
202 -0.760771 7 C dyz 173 0.744209 6 C dyz
55 0.707693 2 C dxz 142 0.708784 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328370D+00
MO Center= -4.2D-01, 5.2D-02, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.999573 1 O s 43 5.568176 2 C s
159 -4.848767 6 C s 213 4.103795 8 O s
14 -3.024291 1 O s 68 -2.560953 3 C s
189 1.918325 7 C px 27 -1.758065 1 O dyy
45 -1.729770 2 C py 29 -1.646969 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408005D+00
MO Center= 4.8D-01, 2.5D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.436653 4 C s 10 2.375681 1 O s
159 -2.370120 6 C s 43 1.977106 2 C s
155 -1.660989 6 C s 184 -1.527085 7 C s
101 1.505290 4 C s 213 1.473881 8 O s
72 1.222755 3 C s 132 -1.115566 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424788D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.769504 8 O s 10 4.596524 1 O s
43 4.285210 2 C s 126 3.653848 5 C s
159 -2.540407 6 C s 157 -2.227780 6 C py
14 -2.181449 1 O s 186 2.126930 7 C py
39 -1.908026 2 C s 189 1.879041 7 C px
Vector 195 Occ=0.000000D+00 E= 3.479154D+00
MO Center= 7.0D-01, 2.2D-01, -8.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.995569 2 C s 68 -4.898245 3 C s
184 3.619000 7 C s 70 2.449810 3 C py
213 2.426797 8 O s 160 2.217768 6 C px
101 -2.137290 4 C s 97 2.016629 4 C s
131 -1.831472 5 C px 159 -1.756614 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482271D+00
MO Center= 8.1D-01, 4.9D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.925889 6 C dyz 78 -0.800269 3 C dxz
113 -0.735791 4 C dxz 136 -0.735937 5 C dxz
142 0.713040 5 C dxz 80 0.629886 3 C dyz
107 0.595724 4 C dxz 173 -0.594176 6 C dyz
86 -0.516731 3 C dyz 84 0.494693 3 C dxz
Vector 197 Occ=0.000000D+00 E= 3.489938D+00
MO Center= -1.4D-01, -5.7D-01, -6.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.914545 8 O s 155 11.418490 6 C s
39 9.563183 2 C s 68 -9.433665 3 C s
126 -8.907227 5 C s 188 -8.244272 7 C s
43 8.126232 2 C s 186 -7.188776 7 C py
184 -7.110676 7 C s 40 5.566941 2 C px
Vector 198 Occ=0.000000D+00 E= 3.491699D+00
MO Center= 7.1D-01, 5.7D-01, -8.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.913671 4 C dyz 109 0.884063 4 C dyz
138 -0.851019 5 C dyz 86 0.745477 3 C dyz
51 0.687340 2 C dyz 49 0.661045 2 C dxz
144 0.645855 5 C dyz 80 -0.559126 3 C dyz
136 0.503190 5 C dxz 194 0.498521 7 C dxz
Vector 199 Occ=0.000000D+00 E= 3.504134D+00
MO Center= 3.2D-01, 2.6D-01, -4.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.518293 1 O s 43 7.348359 2 C s
97 6.876893 4 C s 184 -6.530665 7 C s
68 -5.546360 3 C s 40 5.032774 2 C px
155 4.707936 6 C s 213 -4.724710 8 O s
159 -4.334185 6 C s 69 -3.567796 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535103D+00
MO Center= 3.4D-01, -1.5D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.957729 6 C dxz 196 -0.846783 7 C dyz
51 0.803516 2 C dyz 57 -0.798058 2 C dyz
171 -0.710414 6 C dxz 194 -0.615435 7 C dxz
202 0.614303 7 C dyz 187 -0.580422 7 C pz
80 -0.547398 3 C dyz 138 -0.520287 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562718D+00
MO Center= 6.4D-01, 6.5D-01, -7.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.454438 2 C s 213 -5.320847 8 O s
186 -4.572144 7 C py 40 4.520173 2 C px
43 4.244436 2 C s 184 -4.259347 7 C s
126 -4.181711 5 C s 10 3.841931 1 O s
70 3.381848 3 C py 68 -2.927593 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566954D+00
MO Center= 4.9D-01, 4.0D-01, -6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.701865 4 C s 39 5.273490 2 C s
97 4.575612 4 C s 126 -4.530622 5 C s
10 3.873233 1 O s 159 3.352330 6 C s
43 2.826956 2 C s 155 -2.585733 6 C s
14 -2.438376 1 O s 213 -2.313258 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575684D+00
MO Center= 2.5D-01, 6.5D-02, -4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.858981 2 C dxz 194 -0.857351 7 C dxz
107 0.828340 4 C dxz 200 0.807850 7 C dxz
49 0.792517 2 C dxz 196 0.763874 7 C dyz
165 0.683235 6 C dxz 42 0.529064 2 C pz
84 0.530313 3 C dxz 202 -0.517577 7 C dyz
Vector 204 Occ=0.000000D+00 E= 3.576100D+00
MO Center= 6.0D-01, 8.1D-01, -7.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.185193 3 C s 103 4.306449 4 C py
130 3.937781 5 C s 39 -3.318759 2 C s
70 -3.328025 3 C py 159 3.209543 6 C s
101 -3.119092 4 C s 184 -3.064788 7 C s
99 3.015166 4 C py 41 -2.868440 2 C py
Vector 205 Occ=0.000000D+00 E= 3.590121D+00
MO Center= 1.1D+00, -8.2D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.589581 2 C s 155 -5.607315 6 C s
159 -5.486234 6 C s 160 4.483387 6 C px
130 4.394562 5 C s 72 -4.098724 3 C s
126 3.929239 5 C s 131 -3.760634 5 C px
213 3.681601 8 O s 157 -3.645366 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675722D+00
MO Center= 4.9D-01, 2.9D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.624114 3 C s 213 -4.431106 8 O s
186 -4.217513 7 C py 68 -4.032948 3 C s
40 3.978730 2 C px 188 -3.627142 7 C s
132 -3.440071 5 C py 39 3.291915 2 C s
126 -2.840901 5 C s 102 2.807750 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682694D+00
MO Center= 6.5D-01, 1.6D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.517555 6 C s 43 -5.016190 2 C s
40 -2.993323 2 C px 130 -2.848607 5 C s
45 2.585870 2 C py 101 -2.543984 4 C s
127 2.314121 5 C px 189 -2.030935 7 C px
73 1.908694 3 C px 44 -1.852309 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710543D+00
MO Center= 2.1D-01, 3.4D-01, -3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.325982 7 C dyz 196 1.252788 7 C dyz
107 -0.951546 4 C dxz 113 0.949922 4 C dxz
57 -0.686999 2 C dyz 51 0.597718 2 C dyz
71 0.559120 3 C pz 100 -0.553469 4 C pz
115 0.528082 4 C dyz 78 -0.499671 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724809D+00
MO Center= 6.5D-01, -9.7D-02, -7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.309026 7 C dxz 194 1.199929 7 C dxz
171 -0.791784 6 C dxz 138 -0.777386 5 C dyz
115 0.726748 4 C dyz 109 -0.716410 4 C dyz
144 0.675951 5 C dyz 158 0.678147 6 C pz
165 0.664516 6 C dxz 86 -0.620018 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740159D+00
MO Center= 8.1D-01, 3.6D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.189854 2 C dxz 49 -0.986425 2 C dxz
142 -0.973765 5 C dxz 173 -0.943513 6 C dyz
167 0.849954 6 C dyz 136 0.844588 5 C dxz
129 0.837584 5 C pz 115 0.699539 4 C dyz
109 -0.649864 4 C dyz 84 -0.612059 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746070D+00
MO Center= -2.7D-01, -1.8D-01, 4.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.729679 7 C s 97 8.139284 4 C s
126 -5.867405 5 C s 101 -5.801999 4 C s
155 5.767448 6 C s 68 -5.119483 3 C s
274 4.462409 13 H s 72 4.391479 3 C s
130 -4.412553 5 C s 159 4.214356 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757783D+00
MO Center= 5.6D-01, 2.2D-01, -6.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.227946 2 C s 68 -3.637425 3 C s
97 3.439803 4 C s 184 -2.907598 7 C s
186 -2.402142 7 C py 264 -2.195292 12 H s
244 -1.943929 10 H s 72 1.921553 3 C s
10 -1.750377 1 O s 159 1.685976 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761964D+00
MO Center= 4.5D-01, 4.4D-01, -5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.960111 6 C dxz 165 0.909324 6 C dxz
57 -0.901898 2 C dyz 84 -0.895239 3 C dxz
51 0.882223 2 C dyz 78 0.872276 3 C dxz
138 0.845267 5 C dyz 144 -0.842561 5 C dyz
80 0.647841 3 C dyz 86 -0.622932 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807512D+00
MO Center= 4.6D-01, 4.8D-01, -6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.050793 5 C s 97 14.802855 4 C s
155 10.252024 6 C s 68 -8.716701 3 C s
184 -6.498513 7 C s 99 -6.281153 4 C py
127 6.179759 5 C px 39 5.726828 2 C s
157 4.550112 6 C py 69 -4.312207 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863934D+00
MO Center= 5.8D-01, -9.2D-02, -7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.306978 6 C s 184 -6.140345 7 C s
185 -4.232407 7 C px 39 3.649438 2 C s
254 3.410326 11 H s 130 -3.224621 5 C s
156 -3.021616 6 C px 244 -2.945424 10 H s
114 -2.740809 4 C dyy 43 -2.457380 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867822D+00
MO Center= 5.5D-01, 3.0D-01, -6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.743102 2 C dxz 202 -1.685841 7 C dyz
142 1.657524 5 C dxz 115 -1.458799 4 C dyz
86 1.450608 3 C dyz 173 1.447902 6 C dyz
71 -1.037089 3 C pz 129 -1.037415 5 C pz
100 0.991660 4 C pz 158 0.978946 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884033D+00
MO Center= 7.6D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.182272 3 C s 39 -5.243228 2 C s
97 -4.730519 4 C s 130 4.402340 5 C s
188 -4.091198 7 C s 122 -3.333485 5 C s
98 3.277825 4 C px 156 3.017848 6 C px
41 -2.930561 2 C py 143 -2.640882 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898548D+00
MO Center= -1.6D-01, 6.3D-01, -6.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.272710 5 C dyz 113 -1.070769 4 C dxz
171 1.041405 6 C dxz 84 -0.956182 3 C dxz
200 0.891476 7 C dxz 138 -0.840371 5 C dyz
57 -0.715256 2 C dyz 107 0.703173 4 C dxz
239 0.679978 9 H pz 78 0.664639 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913943D+00
MO Center= 2.7D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.440258 2 C s 68 -10.296081 3 C s
126 -8.748756 5 C s 97 8.517759 4 C s
155 8.551034 6 C s 184 -8.365563 7 C s
70 5.570088 3 C py 40 5.439043 2 C px
127 4.772811 5 C px 264 -4.422284 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925129D+00
MO Center= 4.3D-01, 2.9D-01, -5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.161419 7 C s 39 4.925780 2 C s
186 -4.349481 7 C py 72 -4.142292 3 C s
132 3.771535 5 C py 160 3.752517 6 C px
54 -3.370754 2 C dxy 112 -3.202624 4 C dxy
102 -2.993386 4 C px 40 2.846439 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968456D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685849 2 C dyz 239 0.989150 9 H pz
200 -0.911457 7 C dxz 51 -0.895142 2 C dyz
144 -0.781493 5 C dyz 84 0.764199 3 C dxz
171 -0.660349 6 C dxz 202 0.644808 7 C dyz
86 0.635801 3 C dyz 242 -0.574371 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026616D+00
MO Center= 6.0D-01, 3.4D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.514966 7 C s 39 16.911248 2 C s
68 -13.141526 3 C s 97 13.061714 4 C s
155 12.939285 6 C s 126 -11.965042 5 C s
112 8.457861 4 C dxy 186 -7.619953 7 C py
40 7.499517 2 C px 170 -6.966449 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059462D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.298085 7 C s 72 4.950074 3 C s
132 -4.317131 5 C py 159 -4.271157 6 C s
54 -3.824419 2 C dxy 102 3.429819 4 C px
141 -3.291496 5 C dxy 43 3.033440 2 C s
128 2.690178 5 C py 185 2.702136 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097176D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.676106 10 H pz 269 0.615296 12 H pz
259 0.598641 11 H pz 252 -0.554605 10 H pz
80 -0.477022 3 C dyz 272 -0.470457 12 H pz
262 -0.450257 11 H pz 86 0.447840 3 C dyz
136 -0.427273 5 C dxz 109 -0.397772 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138431D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.816568 10 H pz 252 -0.729041 10 H pz
269 -0.709782 12 H pz 142 -0.694956 5 C dxz
136 0.682581 5 C dxz 272 0.627044 12 H pz
86 0.612501 3 C dyz 80 -0.577235 3 C dyz
78 0.430135 3 C dxz 84 -0.408442 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163367D+00
MO Center= 1.5D+00, 9.7D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857457 11 H pz 115 0.809514 4 C dyz
262 -0.796213 11 H pz 109 -0.717422 4 C dyz
279 -0.640845 13 H pz 167 -0.577571 6 C dyz
173 0.579167 6 C dyz 282 0.570194 13 H pz
86 -0.395684 3 C dyz 113 0.366198 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182011D+00
MO Center= -6.3D-01, 4.9D-01, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.474770 2 C s 68 6.541955 3 C s
130 6.149565 5 C s 155 -5.444881 6 C s
97 -4.973775 4 C s 126 4.779607 5 C s
39 -4.037466 2 C s 188 -3.675363 7 C s
101 -3.541061 4 C s 159 -3.144316 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189625D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.827033 13 H pz 282 -0.758979 13 H pz
142 -0.667453 5 C dxz 269 -0.648146 12 H pz
272 0.638546 12 H pz 173 -0.589911 6 C dyz
158 0.535944 6 C pz 129 -0.519619 5 C pz
167 0.505012 6 C dyz 136 0.479017 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211892D+00
MO Center= 1.7D-01, 1.8D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.057977 2 C s 126 -11.588078 5 C s
68 -10.657594 3 C s 155 10.360603 6 C s
184 -9.301810 7 C s 97 9.185205 4 C s
159 -5.277575 6 C s 70 4.496574 3 C py
40 4.185467 2 C px 43 4.139379 2 C s
Vector 230 Occ=0.000000D+00 E= 4.250021D+00
MO Center= 3.1D-01, 7.8D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.928605 4 C s 184 -5.171296 7 C s
254 5.068734 11 H s 68 -5.022059 3 C s
93 -4.178383 4 C s 112 -3.903884 4 C dxy
114 -3.845639 4 C dyy 39 3.577059 2 C s
43 3.478444 2 C s 101 -3.131977 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266298D+00
MO Center= 7.1D-01, 4.5D-01, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.675491 4 C s 126 -3.665798 5 C s
264 -3.629418 12 H s 140 3.353147 5 C dxx
254 2.871335 11 H s 114 -2.741924 4 C dyy
244 2.750561 10 H s 274 -2.605527 13 H s
122 2.513532 5 C s 83 2.244227 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286732D+00
MO Center= 6.5D-01, 4.9D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.866946 6 C s 126 8.635468 5 C s
184 7.480952 7 C s 39 -5.426844 2 C s
97 -5.218870 4 C s 274 -5.195360 13 H s
188 4.970674 7 C s 140 -4.577276 5 C dxx
264 4.420814 12 H s 151 4.398439 6 C s
Vector 233 Occ=0.000000D+00 E= 4.325980D+00
MO Center= 3.4D-01, 1.8D-01, -4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.267031 4 C s 68 4.868674 3 C s
184 3.896000 7 C s 170 3.720577 6 C dxy
159 -3.462679 6 C s 101 3.057430 4 C s
126 2.934683 5 C s 39 -2.864407 2 C s
155 -2.853764 6 C s 199 2.570633 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373894D+00
MO Center= 9.0D-01, 7.1D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.077995 4 C s 68 -7.109496 3 C s
43 5.288160 2 C s 101 -5.105672 4 C s
64 4.172381 3 C s 93 -4.026431 4 C s
126 -4.033878 5 C s 155 3.977217 6 C s
184 -3.937679 7 C s 82 3.462029 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406947D+00
MO Center= -2.3D-01, 6.3D-01, 2.5D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.323620 3 C s 126 7.779462 5 C s
39 -5.661189 2 C s 155 -5.539121 6 C s
97 -5.121366 4 C s 130 -3.556791 5 C s
93 3.098339 4 C s 41 -3.022238 2 C py
122 -2.802703 5 C s 70 -2.461572 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426650D+00
MO Center= 1.6D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.329998 4 C s 128 -4.586466 5 C py
126 -4.269902 5 C s 72 -4.052603 3 C s
99 -4.055311 4 C py 143 3.012250 5 C dyy
93 -2.708248 4 C s 111 -2.711161 4 C dxx
102 -2.603489 4 C px 132 2.541618 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433548D+00
MO Center= -8.0D-01, 1.1D+00, 5.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.576867 3 C s 101 -4.481389 4 C s
39 -3.422968 2 C s 40 -3.308783 2 C px
69 2.946600 3 C px 10 -2.709894 1 O s
43 2.547897 2 C s 98 2.541072 4 C px
170 -2.482098 6 C dxy 184 2.258860 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508862D+00
MO Center= 4.7D-01, 4.2D-01, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.480164 2 C s 159 -7.308666 6 C s
155 5.979761 6 C s 188 -5.703090 7 C s
39 -5.355675 2 C s 126 -4.999507 5 C s
130 5.002382 5 C s 128 4.474526 5 C py
41 -4.450444 2 C py 69 -4.378031 3 C px
Vector 239 Occ=0.000000D+00 E= 4.535418D+00
MO Center= 7.6D-01, 7.2D-02, -8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.536280 3 C s 41 -4.622975 2 C py
130 -4.636423 5 C s 128 4.411093 5 C py
274 4.227922 13 H s 83 4.161344 3 C dxy
185 4.131211 7 C px 98 -4.075370 4 C px
69 -3.771618 3 C px 73 3.788730 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580527D+00
MO Center= 4.7D-01, 7.7D-02, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.044133 11 H s 112 -5.218056 4 C dxy
114 -5.153892 4 C dyy 264 -4.286419 12 H s
140 4.181919 5 C dxx 244 -4.024839 10 H s
184 -3.985055 7 C s 83 -3.817465 3 C dxy
85 3.299942 3 C dyy 159 -3.120839 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730321D+00
MO Center= 3.2D-01, 2.4D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.534763 7 C s 39 7.465696 2 C s
56 -7.091286 2 C dyy 93 -6.192634 4 C s
122 6.221813 5 C s 199 -6.036991 7 C dxy
64 5.845387 3 C s 151 -5.563086 6 C s
126 -5.483013 5 C s 68 -5.418769 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839265D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.893091 4 C s 126 2.656938 5 C s
244 2.601384 10 H s 159 2.475861 6 C s
264 -2.363853 12 H s 83 2.152178 3 C dxy
188 -2.161496 7 C s 68 -2.037870 3 C s
160 -2.005398 6 C px 189 -1.924965 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881898D+00
MO Center= 4.1D-01, 7.9D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.641686 3 C s 188 -4.729949 7 C s
155 -4.471101 6 C s 43 4.334947 2 C s
130 4.109920 5 C s 170 3.694262 6 C dxy
83 -3.311080 3 C dxy 40 -2.493116 2 C px
101 -2.479158 4 C s 274 2.223258 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068984D+00
MO Center= 9.2D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.961415 6 C dxy 39 -2.195804 2 C s
274 1.993661 13 H s 264 -1.955640 12 H s
35 1.743074 2 C s 199 1.734954 7 C dxy
130 -1.691168 5 C s 254 -1.684100 11 H s
101 -1.625507 4 C s 85 -1.561505 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187602D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517163 1 O pz 5 -1.221453 1 O pz
13 -1.071346 1 O pz 46 -0.771215 2 C pz
17 0.548329 1 O pz 212 0.386977 8 O pz
75 0.374032 3 C pz 191 0.339407 7 C pz
208 -0.326058 8 O pz 42 0.304524 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231092D+00
MO Center= 4.9D-01, 5.6D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.587685 2 C s 159 -4.992157 6 C s
189 2.071058 7 C px 37 -1.926869 2 C py
54 -1.841856 2 C dxy 66 -1.632333 3 C py
190 -1.401218 7 C py 131 -1.353775 5 C px
199 1.296447 7 C dxy 95 -1.242867 4 C py
Vector 247 Occ=0.000000D+00 E= 5.256390D+00
MO Center= 9.8D-01, 9.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.154669 5 C s 73 -1.671475 3 C px
161 -1.651527 6 C py 131 -1.469060 5 C px
65 1.453733 3 C px 83 -1.403641 3 C dxy
94 1.383783 4 C px 74 1.281887 3 C py
112 -1.285693 4 C dxy 64 1.201695 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314632D+00
MO Center= -8.5D-01, -1.9D+00, 5.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541939 8 O pz 191 -1.344206 7 C pz
208 -1.231603 8 O pz 46 1.082069 2 C pz
216 -1.059695 8 O pz 220 0.708306 8 O pz
162 0.690228 6 C pz 75 -0.549543 3 C pz
9 -0.430502 1 O pz 187 0.414351 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363774D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.146029 2 C s 114 -3.853610 4 C dyy
159 -3.647667 6 C s 140 3.318856 5 C dxx
254 2.939358 11 H s 83 -2.601821 3 C dxy
85 2.494414 3 C dyy 170 2.501324 6 C dxy
264 -2.324333 12 H s 93 -2.250226 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383460D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.020804 5 C dxx 112 3.817385 4 C dxy
264 3.262556 12 H s 254 -2.952642 11 H s
172 2.848217 6 C dyy 43 2.513005 2 C s
159 -2.447016 6 C s 122 -2.135333 5 C s
141 -2.056619 5 C dxy 114 2.038998 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641332D+00
MO Center= -5.0D-01, -1.5D+00, 2.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.870867 7 C s 43 4.086688 2 C s
185 -3.922399 7 C px 189 3.732936 7 C px
159 -3.669391 6 C s 41 3.582515 2 C py
160 3.478773 6 C px 72 -3.385810 3 C s
156 -3.287980 6 C px 155 2.369081 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904676D+00
MO Center= -1.9D+00, 3.1D-01, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.914635 7 C s 186 3.122745 7 C py
40 -2.983419 2 C px 155 -2.760081 6 C s
68 2.688355 3 C s 188 -2.651270 7 C s
39 -2.461744 2 C s 83 -2.390622 3 C dxy
43 2.340452 2 C s 69 2.108091 3 C px
Vector 253 Occ=0.000000D+00 E= 6.271086D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.106466 3 C dxy 72 2.030537 3 C s
188 -1.968716 7 C s 56 -1.862568 2 C dyy
68 -1.859306 3 C s 159 1.827272 6 C s
101 -1.620762 4 C s 7 -1.438806 1 O px
97 1.393529 4 C s 8 1.367868 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535219D+00
MO Center= -7.7D-01, -1.5D+00, 5.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.618201 3 C s 199 -4.518508 7 C dxy
39 4.275692 2 C s 101 4.015320 4 C s
155 3.901239 6 C s 43 -3.714303 2 C s
184 -3.340767 7 C s 40 3.306182 2 C px
170 -2.991148 6 C dxy 126 -2.850763 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037692D+00
MO Center= -1.4D+00, -1.1D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.322832 8 O dxz 22 1.268698 1 O dyz
28 -0.752532 1 O dyz 225 -0.677059 8 O dyz
229 -0.675155 8 O dxz 231 0.341210 8 O dyz
200 0.298601 7 C dxz 242 0.178441 9 H pz
171 0.163030 6 C dxz 13 -0.136557 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069546D+00
MO Center= -1.6D+00, -7.0D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.475549 1 O dyz 223 -0.976877 8 O dxz
28 -0.911499 1 O dyz 225 0.758918 8 O dyz
57 0.562577 2 C dyz 229 0.519676 8 O dxz
20 0.410067 1 O dxz 231 -0.410037 8 O dyz
200 -0.395451 7 C dxz 84 0.302292 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094251D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.852082 1 O dxz 26 -1.186232 1 O dxz
55 -0.567711 2 C dxz 223 0.460260 8 O dxz
22 -0.376256 1 O dyz 225 0.314378 8 O dyz
229 -0.255761 8 O dxz 28 0.249450 1 O dyz
13 -0.241659 1 O pz 86 -0.234931 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143577D+00
MO Center= -7.6D-01, -2.1D+00, 4.9D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.338718 7 C dxy 170 1.883361 6 C dxy
130 1.461545 5 C s 56 1.437292 2 C dyy
68 -1.193079 3 C s 126 -1.170354 5 C s
83 -1.145272 3 C dxy 198 -1.083704 7 C dxx
112 -1.035232 4 C dxy 226 0.947783 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295798D+00
MO Center= -8.7D-01, -1.9D+00, 5.9D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.690509 8 O dyz 231 -1.222290 8 O dyz
223 0.935025 8 O dxz 202 -0.851123 7 C dyz
229 -0.675066 8 O dxz 55 0.550549 2 C dxz
20 -0.539246 1 O dxz 200 -0.495483 7 C dxz
216 -0.476442 8 O pz 26 0.432263 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398443D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.179739 1 O s 184 -1.735274 7 C s
54 1.643495 2 C dxy 12 1.585682 1 O py
188 1.495290 7 C s 234 -1.368559 9 H s
19 -1.348170 1 O dxy 39 -1.331200 2 C s
101 -1.303347 4 C s 25 1.194181 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507871D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.601526 1 O s 40 2.155947 2 C px
35 -2.052541 2 C s 68 -1.954161 3 C s
11 1.804872 1 O px 53 -1.784382 2 C dxx
244 -1.557190 10 H s 130 1.501626 5 C s
85 1.435100 3 C dyy 64 1.395373 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571284D+00
MO Center= -1.2D+00, -1.3D+00, 9.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.561676 6 C s 54 2.492957 2 C dxy
201 1.560943 7 C dyy 43 -1.373857 2 C s
101 -1.319190 4 C s 155 -1.220955 6 C s
198 -1.215331 7 C dxx 39 1.135682 2 C s
25 1.129262 1 O dxy 19 -1.111911 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634954D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.670427 8 O s 184 3.814328 7 C s
155 -3.426842 6 C s 39 -3.235682 2 C s
10 -3.106570 1 O s 186 3.103541 7 C py
43 -2.475003 2 C s 101 2.429999 4 C s
126 2.155446 5 C s 234 2.045831 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721540D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.844789 8 O s 68 6.110967 3 C s
155 -5.723786 6 C s 39 -5.596548 2 C s
184 4.867036 7 C s 40 -4.583761 2 C px
186 4.309917 7 C py 130 -3.996928 5 C s
10 -3.871648 1 O s 188 3.715915 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777760D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.825161 4 C s 64 3.605106 3 C s
122 3.537817 5 C s 39 2.831207 2 C s
97 2.735596 4 C s 151 2.481065 6 C s
126 2.239278 5 C s 155 2.075380 6 C s
101 1.971025 4 C s 35 1.853154 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883144D+00
MO Center= 4.7D-01, 3.6D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.945264 3 C s 39 3.862924 2 C s
151 -3.477887 6 C s 122 -3.295309 5 C s
35 3.231104 2 C s 126 -2.848032 5 C s
68 2.103322 3 C s 155 -1.915015 6 C s
81 -1.706401 3 C dzz 76 -1.692046 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932124D+00
MO Center= 2.8D-01, -2.0D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.661067 7 C s 93 -3.221417 4 C s
39 3.069135 2 C s 184 2.870104 7 C s
151 2.801436 6 C s 35 2.681096 2 C s
155 2.587617 6 C s 101 2.385833 4 C s
188 2.305838 7 C s 195 -2.087825 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090096D+00
MO Center= 5.7D-01, 1.5D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.074962 7 C s 188 -5.455052 7 C s
97 5.143595 4 C s 101 -4.582727 4 C s
39 -3.642994 2 C s 180 3.459465 7 C s
93 3.276016 4 C s 43 3.195185 2 C s
155 -3.110688 6 C s 130 3.025808 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134024D+00
MO Center= 4.9D-01, 3.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.156815 6 C s 43 -6.020247 2 C s
68 -5.927297 3 C s 39 5.667800 2 C s
130 -5.687973 5 C s 155 -4.766687 6 C s
126 4.460915 5 C s 72 3.679341 3 C s
64 -2.875043 3 C s 45 2.839335 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231448D+00
MO Center= 6.8D-01, 3.3D-01, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.850721 4 C s 126 -6.818140 5 C s
68 -6.765124 3 C s 184 -6.727599 7 C s
155 6.454926 6 C s 39 6.360381 2 C s
130 3.094565 5 C s 101 -2.857842 4 C s
188 -2.778428 7 C s 43 2.606207 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791320D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.814115 1 O s 10 5.399911 1 O s
43 3.878207 2 C s 209 3.682410 8 O s
159 -3.043275 6 C s 213 3.050386 8 O s
18 -2.917827 1 O dxx 23 -2.926375 1 O dzz
21 -2.908144 1 O dyy 14 -2.803879 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808515D+01
MO Center= -1.1D+00, -1.6D+00, 7.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.601001 8 O s 209 6.487300 8 O s
39 -4.927211 2 C s 10 -4.445866 1 O s
184 4.292199 7 C s 155 -3.995820 6 C s
68 3.673315 3 C s 6 -3.445679 1 O s
186 3.414939 7 C py 126 3.078758 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478986D+01
MO Center= 7.7D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.161826 2 C s 151 2.987603 6 C s
155 2.970452 6 C s 93 2.924973 4 C s
64 2.681590 3 C s 122 2.682696 5 C s
97 2.659781 4 C s 68 2.533448 3 C s
126 2.528230 5 C s 184 2.376610 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594812D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.578083 4 C s 155 -5.077491 6 C s
151 -4.216755 6 C s 93 3.823436 4 C s
101 -3.730799 4 C s 188 -3.441245 7 C s
147 3.128277 6 C s 89 -2.950471 4 C s
159 2.814846 6 C s 64 2.234675 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599935D+01
MO Center= 2.1D-01, 7.8D-01, -3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.499915 6 C s 68 6.136707 3 C s
184 -5.592623 7 C s 155 4.543318 6 C s
64 4.368093 3 C s 72 -4.088337 3 C s
101 4.061165 4 C s 60 -3.447334 3 C s
126 -3.341563 5 C s 97 -3.312737 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603568D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.347167 5 C s 43 5.843048 2 C s
130 5.624443 5 C s 184 5.460760 7 C s
122 -4.393798 5 C s 188 -4.162063 7 C s
180 3.665498 7 C s 118 3.444248 5 C s
39 -3.094080 2 C s 176 -2.913220 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613825D+01
MO Center= -1.1D-01, 2.8D-01, -9.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.971767 2 C s 130 -6.047843 5 C s
188 5.409254 7 C s 43 -5.353293 2 C s
35 4.419657 2 C s 31 -3.603723 2 C s
155 -3.302417 6 C s 101 3.087231 4 C s
53 -2.868765 2 C dxx 97 -2.855649 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666192D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.167164 2 C s 184 -4.904999 7 C s
68 -4.303231 3 C s 64 -3.172606 3 C s
35 3.132372 2 C s 155 2.936899 6 C s
180 -2.823930 7 C s 151 2.775344 6 C s
97 2.734200 4 C s 122 -2.729543 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725282D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.475635 8 O s 209 3.864721 8 O s
6 3.593385 1 O s 10 3.523038 1 O s
205 -3.252806 8 O s 43 3.203640 2 C s
2 -2.863606 1 O s 159 -2.627716 6 C s
14 -2.307464 1 O s 188 2.154313 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813073D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.279648 8 O s 10 6.239607 1 O s
39 5.604178 2 C s 184 -4.345914 7 C s
43 4.079176 2 C s 68 -4.074542 3 C s
155 4.073388 6 C s 6 3.857017 1 O s
186 -3.384920 7 C py 40 3.350566 2 C px
center of mass
--------------
x = -0.06307000 y = -0.07759338 z = -0.03084838
moments of inertia (a.u.)
------------------
603.022121687668 -101.010051361026 63.744109764104
-101.010051361026 728.649310044326 9.407396044562
63.744109764104 9.407396044562 1320.430860274314
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.304873 0.283129 0.283129 -0.261384
1 0 1 0 2.098713 1.026744 1.026744 0.045225
1 0 0 1 0.008016 1.031715 1.031715 -2.055414
2 2 0 0 -42.727113 -222.149479 -222.149479 401.571844
2 1 1 0 -7.550994 -26.924066 -26.924066 46.297139
2 1 0 1 0.240814 17.812070 17.812070 -35.383326
2 0 2 0 -48.027070 -188.375775 -188.375775 328.724479
2 0 1 1 0.595734 2.477856 2.477856 -4.359978
2 0 0 2 -39.976989 -21.585360 -21.585360 3.193730
Line search:
step= 1.00 grad=-1.2D-07 hess= 4.8D-08 energy= -382.252768 mode=accept
new step= 1.00 predicted energy= -382.252768
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.20717389 0.24364178 0.17472355
2 C 6.0000 -0.82007568 0.27728405 0.05269060
3 C 6.0000 -0.14351747 1.47925965 -0.00783763
4 C 6.0000 1.25523162 1.53705434 -0.13114552
5 C 6.0000 1.94879324 0.33058302 -0.19105490
6 C 6.0000 1.27874550 -0.88656628 -0.13140647
7 C 6.0000 -0.14712401 -1.00664826 -0.00554410
8 O 8.0000 -0.76465449 -2.11011558 0.05001674
9 H 1.0000 -2.50790270 1.15595020 0.20056386
10 H 1.0000 -0.71633563 2.40484530 0.04150336
11 H 1.0000 1.76617374 2.48993393 -0.17676551
12 H 1.0000 3.03063669 0.33742829 -0.28599849
13 H 1.0000 1.83141730 -1.81823431 -0.17911603
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.1199555857
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2613841259 0.0452251210 -2.0554144521
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11922E-06
Largest S eigenvalue : 6.77801E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 359.2
Time prior to 1st pass: 359.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527683209 -7.19D+02 7.85D-06 2.51D-08 360.9
d= 0,ls=0.0,diis 2 -382.2527683106 1.03D-08 1.84D-05 1.16D-07 362.5
d= 0,ls=0.0,diis 3 -382.2527682513 5.93D-08 1.31D-05 6.41D-07 364.1
d= 0,ls=0.0,diis 4 -382.2527683235 -7.22D-08 3.03D-07 4.09D-09 365.8
Total DFT energy = -382.252768323483
One electron energy = -1198.370759885768
Coulomb energy = 530.867611985812
Exchange-Corr. energy = -51.869576009232
Nuclear repulsion energy = 337.119955585705
Numeric. integr. density = 57.999997202836
Total iterative time = 6.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899665D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463273 1 O s
10 0.038674 1 O s 43 0.030292 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887392D+01
MO Center= -7.6D-01, -2.1D+00, 5.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045659 8 O s 39 -0.025810 2 C s
155 -0.025108 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005325D+01
MO Center= -8.2D-01, 2.8D-01, 5.3D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565172 2 C s 31 0.452669 2 C s
39 0.059323 2 C s 35 0.033841 2 C s
188 0.028783 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004254D+01
MO Center= -1.5D-01, -1.0D+00, -5.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565188 7 C s 176 0.452860 7 C s
184 0.050972 7 C s 180 0.034686 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001405D+01
MO Center= -1.4D-01, 1.5D+00, -7.9D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565037 3 C s 60 0.452624 3 C s
159 -0.045695 6 C s 68 0.042187 3 C s
64 0.038589 3 C s 155 0.027500 6 C s
101 0.026808 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000837D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564626 5 C s 118 0.452361 5 C s
126 0.046947 5 C s 130 -0.043950 5 C s
43 -0.042237 2 C s 122 0.036790 5 C s
188 0.030461 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000158D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564563 4 C s 89 0.452281 4 C s
97 0.044111 4 C s 93 0.037947 4 C s
188 -0.035156 7 C s 101 -0.033356 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987003D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044438 6 C s 151 0.036802 6 C s
159 -0.025319 6 C s
Vector 9 Occ=2.000000D+00 E=-8.944419D-01
MO Center= -2.0D+00, 3.8D-01, 1.6D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508260 1 O s 10 0.350022 1 O s
2 -0.172164 1 O s 35 0.129443 2 C s
39 0.123461 2 C s 1 -0.111608 1 O s
233 0.093468 9 H s 40 0.069973 2 C px
68 -0.067647 3 C s 36 -0.066519 2 C px
Vector 10 Occ=2.000000D+00 E=-7.911030D-01
MO Center= -5.7D-01, -1.7D+00, 3.3D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459600 8 O s 213 0.358363 8 O s
180 0.208363 7 C s 184 0.168586 7 C s
205 -0.159284 8 O s 204 -0.103279 8 O s
176 -0.097313 7 C s 39 -0.092872 2 C s
211 0.090844 8 O py 151 0.084580 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677397D-01
MO Center= 6.9D-01, 6.0D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248569 4 C s 64 0.245092 3 C s
122 0.238542 5 C s 151 0.168881 6 C s
35 0.156967 2 C s 209 -0.107649 8 O s
97 0.097178 4 C s 213 -0.097488 8 O s
89 -0.093872 4 C s 60 -0.089928 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705674D-01
MO Center= 6.0D-01, 4.0D-01, -7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268724 3 C s 122 -0.263526 5 C s
151 -0.238669 6 C s 35 0.210380 2 C s
155 -0.108764 6 C s 68 0.107589 3 C s
6 -0.101601 1 O s 60 -0.101993 3 C s
118 0.097215 5 C s 126 -0.095929 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433288D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272156 4 C s 35 -0.219089 2 C s
180 -0.219062 7 C s 151 -0.180161 6 C s
209 0.161370 8 O s 213 0.145282 8 O s
39 -0.110417 2 C s 155 -0.110009 6 C s
89 -0.100769 4 C s 182 -0.097029 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537044D-01
MO Center= -3.1D-01, 3.1D-01, 7.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210029 2 C s 151 0.194721 6 C s
64 0.188196 3 C s 68 0.157155 3 C s
35 -0.155167 2 C s 189 0.155051 7 C px
188 0.149238 7 C s 7 -0.138576 1 O px
159 -0.135478 6 C s 8 0.130027 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160032D-01
MO Center= 5.5D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226371 7 C s 93 0.201874 4 C s
122 -0.195324 5 C s 65 0.125121 3 C px
152 -0.124026 6 C px 37 -0.121787 2 C py
209 -0.121847 8 O s 213 -0.104622 8 O s
264 -0.104516 12 H s 35 -0.102972 2 C s
Vector 16 Occ=2.000000D+00 E=-3.714887D-01
MO Center= -2.3D-01, 4.8D-01, 1.1D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161019 1 O px 36 -0.150018 2 C px
151 0.146541 6 C s 8 -0.144764 1 O py
130 0.133198 5 C s 66 0.131975 3 C py
234 -0.124953 9 H s 11 0.118579 1 O px
95 0.115668 4 C py 274 0.112973 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204267D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157781 4 C px 123 0.149742 5 C px
180 0.138846 7 C s 65 -0.135029 3 C px
254 0.129332 11 H s 188 0.123009 7 C s
8 0.119108 1 O py 264 0.118546 12 H s
90 0.113170 4 C px 119 0.108061 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006382D-01
MO Center= 6.7D-03, 3.5D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160883 2 C py 66 -0.147065 3 C py
7 0.144464 1 O px 11 0.114864 1 O px
181 0.115100 7 C px 180 -0.113855 7 C s
93 0.112331 4 C s 33 0.111722 2 C py
244 -0.106732 10 H s 62 -0.104474 3 C py
Vector 19 Occ=2.000000D+00 E=-2.639178D-01
MO Center= 5.3D-01, 3.8D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.148983 6 C px 66 0.145433 3 C py
244 0.140684 10 H s 35 -0.131053 2 C s
95 -0.122648 4 C py 274 -0.115508 13 H s
130 0.112682 5 C s 243 0.110620 10 H s
36 -0.107715 2 C px 180 0.106672 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453849D-01
MO Center= -1.1D+00, 1.4D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267583 1 O pz 13 0.231342 1 O pz
38 0.197040 2 C pz 5 0.182890 1 O pz
183 0.130106 7 C pz 34 0.127247 2 C pz
67 0.110126 3 C pz 42 0.108068 2 C pz
179 0.083105 7 C pz 212 0.081816 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434171D-01
MO Center= 4.0D-01, 2.1D-01, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168337 1 O py 153 0.166150 6 C py
10 -0.163347 1 O s 124 -0.138264 5 C py
123 -0.124269 5 C px 159 0.122976 6 C s
6 -0.120427 1 O s 12 0.120402 1 O py
4 0.118373 1 O py 95 0.116794 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213572D-01
MO Center= -8.2D-01, -6.0D-01, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271325 4 C s 188 -0.267915 7 C s
43 0.250862 2 C s 211 -0.206615 8 O py
213 0.195292 8 O s 8 -0.178853 1 O py
209 0.150739 8 O s 215 -0.150099 8 O py
10 0.145669 1 O s 207 -0.145341 8 O py
Vector 23 Occ=2.000000D+00 E=-1.961018D-01
MO Center= 8.0D-01, -4.2D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152445 4 C px 181 0.148770 7 C px
123 0.145282 5 C px 65 0.140499 3 C px
152 -0.132411 6 C px 156 -0.123325 6 C px
264 0.120243 12 H s 7 0.117499 1 O px
211 -0.113968 8 O py 274 -0.112522 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813231D-01
MO Center= -6.7D-02, -4.4D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167529 7 C py 211 -0.166854 8 O py
37 -0.150489 2 C py 213 0.143389 8 O s
210 -0.134434 8 O px 124 0.132065 5 C py
153 -0.130300 6 C py 207 -0.119159 8 O py
215 -0.119273 8 O py 178 0.116510 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793633D-01
MO Center= -3.6D-01, -1.3D-01, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270132 1 O pz 13 0.244123 1 O pz
5 0.185439 1 O pz 125 -0.141847 5 C pz
183 -0.142502 7 C pz 154 -0.140043 6 C pz
212 -0.128466 8 O pz 96 -0.113767 4 C pz
216 -0.109018 8 O pz 158 -0.102907 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433756D-01
MO Center= 2.0D-01, -2.8D-01, -3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241975 8 O pz 216 0.214025 8 O pz
96 -0.184294 4 C pz 183 0.171121 7 C pz
208 0.166318 8 O pz 67 -0.144953 3 C pz
100 -0.138890 4 C pz 125 -0.127642 5 C pz
92 -0.121820 4 C pz 71 -0.114931 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.368360D-02
MO Center= 3.8D-01, 3.6D-01, -5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219420 3 C pz 71 0.197263 3 C pz
125 -0.193751 5 C pz 154 -0.185618 6 C pz
129 -0.173576 5 C pz 9 -0.164489 1 O pz
13 -0.159107 1 O pz 158 -0.156442 6 C pz
63 0.146384 3 C pz 38 0.140024 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.377080D-02
MO Center= -5.7D-01, -1.8D+00, 3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.997157 2 C s 159 -0.917720 6 C s
189 0.459587 7 C px 210 0.343778 8 O px
214 0.334463 8 O px 190 -0.279224 7 C py
160 0.256699 6 C px 72 -0.241653 3 C s
206 0.240542 8 O px 130 0.218712 5 C s
Vector 29 Occ=2.000000D+00 E=-6.395862D-03
MO Center= 8.3D-02, -3.8D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248640 8 O pz 216 0.237819 8 O pz
100 0.203578 4 C pz 42 -0.197320 2 C pz
96 0.192792 4 C pz 38 -0.177286 2 C pz
158 -0.174886 6 C pz 208 0.171415 8 O pz
154 -0.164542 6 C pz 162 -0.146319 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472302D-02
MO Center= -7.9D-01, 3.3D+00, 4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.851994 2 C s 246 -3.578533 10 H s
130 3.243016 5 C s 256 -2.438470 11 H s
159 -2.402371 6 C s 74 2.055336 3 C py
101 1.889631 4 C s 73 -1.603320 3 C px
72 1.455646 3 C s 188 -1.376765 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050289D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.003925 7 C s 159 5.518483 6 C s
130 4.360402 5 C s 160 -3.986998 6 C px
266 -3.850983 12 H s 189 -3.673746 7 C px
256 -3.673384 11 H s 72 3.054996 3 C s
43 -2.925696 2 C s 131 2.923076 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189241D-01
MO Center= 2.0D+00, 9.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.953380 7 C s 43 -7.629404 2 C s
256 5.870733 11 H s 101 5.756511 4 C s
102 -5.578946 4 C px 131 5.357296 5 C px
266 -5.370984 12 H s 130 -4.361297 5 C s
103 -4.204512 4 C py 72 -4.060296 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350551D-01
MO Center= 1.1D+00, -6.3D-02, -1.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.296837 2 C s 159 -10.390503 6 C s
130 9.842301 5 C s 276 -7.731588 13 H s
246 -7.215080 10 H s 161 -6.657383 6 C py
131 -6.129182 5 C px 44 6.003612 2 C px
45 -5.817941 2 C py 73 -5.531907 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493738D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.268132 5 C s 72 7.656783 3 C s
266 -7.031211 12 H s 256 6.978854 11 H s
43 -6.755929 2 C s 103 -6.536425 4 C py
131 6.562965 5 C px 246 -6.091906 10 H s
276 5.783621 13 H s 160 -3.988561 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572115D-01
MO Center= 2.6D-01, 5.3D-01, -4.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.313867 3 C pz 46 -0.759582 2 C pz
162 0.709908 6 C pz 133 -0.509970 5 C pz
104 -0.459228 4 C pz 42 -0.367582 2 C pz
158 0.253231 6 C pz 17 0.221090 1 O pz
38 -0.214384 2 C pz 71 0.201869 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.781939D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.997578 4 C pz 133 -1.579385 5 C pz
75 -0.957907 3 C pz 162 0.452419 6 C pz
187 0.302779 7 C pz 129 -0.246363 5 C pz
100 0.197155 4 C pz 183 0.193351 7 C pz
46 0.188137 2 C pz 125 -0.183958 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852634D-01
MO Center= -6.8D-01, -3.7D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.028795 6 C s 101 -8.088648 4 C s
130 -7.569464 5 C s 44 -5.620136 2 C px
73 5.496515 3 C px 188 4.400831 7 C s
45 3.960939 2 C py 161 3.848411 6 C py
246 3.518892 10 H s 72 3.269657 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888932D-01
MO Center= 1.4D+00, 1.2D+00, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.875199 5 C pz 75 0.624476 3 C pz
46 -0.335394 2 C pz 162 -0.314950 6 C pz
100 -0.309553 4 C pz 104 0.278279 4 C pz
71 -0.211982 3 C pz 191 0.173171 7 C pz
129 -0.149428 5 C pz 158 -0.147679 6 C pz
Vector 39 Occ=0.000000D+00 E= 2.005440D-01
MO Center= -1.6D+00, 5.7D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.192120 4 C s 188 28.789821 7 C s
43 -17.259846 2 C s 159 -15.233608 6 C s
73 -12.687180 3 C px 72 -10.591130 3 C s
130 -10.506865 5 C s 189 9.477587 7 C px
102 -9.114655 4 C px 44 -6.803965 2 C px
Vector 40 Occ=0.000000D+00 E= 2.118152D-01
MO Center= 3.3D-02, 4.3D-01, -2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.034625 2 C s 130 15.796896 5 C s
188 -15.591947 7 C s 101 -11.140170 4 C s
131 -7.587680 5 C px 44 6.185656 2 C px
103 6.057965 4 C py 190 -5.506239 7 C py
102 5.071806 4 C px 256 -4.472574 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126820D-01
MO Center= 6.6D-01, 4.2D-01, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.531419 3 C pz 162 -0.984269 6 C pz
104 -0.624653 4 C pz 129 0.358972 5 C pz
71 -0.327463 3 C pz 133 -0.207356 5 C pz
73 0.122794 3 C px 125 0.119556 5 C pz
46 0.105079 2 C pz 191 0.103045 7 C pz
Vector 42 Occ=0.000000D+00 E= 2.193031D-01
MO Center= 2.3D+00, 1.7D+00, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.243127 7 C s 159 -11.299498 6 C s
72 -10.271798 3 C s 160 9.118922 6 C px
189 7.356636 7 C px 102 -7.238595 4 C px
130 -7.262625 5 C s 256 6.521491 11 H s
266 5.651054 12 H s 132 5.530000 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219368D-01
MO Center= 4.2D-01, 2.9D+00, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.564972 5 C s 43 21.467614 2 C s
188 -20.934128 7 C s 159 -9.941304 6 C s
131 -8.729902 5 C px 103 7.386641 4 C py
246 -6.949444 10 H s 74 6.071164 3 C py
44 5.731073 2 C px 45 -5.500768 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295818D-01
MO Center= -4.0D-02, -6.9D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.237246 2 C pz 104 -0.843693 4 C pz
162 0.504157 6 C pz 191 0.483191 7 C pz
100 0.360726 4 C pz 75 -0.330114 3 C pz
220 -0.271042 8 O pz 158 -0.233711 6 C pz
133 -0.203613 5 C pz 42 -0.188955 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.364867D-01
MO Center= 1.5D+00, 6.3D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.652788 2 C s 159 -18.026834 6 C s
131 -12.432281 5 C px 130 11.501465 5 C s
101 -9.537811 4 C s 188 -9.035513 7 C s
266 8.419022 12 H s 189 7.255780 7 C px
44 6.793792 2 C px 72 -6.734765 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417179D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.667003 5 C s 72 26.469135 3 C s
159 24.441230 6 C s 73 18.368643 3 C px
102 15.238496 4 C px 101 -14.991057 4 C s
160 -12.723587 6 C px 43 -11.579562 2 C s
45 11.312818 2 C py 44 -10.244222 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555236D-01
MO Center= 8.4D-01, -5.7D-02, -9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.873219 4 C pz 133 -2.671155 5 C pz
191 2.421370 7 C pz 46 -1.451723 2 C pz
75 -0.981411 3 C pz 187 -0.446095 7 C pz
100 -0.426057 4 C pz 129 0.411653 5 C pz
220 -0.322931 8 O pz 42 0.265838 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.594388D-01
MO Center= 6.9D-01, 1.1D+00, -8.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.149134 3 C s 43 13.116561 2 C s
74 13.172373 3 C py 103 -13.166132 4 C py
101 -11.236520 4 C s 130 -11.142437 5 C s
246 -7.021896 10 H s 102 6.305096 4 C px
256 6.260437 11 H s 161 -5.844496 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603661D-01
MO Center= 5.7D-01, -3.8D-01, -6.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.268538 2 C s 72 -19.999421 3 C s
189 17.183229 7 C px 101 -16.458719 4 C s
130 15.672945 5 C s 132 15.312212 5 C py
102 -14.095780 4 C px 159 -12.795769 6 C s
160 10.325681 6 C px 190 -6.843639 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635987D-01
MO Center= 9.3D-02, 2.6D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.811107 3 C pz 46 3.630858 2 C pz
104 1.833552 4 C pz 162 -1.603736 6 C pz
133 0.630665 5 C pz 191 -0.517384 7 C pz
71 0.493001 3 C pz 158 0.440645 6 C pz
42 -0.382060 2 C pz 73 -0.340466 3 C px
Vector 51 Occ=0.000000D+00 E= 2.706019D-01
MO Center= 1.3D+00, 4.8D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.161659 2 C s 160 9.964973 6 C px
131 -8.282034 5 C px 276 -7.978816 13 H s
266 7.166937 12 H s 159 -6.569919 6 C s
103 6.346855 4 C py 44 5.399186 2 C px
161 -5.202436 6 C py 256 -5.024847 11 H s
Vector 52 Occ=0.000000D+00 E= 2.751994D-01
MO Center= 4.7D-01, 4.1D-01, -6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.191857 4 C s 159 -13.799386 6 C s
130 -12.175353 5 C s 103 -10.247122 4 C py
72 9.929946 3 C s 43 -9.027170 2 C s
132 -7.480794 5 C py 131 6.210166 5 C px
188 5.771334 7 C s 256 5.732974 11 H s
Vector 53 Occ=0.000000D+00 E= 2.812029D-01
MO Center= 4.4D-01, -5.0D-01, -5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.134465 7 C pz 46 7.480853 2 C pz
162 6.884248 6 C pz 133 -5.894487 5 C pz
75 -5.819111 3 C pz 104 5.237360 4 C pz
220 0.908014 8 O pz 189 -0.713070 7 C px
44 0.655043 2 C px 160 0.590761 6 C px
Vector 54 Occ=0.000000D+00 E= 2.844876D-01
MO Center= 2.9D-01, 2.2D-02, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.879744 5 C s 72 -18.216968 3 C s
102 -9.152487 4 C px 188 -9.081565 7 C s
161 -8.759684 6 C py 159 8.698997 6 C s
131 -8.096804 5 C px 103 7.968450 4 C py
132 7.596941 5 C py 43 -7.500811 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055562D-01
MO Center= 6.1D-01, -2.7D-01, -7.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.111218 6 C s 43 62.288464 2 C s
72 36.211137 3 C s 130 -32.957749 5 C s
102 29.982595 4 C px 189 27.761948 7 C px
132 -25.060258 5 C py 73 16.105240 3 C px
190 -15.623617 7 C py 103 -14.895615 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154448D-01
MO Center= 1.2D+00, -6.6D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.797698 4 C s 188 -49.417929 7 C s
159 -45.288721 6 C s 132 -42.523707 5 C py
130 40.300506 5 C s 160 -37.525459 6 C px
43 -30.657573 2 C s 161 -27.437573 6 C py
73 -15.108120 3 C px 45 -13.730866 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267337D-01
MO Center= 1.1D-01, 1.9D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.015539 4 C s 130 -44.188132 5 C s
188 39.323833 7 C s 43 -26.226629 2 C s
159 -25.809986 6 C s 103 -14.975675 4 C py
72 12.105410 3 C s 132 -9.650330 5 C py
131 9.544951 5 C px 189 8.330216 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385202D-01
MO Center= 1.5D-01, 3.2D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.159436 7 C s 72 -50.158400 3 C s
160 35.147088 6 C px 159 -30.041265 6 C s
132 29.728416 5 C py 102 -28.281367 4 C px
189 27.193869 7 C px 101 18.744511 4 C s
73 -16.924656 3 C px 161 13.221503 6 C py
Vector 59 Occ=0.000000D+00 E= 3.458011D-01
MO Center= 1.0D-01, 4.2D-01, -2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.192096 5 C s 43 43.087313 2 C s
159 -32.863612 6 C s 72 -29.758304 3 C s
188 -27.830933 7 C s 73 -21.554651 3 C px
44 19.652550 2 C px 45 -17.388719 2 C py
131 -11.625761 5 C px 103 11.417242 4 C py
Vector 60 Occ=0.000000D+00 E= 3.497921D-01
MO Center= 4.7D-01, -1.1D-02, -6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.320441 5 C pz 104 2.187012 4 C pz
162 1.878650 6 C pz 75 -1.778140 3 C pz
46 0.848633 2 C pz 191 -0.711286 7 C pz
158 -0.693554 6 C pz 187 0.670389 7 C pz
129 0.650348 5 C pz 71 0.621345 3 C pz
Vector 61 Occ=0.000000D+00 E= 3.626125D-01
MO Center= -4.1D-01, 8.6D-01, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.599250 7 C s 43 50.476117 2 C s
101 -38.833321 4 C s 72 21.548353 3 C s
130 18.688659 5 C s 102 17.510463 4 C px
73 15.147785 3 C px 44 14.311512 2 C px
159 -13.060128 6 C s 132 -11.295764 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811154D-01
MO Center= -1.7D+00, -1.3D-01, 1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.722504 2 C pz 17 -2.192371 1 O pz
75 -1.697289 3 C pz 191 -1.219071 7 C pz
13 0.561400 1 O pz 220 -0.558118 8 O pz
104 0.465843 4 C pz 133 -0.462985 5 C pz
162 0.365873 6 C pz 44 0.315291 2 C px
Vector 63 Occ=0.000000D+00 E= 3.947239D-01
MO Center= -8.6D-02, 5.3D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.665955 7 C s 72 34.921594 3 C s
73 21.949703 3 C px 102 18.924686 4 C px
132 -17.875189 5 C py 160 -17.068120 6 C px
101 -15.741915 4 C s 43 14.193191 2 C s
161 -9.826771 6 C py 189 -8.458698 7 C px
Vector 64 Occ=0.000000D+00 E= 4.129862D-01
MO Center= 3.5D-01, 1.0D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.038175 7 C s 72 -28.504152 3 C s
43 -25.709409 2 C s 132 25.425282 5 C py
102 -22.755020 4 C px 159 20.118118 6 C s
160 19.051735 6 C px 130 -14.109254 5 C s
74 -11.106088 3 C py 44 -6.437180 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160338D-01
MO Center= 9.8D-01, 1.1D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.813399 4 C s 102 -13.576606 4 C px
159 -13.268344 6 C s 73 -12.703024 3 C px
43 -12.081051 2 C s 131 10.903702 5 C px
72 -10.591934 3 C s 130 9.847954 5 C s
188 9.273985 7 C s 256 8.412543 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225407D-01
MO Center= -3.0D-01, 1.4D+00, 5.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.804491 5 C s 103 20.227093 4 C py
188 -18.614206 7 C s 74 -16.860719 3 C py
72 -14.983059 3 C s 159 14.125027 6 C s
189 -10.782614 7 C px 256 -9.177232 11 H s
160 -9.050956 6 C px 43 -8.443905 2 C s
Vector 67 Occ=0.000000D+00 E= 4.357207D-01
MO Center= 6.5D-01, 2.3D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.570506 5 C s 43 25.951170 2 C s
72 -24.022797 3 C s 159 -21.464171 6 C s
73 -16.955927 3 C px 131 -15.626831 5 C px
45 -12.044034 2 C py 188 -11.859899 7 C s
102 -9.229923 4 C px 44 9.010387 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440052D-01
MO Center= 9.7D-01, -4.4D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.365090 5 C s 188 -13.853594 7 C s
43 12.561313 2 C s 159 -11.773816 6 C s
161 -11.710831 6 C py 131 -11.408479 5 C px
276 -8.166690 13 H s 45 -6.316168 2 C py
44 6.042314 2 C px 266 5.776148 12 H s
Vector 69 Occ=0.000000D+00 E= 4.543137D-01
MO Center= -1.4D-01, -1.6D+00, -6.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.788363 5 C s 72 -20.426970 3 C s
43 17.854441 2 C s 101 -15.902435 4 C s
132 13.199826 5 C py 102 -11.731541 4 C px
188 -11.426727 7 C s 44 10.370623 2 C px
131 -9.991024 5 C px 160 9.915107 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813438D-01
MO Center= -1.7D+00, -3.2D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.103375 1 O s 130 -6.471722 5 C s
43 -5.050974 2 C s 235 -4.737550 9 H s
72 3.528544 3 C s 132 -3.381196 5 C py
102 3.275423 4 C px 103 -3.119162 4 C py
190 -2.653214 7 C py 217 2.611540 8 O s
Vector 71 Occ=0.000000D+00 E= 4.815205D-01
MO Center= -1.0D+00, -1.7D+00, 7.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.108495 7 C pz 46 -6.248976 2 C pz
162 -3.344559 6 C pz 220 -3.004801 8 O pz
75 2.936208 3 C pz 133 1.796350 5 C pz
17 1.691946 1 O pz 104 -1.649363 4 C pz
216 0.685845 8 O pz 189 0.663784 7 C px
Vector 72 Occ=0.000000D+00 E= 4.910514D-01
MO Center= -1.3D+00, -5.4D-01, 9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.104987 2 C s 101 -28.627654 4 C s
160 25.565369 6 C px 132 20.095937 5 C py
189 17.718460 7 C px 188 16.357586 7 C s
72 -16.224699 3 C s 190 -12.827743 7 C py
159 -10.863387 6 C s 14 -9.117983 1 O s
Vector 73 Occ=0.000000D+00 E= 4.970911D-01
MO Center= -5.5D-04, -9.1D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.889603 4 C s 159 -39.667483 6 C s
103 -18.291282 4 C py 130 -15.845297 5 C s
188 14.150473 7 C s 189 14.220980 7 C px
45 -13.468125 2 C py 132 -13.152656 5 C py
161 -9.072831 6 C py 43 -7.699524 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061130D-01
MO Center= 4.7D-01, 1.8D-01, -6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.235164 2 C s 101 -28.045528 4 C s
188 -24.599994 7 C s 130 22.854647 5 C s
131 -13.301939 5 C px 103 9.669052 4 C py
190 -6.817547 7 C py 102 6.417579 4 C px
44 6.288580 2 C px 266 5.592613 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236227D-01
MO Center= 2.1D-02, -7.2D-03, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.680901 5 C s 188 -13.615925 7 C s
161 -13.302367 6 C py 189 -9.766003 7 C px
44 9.556348 2 C px 73 -7.851213 3 C px
101 6.563356 4 C s 45 -5.387743 2 C py
190 5.091172 7 C py 276 -4.854456 13 H s
Vector 76 Occ=0.000000D+00 E= 5.451075D-01
MO Center= 2.8D-01, -2.1D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.871652 7 C s 159 -20.090965 6 C s
101 19.687050 4 C s 189 12.762453 7 C px
73 -10.021819 3 C px 72 -9.729772 3 C s
45 -7.898213 2 C py 160 7.662455 6 C px
217 -5.499075 8 O s 102 -4.966549 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595629D-01
MO Center= 3.9D-01, 2.0D-01, -5.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.057100 7 C s 43 -30.283943 2 C s
130 -29.632209 5 C s 159 13.683160 6 C s
101 11.298820 4 C s 132 10.935763 5 C py
161 10.848955 6 C py 44 -9.974931 2 C px
72 -9.551487 3 C s 102 -9.291878 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703498D-01
MO Center= -1.8D-01, -7.6D-01, -3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.100461 2 C s 159 -34.458065 6 C s
188 -14.697687 7 C s 189 14.143047 7 C px
190 -10.207245 7 C py 130 8.997692 5 C s
45 -7.439272 2 C py 132 -6.570011 5 C py
102 5.963655 4 C px 126 5.647253 5 C s
Vector 79 Occ=0.000000D+00 E= 5.958957D-01
MO Center= -2.0D-01, -2.4D-01, -1.5D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.123998 3 C s 14 -5.921230 1 O s
131 4.837715 5 C px 217 4.797777 8 O s
103 -4.430727 4 C py 39 4.279816 2 C s
74 4.289948 3 C py 44 -4.158753 2 C px
43 4.093379 2 C s 73 3.269060 3 C px
Vector 80 Occ=0.000000D+00 E= 6.008001D-01
MO Center= 6.2D-01, 2.4D-01, -7.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.121347 4 C s 43 -12.722302 2 C s
155 7.624858 6 C s 188 7.574989 7 C s
130 -7.374012 5 C s 184 6.041212 7 C s
68 -6.005585 3 C s 159 -5.327929 6 C s
217 -4.961363 8 O s 72 3.778247 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141906D-01
MO Center= 3.4D-01, 3.0D-01, -4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.377769 2 C s 72 -8.453319 3 C s
189 7.901836 7 C px 14 -7.777987 1 O s
184 7.779184 7 C s 68 7.384535 3 C s
159 -6.486430 6 C s 160 6.202971 6 C px
39 6.046367 2 C s 130 5.823114 5 C s
Vector 82 Occ=0.000000D+00 E= 6.342602D-01
MO Center= 8.1D-01, 6.8D-01, -9.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.489038 2 C s 159 -7.686796 6 C s
160 7.026993 6 C px 101 -6.621048 4 C s
130 -5.670508 5 C s 189 5.467721 7 C px
131 -4.744868 5 C px 72 4.579006 3 C s
190 -4.274182 7 C py 74 4.096368 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418501D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.915998 2 C pz 75 -0.677843 3 C pz
142 0.493314 5 C dxz 115 0.455303 4 C dyz
17 -0.387868 1 O pz 55 -0.368864 2 C dxz
173 -0.361188 6 C dyz 100 0.327885 4 C pz
84 -0.316809 3 C dxz 86 0.306653 3 C dyz
Vector 84 Occ=0.000000D+00 E= 6.553445D-01
MO Center= -5.3D-02, 6.4D-01, -1.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.387364 3 C s 159 14.382602 6 C s
101 -14.141863 4 C s 188 -13.320591 7 C s
73 8.291941 3 C px 102 7.732189 4 C px
160 -7.627319 6 C px 97 7.284112 4 C s
189 -7.094362 7 C px 68 -6.667823 3 C s
Vector 85 Occ=0.000000D+00 E= 6.751003D-01
MO Center= 3.0D-01, 5.8D-01, -4.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.499603 6 C s 101 -11.407389 4 C s
126 11.001735 5 C s 97 -9.575588 4 C s
73 8.358895 3 C px 68 7.465722 3 C s
155 -6.600649 6 C s 103 5.801679 4 C py
130 -5.212238 5 C s 72 4.944558 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805509D-01
MO Center= 7.8D-02, 1.0D+00, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.913725 3 C pz 75 -0.639691 3 C pz
67 -0.585092 3 C pz 42 0.568415 2 C pz
100 0.535325 4 C pz 38 -0.405565 2 C pz
96 -0.400723 4 C pz 191 -0.327126 7 C pz
183 -0.243282 7 C pz 162 0.233956 6 C pz
Vector 87 Occ=0.000000D+00 E= 6.955474D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.192865 3 C pz 46 -1.080545 2 C pz
129 1.045921 5 C pz 191 0.875577 7 C pz
162 -0.711595 6 C pz 71 -0.680974 3 C pz
158 0.633784 6 C pz 125 -0.575099 5 C pz
154 -0.432184 6 C pz 104 -0.388702 4 C pz
Vector 88 Occ=0.000000D+00 E= 6.977324D-01
MO Center= -2.4D-01, 2.2D-01, 2.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.475095 2 C s 159 -17.115257 6 C s
101 -14.669019 4 C s 189 13.038033 7 C px
130 -11.627097 5 C s 160 10.252245 6 C px
190 -8.357486 7 C py 73 8.072195 3 C px
161 7.720021 6 C py 126 -7.626748 5 C s
Vector 89 Occ=0.000000D+00 E= 7.224021D-01
MO Center= 6.7D-01, 2.1D-01, -7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.238230 4 C pz 162 0.932156 6 C pz
104 -0.811961 4 C pz 158 -0.727625 6 C pz
191 -0.607439 7 C pz 42 -0.596672 2 C pz
187 -0.553644 7 C pz 96 -0.525407 4 C pz
46 0.509197 2 C pz 71 -0.346809 3 C pz
Vector 90 Occ=0.000000D+00 E= 7.305191D-01
MO Center= 1.4D-01, 8.0D-01, -3.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.480932 3 C s 132 -17.146166 5 C py
102 14.362466 4 C px 188 -14.190756 7 C s
159 -13.508213 6 C s 160 -10.974226 6 C px
130 -8.708051 5 C s 103 -8.293720 4 C py
101 7.596232 4 C s 74 7.218299 3 C py
Vector 91 Occ=0.000000D+00 E= 7.336988D-01
MO Center= 2.3D-01, 3.7D-01, -4.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.819824 6 C s 101 -16.136619 4 C s
130 -15.853997 5 C s 43 -15.101363 2 C s
72 14.101566 3 C s 45 11.343940 2 C py
73 11.138186 3 C px 68 -10.849515 3 C s
155 -10.373607 6 C s 189 -9.203005 7 C px
Vector 92 Occ=0.000000D+00 E= 7.532431D-01
MO Center= 4.6D-01, 3.5D-01, -6.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.972388 7 C s 130 -30.935062 5 C s
43 -27.523796 2 C s 101 24.283551 4 C s
39 12.983494 2 C s 44 -10.971286 2 C px
103 -9.465526 4 C py 131 8.838169 5 C px
126 8.466844 5 C s 189 7.549919 7 C px
Vector 93 Occ=0.000000D+00 E= 7.593737D-01
MO Center= -6.3D-01, 3.3D-01, 3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.404394 3 C pz 46 1.330475 2 C pz
104 1.119544 4 C pz 187 -0.806718 7 C pz
71 0.658524 3 C pz 100 -0.616244 4 C pz
133 -0.591103 5 C pz 242 0.579975 9 H pz
158 0.507025 6 C pz 17 -0.373899 1 O pz
Vector 94 Occ=0.000000D+00 E= 7.733607D-01
MO Center= 2.2D-01, 3.4D-01, -3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.444826 2 C pz 158 -1.229067 6 C pz
162 1.194761 6 C pz 71 -1.133765 3 C pz
133 -0.875968 5 C pz 75 0.682322 3 C pz
129 0.634008 5 C pz 191 -0.531712 7 C pz
57 0.522243 2 C dyz 46 -0.507855 2 C pz
Vector 95 Occ=0.000000D+00 E= 7.770985D-01
MO Center= 1.1D+00, 4.2D-01, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.224611 5 C pz 104 2.095308 4 C pz
129 1.632622 5 C pz 162 1.624663 6 C pz
75 -1.546560 3 C pz 100 -1.465605 4 C pz
71 0.962306 3 C pz 46 0.895069 2 C pz
158 -0.870943 6 C pz 191 -0.832162 7 C pz
Vector 96 Occ=0.000000D+00 E= 7.836278D-01
MO Center= 1.2D+00, 2.9D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.551547 5 C s 188 -20.510907 7 C s
159 14.631600 6 C s 97 12.866418 4 C s
189 -10.114715 7 C px 101 -9.853546 4 C s
160 -9.445220 6 C px 126 -8.344752 5 C s
103 7.345093 4 C py 39 6.109518 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006721D-01
MO Center= 7.6D-01, 1.0D+00, -8.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.542667 2 C s 188 -29.248263 7 C s
130 24.521758 5 C s 101 -21.473414 4 C s
97 14.268888 4 C s 131 -13.283830 5 C px
126 -11.223318 5 C s 74 10.188592 3 C py
39 -9.965489 2 C s 159 -9.458279 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063481D-01
MO Center= 1.0D+00, 9.8D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.240303 2 C s 102 12.308266 4 C px
72 11.329653 3 C s 188 -10.959728 7 C s
132 -10.415402 5 C py 126 8.532795 5 C s
160 -7.424901 6 C px 255 -6.446212 11 H s
43 6.186874 2 C s 103 6.162569 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159323D-01
MO Center= 1.3D+00, 5.8D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.854241 6 C s 72 24.761085 3 C s
130 -24.271594 5 C s 73 17.923819 3 C px
43 -15.497899 2 C s 131 14.233067 5 C px
101 -13.586220 4 C s 160 -12.776409 6 C px
45 12.242220 2 C py 155 -12.172138 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161661D-01
MO Center= 2.2D-01, -1.4D-01, 1.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.607293 6 C s 72 2.279946 3 C s
130 -2.245508 5 C s 187 1.908337 7 C pz
46 1.797358 2 C pz 162 1.752262 6 C pz
191 -1.757879 7 C pz 42 -1.692633 2 C pz
133 -1.649791 5 C pz 75 -1.586758 3 C pz
Vector 101 Occ=0.000000D+00 E= 8.264576D-01
MO Center= 9.5D-01, 1.5D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.457440 2 C s 159 -16.048288 6 C s
160 15.089745 6 C px 101 -11.282704 4 C s
68 -10.661673 3 C s 184 -8.280259 7 C s
39 8.220171 2 C s 189 8.066170 7 C px
132 7.642796 5 C py 44 7.114052 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323807D-01
MO Center= 1.7D-01, -4.4D-01, -3.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.200346 7 C s 101 12.087984 4 C s
159 -8.854995 6 C s 126 7.680837 5 C s
39 -7.017629 2 C s 188 6.794490 7 C s
130 -6.599286 5 C s 103 -6.358080 4 C py
217 -5.797304 8 O s 161 -5.389706 6 C py
Vector 103 Occ=0.000000D+00 E= 8.586250D-01
MO Center= 6.8D-01, 3.4D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.812102 6 C pz 187 -0.754282 7 C pz
42 0.749917 2 C pz 71 -0.741441 3 C pz
46 0.529047 2 C pz 242 0.481303 9 H pz
173 0.465490 6 C dyz 262 0.459735 11 H pz
17 -0.431378 1 O pz 202 0.398146 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747441D-01
MO Center= 7.8D-01, 8.2D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.982320 3 C pz 187 0.710382 7 C pz
42 -0.693335 2 C pz 75 -0.602540 3 C pz
129 -0.603260 5 C pz 272 0.602719 12 H pz
84 0.469426 3 C dxz 46 0.448140 2 C pz
100 -0.370650 4 C pz 252 -0.369145 10 H pz
Vector 105 Occ=0.000000D+00 E= 8.794156D-01
MO Center= 4.9D-01, 1.7D-02, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.474173 7 C s 72 -11.974967 3 C s
130 -11.278102 5 C s 43 -10.619133 2 C s
132 10.247298 5 C py 68 9.362031 3 C s
102 -8.841893 4 C px 160 8.313940 6 C px
101 7.275460 4 C s 184 -6.994250 7 C s
Vector 106 Occ=0.000000D+00 E= 9.041948D-01
MO Center= -1.0D-01, -1.5D-01, -1.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.103360 7 C s 155 12.616551 6 C s
39 -9.249900 2 C s 72 7.958134 3 C s
132 -7.168109 5 C py 160 -6.029861 6 C px
68 5.663699 3 C s 189 -5.543455 7 C px
130 5.475418 5 C s 102 5.257644 4 C px
Vector 107 Occ=0.000000D+00 E= 9.167231D-01
MO Center= -3.5D-01, 5.5D-01, 1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.906881 6 C pz 187 -0.882324 7 C pz
242 -0.749046 9 H pz 100 -0.683147 4 C pz
46 -0.658155 2 C pz 55 0.506150 2 C dxz
262 0.490685 11 H pz 200 0.479006 7 C dxz
191 0.426494 7 C pz 129 -0.393943 5 C pz
Vector 108 Occ=0.000000D+00 E= 9.367816D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.212161 4 C s 155 10.053571 6 C s
159 -9.770886 6 C s 126 -9.535780 5 C s
39 8.679677 2 C s 72 8.547112 3 C s
68 -8.318227 3 C s 103 -8.269503 4 C py
132 -7.278769 5 C py 184 -7.167329 7 C s
Vector 109 Occ=0.000000D+00 E= 9.510233D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.549322 2 C s 72 -8.873822 3 C s
159 8.586309 6 C s 184 -8.610588 7 C s
101 -8.380300 4 C s 68 -7.655603 3 C s
132 7.480636 5 C py 41 7.396111 2 C py
97 7.335463 4 C s 128 -6.937182 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602862D-01
MO Center= 2.1D-01, 3.6D-02, -3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.712407 2 C dxz 202 0.652836 7 C dyz
282 0.609377 13 H pz 252 0.546990 10 H pz
113 0.453875 4 C dxz 144 0.409572 5 C dyz
57 -0.318494 2 C dyz 158 -0.317670 6 C pz
173 0.290796 6 C dyz 115 -0.263771 4 C dyz
Vector 111 Occ=0.000000D+00 E= 9.878674D-01
MO Center= 1.4D-01, 1.5D-01, -3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.451972 4 C s 43 -7.581509 2 C s
68 4.449113 3 C s 159 -4.410427 6 C s
41 -3.966734 2 C py 184 -3.959322 7 C s
132 -3.372105 5 C py 161 -3.328594 6 C py
103 -3.131045 4 C py 155 3.038513 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010247D+00
MO Center= 4.0D-02, 3.1D-01, -2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.235115 4 C s 159 -16.099774 6 C s
184 10.306148 7 C s 39 10.232205 2 C s
73 -9.812804 3 C px 130 9.659186 5 C s
72 -9.040392 3 C s 45 -7.112139 2 C py
161 -6.201115 6 C py 102 -5.646119 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042205D+00
MO Center= 2.2D-01, 3.6D-01, -3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.536184 2 C pz 71 -1.482077 3 C pz
187 -1.483533 7 C pz 158 1.130034 6 C pz
100 0.907302 4 C pz 86 0.851547 3 C dyz
129 -0.813017 5 C pz 171 -0.769114 6 C dxz
113 -0.487929 4 C dxz 144 0.486148 5 C dyz
Vector 114 Occ=0.000000D+00 E= 1.067644D+00
MO Center= -3.9D-01, 5.4D-01, 1.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.757563 2 C s 39 8.250186 2 C s
189 8.139899 7 C px 188 7.390613 7 C s
160 6.766533 6 C px 159 -6.513105 6 C s
101 -6.308930 4 C s 41 -6.133533 2 C py
69 -5.893141 3 C px 14 -5.554256 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095240D+00
MO Center= -1.2D-01, -4.9D-01, -8.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.037112 5 C s 185 12.946601 7 C px
41 -12.587505 2 C py 188 -12.570473 7 C s
43 10.760918 2 C s 159 -9.479801 6 C s
68 8.443627 3 C s 155 -7.193804 6 C s
39 6.081329 2 C s 184 -5.681786 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111465D+00
MO Center= 6.7D-02, 1.6D-01, -2.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.318085 4 C s 43 -8.301640 2 C s
186 -7.152979 7 C py 130 -6.888483 5 C s
188 6.105547 7 C s 217 -5.974016 8 O s
157 4.640582 6 C py 99 4.495773 4 C py
155 3.631408 6 C s 103 -3.354672 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125490D+00
MO Center= -2.8D-02, 2.2D-01, -1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.862898 2 C s 101 -10.718017 4 C s
68 9.912537 3 C s 40 -9.257557 2 C px
14 -8.749421 1 O s 130 7.974071 5 C s
103 5.472974 4 C py 70 -5.404634 3 C py
157 5.349666 6 C py 72 -5.215782 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151393D+00
MO Center= 9.8D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.035054 4 C dxz 158 1.032317 6 C pz
142 0.942781 5 C dxz 71 0.913349 3 C pz
144 0.752882 5 C dyz 252 -0.745576 10 H pz
262 -0.620468 11 H pz 282 -0.583974 13 H pz
202 0.545715 7 C dyz 115 0.540465 4 C dyz
Vector 119 Occ=0.000000D+00 E= 1.164857D+00
MO Center= 1.9D-01, 2.4D-01, -3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.848933 4 C s 39 8.030236 2 C s
97 -7.365947 4 C s 186 -7.147743 7 C py
159 -5.539976 6 C s 184 -5.480551 7 C s
41 -4.717174 2 C py 188 4.579080 7 C s
40 3.974154 2 C px 43 -3.845853 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184385D+00
MO Center= 1.1D+00, 6.1D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.765365 5 C pz 158 -1.495828 6 C pz
200 1.168022 7 C dxz 272 -0.992951 12 H pz
55 0.927109 2 C dxz 100 -0.884661 4 C pz
115 0.706667 4 C dyz 42 0.696616 2 C pz
84 0.685884 3 C dxz 86 0.689313 3 C dyz
Vector 121 Occ=0.000000D+00 E= 1.202187D+00
MO Center= 8.5D-01, 1.1D+00, -9.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.197796 4 C pz 71 -1.733537 3 C pz
129 -1.477851 5 C pz 171 0.985540 6 C dxz
262 -0.909717 11 H pz 144 -0.815922 5 C dyz
57 0.783671 2 C dyz 104 -0.764415 4 C pz
42 0.720133 2 C pz 75 0.693054 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226378D+00
MO Center= -4.3D-01, 2.1D-01, 1.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.476699 7 C s 184 8.396706 7 C s
130 -7.858323 5 C s 14 -6.587162 1 O s
44 -5.936003 2 C px 126 5.929338 5 C s
186 5.237719 7 C py 189 5.186610 7 C px
10 4.882653 1 O s 72 -4.885255 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241425D+00
MO Center= -1.7D+00, -3.0D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.796226 4 C s 155 10.380869 6 C s
43 -10.013319 2 C s 72 -9.859940 3 C s
126 -7.974380 5 C s 188 7.841813 7 C s
68 -7.560048 3 C s 159 7.391875 6 C s
14 7.023832 1 O s 132 6.229721 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245321D+00
MO Center= 2.1D-01, -5.5D-02, -3.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.303509 2 C pz 187 -1.162090 7 C pz
57 -1.092118 2 C dyz 202 -1.055192 7 C dyz
158 1.014266 6 C pz 282 -0.952435 13 H pz
191 -0.892252 7 C pz 115 -0.801025 4 C dyz
173 -0.800504 6 C dyz 17 -0.754461 1 O pz
Vector 125 Occ=0.000000D+00 E= 1.268699D+00
MO Center= 1.0D+00, 5.0D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.831763 3 C s 97 -8.842175 4 C s
43 7.791505 2 C s 130 7.169622 5 C s
188 -5.694991 7 C s 186 -4.391682 7 C py
184 -4.041526 7 C s 98 4.003405 4 C px
41 -3.936618 2 C py 128 3.912833 5 C py
Vector 126 Occ=0.000000D+00 E= 1.272946D+00
MO Center= -1.8D+00, -6.7D-03, 1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.012774 1 O pz 46 1.583318 2 C pz
17 -1.249467 1 O pz 42 -0.756068 2 C pz
9 -0.729332 1 O pz 84 -0.676231 3 C dxz
75 -0.664641 3 C pz 191 -0.551548 7 C pz
216 0.528408 8 O pz 55 0.445185 2 C dxz
Vector 127 Occ=0.000000D+00 E= 1.279060D+00
MO Center= -1.0D-01, -8.5D-01, -8.9D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.030920 3 C s 126 29.206836 5 C s
155 -29.182344 6 C s 97 -28.866662 4 C s
39 -28.360898 2 C s 184 22.376306 7 C s
40 -13.796572 2 C px 127 -13.831299 5 C px
70 -12.633434 3 C py 99 12.254555 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295337D+00
MO Center= -7.2D-02, -7.3D-02, -1.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.755857 7 C s 39 14.554055 2 C s
188 12.605959 7 C s 43 -12.511305 2 C s
155 11.357681 6 C s 101 10.598355 4 C s
130 -10.302223 5 C s 97 10.155783 4 C s
126 -9.598959 5 C s 68 -9.200718 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310580D+00
MO Center= 5.2D-01, 1.7D-01, -6.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.482947 5 C s 184 21.351507 7 C s
97 -20.281768 4 C s 155 -20.355921 6 C s
68 16.865614 3 C s 39 -16.478333 2 C s
99 10.431249 4 C py 127 -10.317324 5 C px
157 -10.160817 6 C py 101 -8.107110 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346758D+00
MO Center= -6.2D-01, 3.5D-01, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.190020 3 C s 188 10.611340 7 C s
39 -8.098024 2 C s 97 -6.813585 4 C s
160 6.827303 6 C px 132 6.439082 5 C py
72 -6.210411 3 C s 155 -6.066988 6 C s
70 -5.847951 3 C py 10 5.756982 1 O s
Vector 131 Occ=0.000000D+00 E= 1.349903D+00
MO Center= -3.8D-01, 4.9D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.361907 3 C s 155 -9.638264 6 C s
40 -6.939636 2 C px 184 5.814447 7 C s
70 -5.538776 3 C py 185 5.144841 7 C px
44 -4.524666 2 C px 64 -4.445829 3 C s
10 -4.414176 1 O s 14 -4.332759 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357012D+00
MO Center= -7.6D-01, -1.7D+00, 4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.073625 7 C pz 46 -2.428112 2 C pz
216 2.096724 8 O pz 220 -1.827900 8 O pz
162 -1.393099 6 C pz 202 1.202011 7 C dyz
75 1.055777 3 C pz 55 -0.956594 2 C dxz
17 0.807880 1 O pz 200 0.785708 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378609D+00
MO Center= 7.1D-02, 4.7D-01, -2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.033768 4 C s 184 -11.093816 7 C s
43 10.125300 2 C s 101 -8.721274 4 C s
10 7.448233 1 O s 39 -7.446057 2 C s
69 -6.360331 3 C px 40 5.640300 2 C px
155 -4.905482 6 C s 68 -4.248174 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385657D+00
MO Center= 5.2D-01, 2.3D-01, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.324947 2 C s 126 16.353188 5 C s
159 -12.918376 6 C s 39 -9.172649 2 C s
160 4.854833 6 C px 189 4.709055 7 C px
99 4.396880 4 C py 127 -4.373373 5 C px
97 -4.101722 4 C s 130 -4.093620 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402911D+00
MO Center= 5.4D-01, 8.1D-02, -6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.621531 4 C dxz 173 1.441480 6 C dyz
200 1.422448 7 C dxz 171 1.341907 6 C dxz
84 1.235185 3 C dxz 115 -0.927307 4 C dyz
71 0.797622 3 C pz 187 0.652961 7 C pz
129 -0.574099 5 C pz 86 0.528993 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415771D+00
MO Center= 2.2D-01, 1.7D-01, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.897749 5 C dyz 57 1.780358 2 C dyz
84 1.695074 3 C dxz 158 0.833440 6 C pz
173 0.796795 6 C dyz 115 0.786057 4 C dyz
171 0.691346 6 C dxz 200 -0.676686 7 C dxz
42 0.615083 2 C pz 71 -0.537415 3 C pz
Vector 137 Occ=0.000000D+00 E= 1.427214D+00
MO Center= 2.9D-01, -8.1D-03, -4.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.763543 4 C s 130 8.568845 5 C s
159 -8.036264 6 C s 97 -7.075117 4 C s
126 -6.808327 5 C s 155 5.318667 6 C s
39 4.675590 2 C s 184 -4.435540 7 C s
40 4.398799 2 C px 73 -4.412996 3 C px
Vector 138 Occ=0.000000D+00 E= 1.434987D+00
MO Center= -5.6D-01, -1.6D+00, 3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.151568 6 C s 43 22.481989 2 C s
189 12.591016 7 C px 160 6.111364 6 C px
190 -5.683260 7 C py 45 -5.583499 2 C py
39 -5.508214 2 C s 97 -5.035677 4 C s
126 3.494866 5 C s 72 -3.383541 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440937D+00
MO Center= 1.1D+00, -3.8D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.792858 5 C s 43 15.665942 2 C s
155 13.980037 6 C s 97 12.858261 4 C s
72 -10.850076 3 C s 159 -10.560470 6 C s
130 9.325899 5 C s 68 -6.956979 3 C s
160 6.902793 6 C px 156 -6.851522 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455838D+00
MO Center= 2.7D-01, 1.0D-01, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.654346 5 C dxz 202 1.359949 7 C dyz
42 -1.299028 2 C pz 187 1.242899 7 C pz
191 -1.145713 7 C pz 55 -1.121095 2 C dxz
46 1.081353 2 C pz 57 1.018807 2 C dyz
86 -0.899977 3 C dyz 115 -0.844103 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478595D+00
MO Center= 7.7D-01, 7.9D-01, -8.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.952319 4 C s 68 -10.932917 3 C s
39 10.144746 2 C s 184 -8.972018 7 C s
43 6.205666 2 C s 40 6.094300 2 C px
186 -5.286929 7 C py 101 -4.592497 4 C s
69 -3.676079 3 C px 70 3.613381 3 C py
Vector 142 Occ=0.000000D+00 E= 1.498083D+00
MO Center= 9.3D-01, 3.6D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.941782 5 C s 68 17.562805 3 C s
188 17.019827 7 C s 155 -16.801996 6 C s
97 -16.380900 4 C s 98 13.246409 4 C px
72 -12.959520 3 C s 128 -12.449456 5 C py
43 -12.303609 2 C s 69 11.974398 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501174D+00
MO Center= 7.0D-01, 1.0D+00, -8.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.152344 7 C s 97 -14.510785 4 C s
69 9.838555 3 C px 155 -9.876623 6 C s
41 9.274938 2 C py 43 -9.053281 2 C s
186 7.707870 7 C py 72 -5.956393 3 C s
98 5.774137 4 C px 126 5.735323 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511689D+00
MO Center= 6.9D-01, 4.1D-01, -8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.871074 3 C dyz 171 1.557560 6 C dxz
115 -1.339266 4 C dyz 173 -1.324496 6 C dyz
113 -1.166758 4 C dxz 84 -0.871321 3 C dxz
202 0.807984 7 C dyz 57 0.787102 2 C dyz
282 -0.757950 13 H pz 142 -0.715843 5 C dxz
Vector 145 Occ=0.000000D+00 E= 1.518805D+00
MO Center= 8.6D-01, -3.4D-01, -9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.889520 7 C s 155 -15.203403 6 C s
126 14.655571 5 C s 39 -12.064432 2 C s
186 10.791569 7 C py 159 9.008788 6 C s
188 -8.070043 7 C s 68 -7.172264 3 C s
157 -6.801238 6 C py 41 6.593171 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538551D+00
MO Center= 8.8D-01, 5.4D-01, -9.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.003593 3 C s 97 -19.561680 4 C s
126 17.303507 5 C s 39 -12.677397 2 C s
99 10.372428 4 C py 40 -8.862057 2 C px
70 -8.729221 3 C py 213 6.541118 8 O s
128 6.175104 5 C py 101 6.127419 4 C s
Vector 147 Occ=0.000000D+00 E= 1.555373D+00
MO Center= 2.9D-01, 6.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.552162 2 C s 39 11.362209 2 C s
155 -11.363804 6 C s 159 -9.721740 6 C s
101 -5.888284 4 C s 74 5.713114 3 C py
185 5.485734 7 C px 131 -5.339268 5 C px
189 5.353812 7 C px 102 5.127213 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578928D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.222658 7 C s 39 13.930788 2 C s
68 -10.331734 3 C s 160 9.543465 6 C px
130 -7.977142 5 C s 72 -7.273934 3 C s
10 6.645738 1 O s 40 6.397006 2 C px
132 6.283762 5 C py 126 6.220820 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604423D+00
MO Center= -8.4D-01, 7.2D-01, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.246372 6 C s 186 -9.349607 7 C py
41 -8.487211 2 C py 130 -8.065778 5 C s
184 -7.465401 7 C s 72 6.648136 3 C s
73 6.599900 3 C px 97 -6.118679 4 C s
128 5.732881 5 C py 213 -5.709302 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611840D+00
MO Center= 8.2D-01, 1.5D-02, -9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.394502 2 C s 186 -12.415944 7 C py
40 11.769706 2 C px 68 -9.723635 3 C s
213 -8.937924 8 O s 184 -8.153347 7 C s
126 7.699569 5 C s 10 7.041265 1 O s
43 -6.683566 2 C s 188 -5.180559 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637777D+00
MO Center= 4.2D-01, 2.6D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.276039 2 C s 68 -17.332622 3 C s
184 -16.516456 7 C s 43 -10.755221 2 C s
97 10.095914 4 C s 130 -9.913727 5 C s
155 9.828505 6 C s 188 9.128042 7 C s
131 6.981229 5 C px 41 -5.765798 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647186D+00
MO Center= 3.8D-01, 6.7D-02, -5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.768568 5 C dyz 113 -2.233585 4 C dxz
84 -1.786696 3 C dxz 171 1.675163 6 C dxz
57 -1.626260 2 C dyz 86 -1.592569 3 C dyz
115 1.442978 4 C dyz 173 1.293936 6 C dyz
200 1.065495 7 C dxz 229 0.576536 8 O dxz
Vector 153 Occ=0.000000D+00 E= 1.651582D+00
MO Center= 1.3D-02, 3.9D-01, -2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.253763 2 C s 188 15.330304 7 C s
184 -15.010993 7 C s 155 14.229410 6 C s
185 -13.723589 7 C px 130 -13.001942 5 C s
156 -10.797720 6 C px 101 9.205703 4 C s
70 8.762129 3 C py 41 8.289419 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668176D+00
MO Center= 3.4D-01, 6.8D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.885862 6 C s 101 -12.447100 4 C s
155 -11.906720 6 C s 68 -10.836349 3 C s
97 10.699394 4 C s 72 9.971346 3 C s
73 8.693058 3 C px 184 7.215468 7 C s
45 7.025825 2 C py 102 6.596083 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700392D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.857005 5 C dxz 115 -2.403106 4 C dyz
173 2.038707 6 C dyz 86 1.483381 3 C dyz
113 -1.330459 4 C dxz 133 1.292363 5 C pz
104 -1.236336 4 C pz 162 -1.222751 6 C pz
84 -1.196631 3 C dxz 191 1.194087 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.714855D+00
MO Center= 9.2D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.742302 2 C s 130 18.654814 5 C s
188 -12.740674 7 C s 97 9.588493 4 C s
159 -8.984374 6 C s 155 8.741748 6 C s
131 -7.915604 5 C px 101 -7.697586 4 C s
126 -7.538020 5 C s 72 -6.514294 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734178D+00
MO Center= 2.3D-01, -1.7D-01, -3.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.087664 7 C s 155 29.717485 6 C s
68 -28.365349 3 C s 39 26.900837 2 C s
126 -26.078637 5 C s 97 21.665323 4 C s
185 -12.189919 7 C px 40 11.125639 2 C px
213 -10.654059 8 O s 101 -10.296765 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817437D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.764096 6 C s 72 6.041720 3 C s
160 -5.037089 6 C px 43 -4.963193 2 C s
73 4.739514 3 C px 45 4.334371 2 C py
131 4.326578 5 C px 130 -4.103043 5 C s
101 -3.397835 4 C s 126 3.286508 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848117D+00
MO Center= -8.3D-02, -1.8D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.287593 2 C s 184 -14.828370 7 C s
126 -10.829443 5 C s 68 -10.724206 3 C s
97 10.775280 4 C s 186 -10.406459 7 C py
188 -8.700360 7 C s 155 8.394255 6 C s
40 7.990650 2 C px 157 7.216040 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899805D+00
MO Center= -3.0D-02, -7.8D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.870381 2 C s 68 -10.952178 3 C s
155 9.680150 6 C s 184 -6.427859 7 C s
186 -6.088554 7 C py 126 -5.922161 5 C s
213 -5.842403 8 O s 101 5.628496 4 C s
40 5.557613 2 C px 97 5.440746 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939093D+00
MO Center= -1.3D+00, -6.8D-01, 9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.398742 1 O dyz 200 -1.195646 7 C dxz
229 1.098145 8 O dxz 171 -1.001412 6 C dxz
242 -0.618805 9 H pz 144 -0.582187 5 C dyz
202 0.527402 7 C dyz 13 0.517329 1 O pz
42 -0.486671 2 C pz 231 -0.452580 8 O dyz
Vector 162 Occ=0.000000D+00 E= 1.944921D+00
MO Center= 4.4D-01, -4.4D-01, -5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.386607 6 C s 155 -5.778646 6 C s
43 -4.509485 2 C s 68 4.396772 3 C s
126 3.834688 5 C s 39 -3.621533 2 C s
73 3.141546 3 C px 172 3.078183 6 C dyy
97 -2.639714 4 C s 157 -2.606121 6 C py
Vector 163 Occ=0.000000D+00 E= 2.030912D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.728986 7 C s 68 -4.791146 3 C s
132 3.912578 5 C py 160 3.897612 6 C px
72 -3.799802 3 C s 130 -3.812595 5 C s
56 3.685322 2 C dyy 97 3.452708 4 C s
82 -3.385744 3 C dxx 161 3.019134 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075921D+00
MO Center= -1.3D+00, -2.8D-01, 9.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.735288 2 C dxz 26 1.679452 1 O dxz
231 1.024968 8 O dyz 84 -0.787267 3 C dxz
86 0.766437 3 C dyz 13 0.750206 1 O pz
200 0.555371 7 C dxz 113 -0.455800 4 C dxz
216 0.405457 8 O pz 171 0.352473 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.093353D+00
MO Center= 9.6D-01, 7.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.338020 6 C s 39 4.805087 2 C s
98 -4.759089 4 C px 186 -4.707419 7 C py
68 -4.604411 3 C s 128 4.620787 5 C py
184 -4.460598 7 C s 69 -4.316618 3 C px
141 4.132627 5 C dxy 112 -3.698517 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104299D+00
MO Center= -9.7D-01, -2.9D-01, 6.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.395465 2 C dyz 200 -1.945945 7 C dxz
171 -1.445875 6 C dxz 28 -1.393050 1 O dyz
144 -1.391000 5 C dyz 84 1.376239 3 C dxz
86 1.217959 3 C dyz 202 1.110639 7 C dyz
113 1.099397 4 C dxz 173 -0.909278 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151318D+00
MO Center= 9.7D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.135820 4 C s 68 -6.577976 3 C s
112 -5.807795 4 C dxy 83 -5.460767 3 C dxy
126 -4.223430 5 C s 141 -3.701769 5 C dxy
69 -3.553101 3 C px 39 3.120783 2 C s
159 -3.010960 6 C s 40 2.708106 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164760D+00
MO Center= 1.5D+00, 6.7D-02, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.304366 5 C s 155 -8.631034 6 C s
97 -7.852231 4 C s 143 5.413052 5 C dyy
68 5.148031 3 C s 130 5.165755 5 C s
157 -5.041695 6 C py 39 -4.534412 2 C s
127 -4.326099 5 C px 99 4.154158 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257950D+00
MO Center= -1.5D-01, -3.9D-01, -5.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.978703 4 C s 43 -9.418380 2 C s
155 9.005027 6 C s 68 -8.603826 3 C s
126 -7.684167 5 C s 40 7.641969 2 C px
97 6.865367 4 C s 188 6.593086 7 C s
186 -5.629703 7 C py 39 5.310094 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366875D+00
MO Center= 3.1D-01, 5.7D-01, -4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.858984 11 H s 114 -8.663466 4 C dyy
112 -7.543845 4 C dxy 244 -7.402488 10 H s
93 -7.095518 4 C s 97 6.761320 4 C s
83 -6.435161 3 C dxy 85 5.768493 3 C dyy
68 -5.256215 3 C s 64 5.107684 3 C s
Vector 171 Occ=0.000000D+00 E= 2.374980D+00
MO Center= -6.5D-01, -1.1D+00, 3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.571997 7 C dyz 55 -1.969703 2 C dxz
231 1.639495 8 O dyz 200 1.242161 7 C dxz
216 1.131106 8 O pz 26 -1.065412 1 O dxz
229 1.008377 8 O dxz 173 -0.893362 6 C dyz
86 -0.776979 3 C dyz 171 0.701211 6 C dxz
Vector 172 Occ=0.000000D+00 E= 2.388607D+00
MO Center= -4.0D-01, 1.3D-01, 1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.817912 5 C dxx 264 -7.655643 12 H s
122 6.996746 5 C s 130 6.952519 5 C s
172 -5.980517 6 C dyy 126 -5.206031 5 C s
114 -5.121765 4 C dyy 274 5.023645 13 H s
151 -4.936452 6 C s 254 4.882347 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506805D+00
MO Center= -9.8D-01, 1.6D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.200989 4 C s 140 9.653175 5 C dxx
10 9.562890 1 O s 43 9.163081 2 C s
264 -8.665371 12 H s 126 -7.899531 5 C s
97 7.569843 4 C s 155 7.225223 6 C s
234 -7.215132 9 H s 274 7.192546 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545576D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.315547 1 O s 130 4.084066 5 C s
126 3.771185 5 C s 72 -3.617411 3 C s
53 -3.302528 2 C dxx 11 3.249309 1 O px
39 -3.206423 2 C s 159 2.817157 6 C s
103 2.688879 4 C py 264 2.650877 12 H s
Vector 175 Occ=0.000000D+00 E= 2.634090D+00
MO Center= -7.8D-01, 4.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.393441 3 C dxy 68 11.042735 3 C s
130 -10.594214 5 C s 97 -10.172867 4 C s
39 -10.033454 2 C s 126 9.843275 5 C s
244 9.774053 10 H s 112 9.049592 4 C dxy
254 -8.345296 11 H s 155 -8.085066 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701727D+00
MO Center= -5.9D-01, -9.0D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.119464 6 C dxy 10 -7.545788 1 O s
274 7.316492 13 H s 199 6.691127 7 C dxy
126 -6.132855 5 C s 264 -5.835002 12 H s
140 5.747034 5 C dxx 155 5.196282 6 C s
172 -4.100289 6 C dyy 188 3.900342 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797505D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628498 3 C pz 38 0.609443 2 C pz
125 0.602371 5 C pz 96 0.583086 4 C pz
63 -0.568824 3 C pz 183 0.564954 7 C pz
121 -0.553615 5 C pz 92 -0.536349 4 C pz
34 -0.532365 2 C pz 154 0.486187 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813619D+00
MO Center= -9.1D-01, -1.1D+00, 6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.596080 6 C s 43 7.494805 2 C s
188 -6.997504 7 C s 159 -5.721348 6 C s
199 5.146987 7 C dxy 213 -4.861244 8 O s
126 -4.768950 5 C s 68 -4.458169 3 C s
170 4.438319 6 C dxy 40 3.863201 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835725D+00
MO Center= -8.1D-01, -1.4D+00, 5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.442476 8 O s 186 6.482996 7 C py
39 -5.318574 2 C s 10 -5.235692 1 O s
215 4.706430 8 O py 180 -4.364783 7 C s
201 -4.273510 7 C dyy 40 -4.196952 2 C px
185 3.919397 7 C px 72 3.626500 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946292D+00
MO Center= -1.5D+00, 8.6D-02, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.373179 6 C s 101 6.281147 4 C s
188 6.094853 7 C s 189 4.498575 7 C px
68 3.309058 3 C s 54 -3.024176 2 C dxy
44 -2.761714 2 C px 201 -2.735334 7 C dyy
130 -2.646106 5 C s 213 2.627356 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973843D+00
MO Center= 1.1D+00, 7.1D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.256148 5 C pz 67 -1.077211 3 C pz
121 -0.933387 5 C pz 63 0.795188 3 C pz
113 -0.556942 4 C dxz 154 0.416379 6 C pz
57 0.403929 2 C dyz 173 -0.369379 6 C dyz
200 -0.362008 7 C dxz 129 -0.351232 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990477D+00
MO Center= 1.1D+00, 7.7D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.347334 4 C pz 92 -0.992811 4 C pz
154 -0.921697 6 C pz 144 -0.708692 5 C dyz
150 0.680637 6 C pz 84 -0.548273 3 C dxz
38 -0.469206 2 C pz 100 -0.354799 4 C pz
34 0.336458 2 C pz 162 -0.322574 6 C pz
Vector 183 Occ=0.000000D+00 E= 2.991563D+00
MO Center= 1.3D+00, 9.6D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.046547 5 C s 254 3.254270 11 H s
264 3.037079 12 H s 213 -2.863743 8 O s
101 2.786752 4 C s 184 2.772067 7 C s
244 2.533804 10 H s 40 -2.372178 2 C px
10 -2.303622 1 O s 274 1.934984 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013911D+00
MO Center= 5.7D-02, 1.6D-03, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.259539 2 C pz 154 -0.976834 6 C pz
34 -0.895259 2 C pz 150 0.728237 6 C pz
67 -0.533440 3 C pz 200 0.446854 7 C dxz
84 0.439887 3 C dxz 183 0.418574 7 C pz
86 0.407068 3 C dyz 63 0.389911 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066590D+00
MO Center= -1.2D-01, -4.3D-01, -8.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.478814 7 C pz 179 -1.011949 7 C pz
231 -0.653817 8 O dyz 67 -0.647524 3 C pz
187 -0.644553 7 C pz 57 0.639995 2 C dyz
200 -0.597475 7 C dxz 38 -0.587290 2 C pz
125 -0.486918 5 C pz 42 0.475613 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135810D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.932194 2 C s 186 -3.905440 7 C py
264 3.719980 12 H s 184 -3.479034 7 C s
244 -3.316589 10 H s 127 -3.114562 5 C px
130 2.899230 5 C s 274 2.884088 13 H s
254 -2.835616 11 H s 40 2.631084 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163824D+00
MO Center= 2.6D-01, 2.3D-01, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.713484 2 C s 159 -6.762725 6 C s
189 4.301250 7 C px 160 3.573467 6 C px
155 2.902457 6 C s 190 -2.605907 7 C py
101 -2.270553 4 C s 186 -1.968865 7 C py
45 -1.886733 2 C py 274 1.847793 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201251D+00
MO Center= 1.1D+00, 5.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.901984 6 C s 68 5.666324 3 C s
70 -3.823450 3 C py 244 3.786832 10 H s
274 3.701480 13 H s 157 3.605018 6 C py
39 -3.132944 2 C s 127 2.929443 5 C px
126 -2.905285 5 C s 254 -2.717783 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254031D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.829874 5 C dyz 51 0.787444 2 C dyz
78 -0.687852 3 C dxz 107 0.676445 4 C dxz
165 -0.623354 6 C dxz 194 0.618306 7 C dxz
57 -0.517895 2 C dyz 80 -0.515651 3 C dyz
144 -0.468596 5 C dyz 109 -0.458158 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266723D+00
MO Center= 6.5D-01, 3.6D-01, -7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760631 5 C dxz 183 0.723015 7 C pz
109 0.653380 4 C dyz 167 -0.614815 6 C dyz
49 -0.608312 2 C dxz 80 0.574684 3 C dyz
84 0.496180 3 C dxz 142 -0.469043 5 C dxz
107 0.466122 4 C dxz 179 -0.465174 7 C pz
Vector 191 Occ=0.000000D+00 E= 3.298142D+00
MO Center= 6.6D-01, 3.5D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928426 5 C pz 154 0.885528 6 C pz
38 0.872475 2 C pz 67 -0.876751 3 C pz
96 0.851628 4 C pz 115 -0.794024 4 C dyz
202 -0.760758 7 C dyz 173 0.744213 6 C dyz
55 0.707688 2 C dxz 142 0.708791 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328368D+00
MO Center= -4.2D-01, 5.2D-02, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.999643 1 O s 43 5.568326 2 C s
159 -4.848864 6 C s 213 4.104194 8 O s
14 -3.024333 1 O s 68 -2.560841 3 C s
189 1.918396 7 C px 27 -1.758084 1 O dyy
45 -1.729816 2 C py 29 -1.646990 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408004D+00
MO Center= 4.8D-01, 2.5D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.436557 4 C s 10 2.375668 1 O s
159 -2.370129 6 C s 43 1.976956 2 C s
155 -1.660903 6 C s 184 -1.527281 7 C s
101 1.505387 4 C s 213 1.473817 8 O s
72 1.222764 3 C s 132 -1.115600 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424787D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.769952 8 O s 10 4.596045 1 O s
43 4.284785 2 C s 126 3.654102 5 C s
159 -2.540212 6 C s 157 -2.227969 6 C py
14 -2.181280 1 O s 186 2.127263 7 C py
39 -1.908386 2 C s 189 1.878970 7 C px
Vector 195 Occ=0.000000D+00 E= 3.479155D+00
MO Center= 7.0D-01, 2.2D-01, -8.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.993402 2 C s 68 -4.896132 3 C s
184 3.620700 7 C s 70 2.449106 3 C py
213 2.429278 8 O s 160 2.217864 6 C px
101 -2.136337 4 C s 97 2.015484 4 C s
131 -1.831062 5 C px 159 -1.755691 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482273D+00
MO Center= 8.1D-01, 4.9D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.925819 6 C dyz 78 -0.800224 3 C dxz
113 -0.735774 4 C dxz 136 -0.736022 5 C dxz
142 0.713106 5 C dxz 80 0.629964 3 C dyz
107 0.595710 4 C dxz 173 -0.594107 6 C dyz
86 -0.516837 3 C dyz 84 0.494650 3 C dxz
Vector 197 Occ=0.000000D+00 E= 3.489934D+00
MO Center= -1.4D-01, -5.7D-01, -6.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.915132 8 O s 155 11.419527 6 C s
39 9.563779 2 C s 68 -9.435990 3 C s
126 -8.907024 5 C s 188 -8.244938 7 C s
43 8.129135 2 C s 186 -7.189154 7 C py
184 -7.111536 7 C s 40 5.568410 2 C px
Vector 198 Occ=0.000000D+00 E= 3.491699D+00
MO Center= 7.1D-01, 5.7D-01, -8.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.913677 4 C dyz 109 0.884083 4 C dyz
138 -0.851068 5 C dyz 86 0.745377 3 C dyz
51 0.687342 2 C dyz 49 0.660984 2 C dxz
144 0.645930 5 C dyz 80 -0.559009 3 C dyz
136 0.503086 5 C dxz 194 0.498499 7 C dxz
Vector 199 Occ=0.000000D+00 E= 3.504134D+00
MO Center= 3.2D-01, 2.6D-01, -4.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.517171 1 O s 43 7.346715 2 C s
97 6.876191 4 C s 184 -6.528909 7 C s
68 -5.544283 3 C s 40 5.031580 2 C px
155 4.705327 6 C s 213 -4.721878 8 O s
159 -4.333585 6 C s 69 -3.567549 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535101D+00
MO Center= 3.4D-01, -1.5D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.957668 6 C dxz 196 -0.846836 7 C dyz
51 0.803541 2 C dyz 57 -0.798081 2 C dyz
171 -0.710362 6 C dxz 194 -0.615419 7 C dxz
202 0.614343 7 C dyz 187 -0.580398 7 C pz
80 -0.547381 3 C dyz 138 -0.520303 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562719D+00
MO Center= 6.4D-01, 6.5D-01, -7.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.456380 2 C s 213 -5.321166 8 O s
186 -4.572035 7 C py 40 4.520807 2 C px
43 4.245041 2 C s 184 -4.259274 7 C s
126 -4.183081 5 C s 10 3.842857 1 O s
70 3.382853 3 C py 68 -2.928495 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566955D+00
MO Center= 4.9D-01, 4.0D-01, -6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.701079 4 C s 39 5.271540 2 C s
97 4.574814 4 C s 126 -4.529928 5 C s
10 3.872115 1 O s 159 3.353478 6 C s
43 2.824834 2 C s 155 -2.585428 6 C s
14 -2.438248 1 O s 213 -2.312086 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575682D+00
MO Center= 2.5D-01, 6.5D-02, -4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.858921 2 C dxz 194 -0.857474 7 C dxz
107 0.828348 4 C dxz 200 0.807928 7 C dxz
49 0.792497 2 C dxz 196 0.763839 7 C dyz
165 0.683272 6 C dxz 42 0.529135 2 C pz
84 0.530266 3 C dxz 202 -0.517546 7 C dyz
Vector 204 Occ=0.000000D+00 E= 3.576101D+00
MO Center= 6.0D-01, 8.1D-01, -7.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.185153 3 C s 103 4.306599 4 C py
130 3.938204 5 C s 39 -3.317587 2 C s
70 -3.327486 3 C py 159 3.208955 6 C s
101 -3.119744 4 C s 184 -3.065510 7 C s
99 3.015030 4 C py 41 -2.868728 2 C py
Vector 205 Occ=0.000000D+00 E= 3.590123D+00
MO Center= 1.1D+00, -8.2D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.589877 2 C s 155 -5.607326 6 C s
159 -5.486211 6 C s 160 4.483569 6 C px
130 4.394527 5 C s 72 -4.098808 3 C s
126 3.928620 5 C s 131 -3.760571 5 C px
213 3.681302 8 O s 157 -3.645452 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675722D+00
MO Center= 4.9D-01, 2.9D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.624053 3 C s 213 -4.430936 8 O s
186 -4.217337 7 C py 68 -4.032780 3 C s
40 3.978488 2 C px 188 -3.627197 7 C s
132 -3.439974 5 C py 39 3.291739 2 C s
126 -2.840720 5 C s 102 2.807700 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682694D+00
MO Center= 6.5D-01, 1.6D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.517478 6 C s 43 -5.016172 2 C s
40 -2.993586 2 C px 130 -2.848502 5 C s
45 2.585820 2 C py 101 -2.543943 4 C s
127 2.314100 5 C px 189 -2.030805 7 C px
73 1.908517 3 C px 44 -1.852297 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710542D+00
MO Center= 2.1D-01, 3.4D-01, -3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.326033 7 C dyz 196 1.252801 7 C dyz
107 -0.951541 4 C dxz 113 0.949889 4 C dxz
57 -0.687092 2 C dyz 51 0.597782 2 C dyz
71 0.559063 3 C pz 100 -0.553414 4 C pz
115 0.528047 4 C dyz 78 -0.499561 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724809D+00
MO Center= 6.5D-01, -9.7D-02, -7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.308991 7 C dxz 194 1.199885 7 C dxz
171 -0.791831 6 C dxz 138 -0.777356 5 C dyz
115 0.726769 4 C dyz 109 -0.716429 4 C dyz
144 0.675911 5 C dyz 158 0.678162 6 C pz
165 0.664562 6 C dxz 86 -0.620048 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740160D+00
MO Center= 8.1D-01, 3.6D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.189879 2 C dxz 49 -0.986428 2 C dxz
142 -0.973703 5 C dxz 173 -0.943464 6 C dyz
167 0.849921 6 C dyz 136 0.844556 5 C dxz
129 0.837550 5 C pz 115 0.699497 4 C dyz
109 -0.649864 4 C dyz 84 -0.612034 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746067D+00
MO Center= -2.7D-01, -1.8D-01, 4.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.729698 7 C s 97 8.139021 4 C s
126 -5.866880 5 C s 101 -5.802367 4 C s
155 5.767161 6 C s 68 -5.119368 3 C s
274 4.462288 13 H s 72 4.391849 3 C s
130 -4.412646 5 C s 159 4.214698 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757784D+00
MO Center= 5.6D-01, 2.2D-01, -6.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.227613 2 C s 68 -3.636832 3 C s
97 3.438927 4 C s 184 -2.906599 7 C s
186 -2.401771 7 C py 264 -2.195000 12 H s
244 -1.944235 10 H s 72 1.921007 3 C s
10 -1.750037 1 O s 159 1.685557 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761964D+00
MO Center= 4.5D-01, 4.4D-01, -5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.960083 6 C dxz 165 0.909325 6 C dxz
57 -0.901912 2 C dyz 84 -0.895308 3 C dxz
51 0.882215 2 C dyz 78 0.872331 3 C dxz
138 0.845243 5 C dyz 144 -0.842521 5 C dyz
80 0.647834 3 C dyz 86 -0.622936 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807511D+00
MO Center= 4.6D-01, 4.8D-01, -6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.050936 5 C s 97 14.803024 4 C s
155 10.252097 6 C s 68 -8.716729 3 C s
184 -6.498608 7 C s 99 -6.281179 4 C py
127 6.179795 5 C px 39 5.726755 2 C s
157 4.550157 6 C py 69 -4.312254 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863933D+00
MO Center= 5.8D-01, -9.2D-02, -7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.306578 6 C s 184 -6.139913 7 C s
185 -4.232147 7 C px 39 3.648748 2 C s
254 3.410118 11 H s 130 -3.224162 5 C s
156 -3.021253 6 C px 244 -2.945355 10 H s
114 -2.740609 4 C dyy 43 -2.457397 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867821D+00
MO Center= 5.5D-01, 3.0D-01, -6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.743057 2 C dxz 202 -1.685802 7 C dyz
142 1.657563 5 C dxz 115 -1.458847 4 C dyz
86 1.450616 3 C dyz 173 1.447905 6 C dyz
71 -1.037082 3 C pz 129 -1.037443 5 C pz
100 0.991677 4 C pz 158 0.978962 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884034D+00
MO Center= 7.6D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.182575 3 C s 39 -5.243568 2 C s
97 -4.730695 4 C s 130 4.402505 5 C s
188 -4.090965 7 C s 122 -3.333659 5 C s
98 3.277865 4 C px 156 3.018128 6 C px
41 -2.930723 2 C py 143 -2.640917 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898549D+00
MO Center= -1.6D-01, 6.3D-01, -6.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.272729 5 C dyz 113 -1.070798 4 C dxz
171 1.041393 6 C dxz 84 -0.956184 3 C dxz
200 0.891428 7 C dxz 138 -0.840393 5 C dyz
57 -0.715207 2 C dyz 107 0.703194 4 C dxz
239 0.679981 9 H pz 78 0.664633 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913943D+00
MO Center= 2.6D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.440747 2 C s 68 -10.296239 3 C s
126 -8.748936 5 C s 97 8.517918 4 C s
155 8.551353 6 C s 184 -8.365999 7 C s
70 5.570110 3 C py 40 5.439360 2 C px
127 4.772921 5 C px 264 -4.422281 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925128D+00
MO Center= 4.3D-01, 2.9D-01, -5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.161521 7 C s 39 4.925170 2 C s
186 -4.349251 7 C py 72 -4.142120 3 C s
132 3.771545 5 C py 160 3.752699 6 C px
54 -3.371010 2 C dxy 112 -3.202304 4 C dxy
102 -2.993239 4 C px 40 2.845997 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968454D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685834 2 C dyz 239 0.989148 9 H pz
200 -0.911456 7 C dxz 51 -0.895124 2 C dyz
144 -0.781517 5 C dyz 84 0.764200 3 C dxz
171 -0.660367 6 C dxz 202 0.644807 7 C dyz
86 0.635803 3 C dyz 242 -0.574369 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026616D+00
MO Center= 6.0D-01, 3.4D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.514979 7 C s 39 16.911250 2 C s
68 -13.141565 3 C s 97 13.061758 4 C s
155 12.939353 6 C s 126 -11.965121 5 C s
112 8.457856 4 C dxy 186 -7.619906 7 C py
40 7.499474 2 C px 170 -6.966413 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059462D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.298290 7 C s 72 4.950152 3 C s
132 -4.317221 5 C py 159 -4.271235 6 C s
54 -3.824296 2 C dxy 102 3.429889 4 C px
141 -3.291574 5 C dxy 43 3.033566 2 C s
128 2.690256 5 C py 185 2.702146 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097179D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.676148 10 H pz 269 0.615281 12 H pz
259 0.598623 11 H pz 252 -0.554643 10 H pz
80 -0.477046 3 C dyz 272 -0.470444 12 H pz
262 -0.450240 11 H pz 86 0.447864 3 C dyz
136 -0.427252 5 C dxz 109 -0.397765 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138432D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.816557 10 H pz 252 -0.729036 10 H pz
269 -0.709802 12 H pz 142 -0.694967 5 C dxz
136 0.682596 5 C dxz 272 0.627058 12 H pz
86 0.612498 3 C dyz 80 -0.577225 3 C dyz
78 0.430135 3 C dxz 84 -0.408447 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163372D+00
MO Center= 1.5D+00, 9.7D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857481 11 H pz 115 0.809534 4 C dyz
262 -0.796235 11 H pz 109 -0.717440 4 C dyz
279 -0.640822 13 H pz 167 -0.577560 6 C dyz
173 0.579147 6 C dyz 282 0.570170 13 H pz
86 -0.395657 3 C dyz 113 0.366208 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182009D+00
MO Center= -6.3D-01, 4.9D-01, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.474698 2 C s 68 6.542123 3 C s
130 6.149558 5 C s 155 -5.444988 6 C s
97 -4.973997 4 C s 126 4.779826 5 C s
39 -4.037617 2 C s 188 -3.675314 7 C s
101 -3.541007 4 C s 159 -3.144319 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189630D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.827066 13 H pz 282 -0.759007 13 H pz
142 -0.667442 5 C dxz 269 -0.648130 12 H pz
272 0.638533 12 H pz 173 -0.589937 6 C dyz
158 0.535948 6 C pz 129 -0.519606 5 C pz
167 0.505040 6 C dyz 136 0.479008 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211891D+00
MO Center= 1.7D-01, 1.8D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.058011 2 C s 126 -11.587962 5 C s
68 -10.657601 3 C s 155 10.360511 6 C s
184 -9.301929 7 C s 97 9.185229 4 C s
159 -5.277539 6 C s 70 4.496603 3 C py
40 4.185496 2 C px 43 4.139478 2 C s
Vector 230 Occ=0.000000D+00 E= 4.250021D+00
MO Center= 3.1D-01, 7.8D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.928130 4 C s 184 -5.171056 7 C s
254 5.068443 11 H s 68 -5.021886 3 C s
93 -4.178200 4 C s 112 -3.903765 4 C dxy
114 -3.845364 4 C dyy 39 3.576757 2 C s
43 3.478423 2 C s 101 -3.131936 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266300D+00
MO Center= 7.1D-01, 4.5D-01, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.675765 4 C s 126 -3.665512 5 C s
264 -3.629179 12 H s 140 3.352949 5 C dxx
254 2.871780 11 H s 114 -2.742235 4 C dyy
244 2.750220 10 H s 274 -2.605851 13 H s
122 2.513288 5 C s 83 2.243923 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286732D+00
MO Center= 6.5D-01, 4.9D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.866865 6 C s 126 8.635505 5 C s
184 7.480847 7 C s 39 -5.426810 2 C s
97 -5.218771 4 C s 274 -5.195416 13 H s
188 4.970615 7 C s 140 -4.577537 5 C dxx
264 4.421098 12 H s 151 4.398410 6 C s
Vector 233 Occ=0.000000D+00 E= 4.325980D+00
MO Center= 3.4D-01, 1.8D-01, -4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.267073 4 C s 68 4.868538 3 C s
184 3.896205 7 C s 170 3.720496 6 C dxy
159 -3.462796 6 C s 101 3.057449 4 C s
126 2.934871 5 C s 39 -2.864472 2 C s
155 -2.853955 6 C s 199 2.570576 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373895D+00
MO Center= 9.0D-01, 7.1D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.078312 4 C s 68 -7.109793 3 C s
43 5.288169 2 C s 101 -5.105802 4 C s
64 4.172545 3 C s 93 -4.026603 4 C s
126 -4.034262 5 C s 155 3.977360 6 C s
184 -3.937734 7 C s 82 3.462147 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406948D+00
MO Center= -2.3D-01, 6.3D-01, 2.6D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.323738 3 C s 126 7.779367 5 C s
39 -5.661458 2 C s 155 -5.538985 6 C s
97 -5.121345 4 C s 130 -3.556702 5 C s
93 3.098306 4 C s 41 -3.022416 2 C py
122 -2.802678 5 C s 70 -2.461729 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426652D+00
MO Center= 1.6D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.330296 4 C s 128 -4.586264 5 C py
126 -4.269552 5 C s 72 -4.052607 3 C s
99 -4.055291 4 C py 143 3.011877 5 C dyy
93 -2.708187 4 C s 111 -2.711028 4 C dxx
102 -2.603466 4 C px 132 2.541344 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433548D+00
MO Center= -8.0D-01, 1.1D+00, 5.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.576592 3 C s 101 -4.481400 4 C s
39 -3.422932 2 C s 40 -3.308860 2 C px
69 2.947049 3 C px 10 -2.709833 1 O s
43 2.547565 2 C s 98 2.541557 4 C px
170 -2.482164 6 C dxy 184 2.259255 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508861D+00
MO Center= 4.7D-01, 4.2D-01, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.480037 2 C s 159 -7.308581 6 C s
155 5.980024 6 C s 188 -5.703083 7 C s
39 -5.355436 2 C s 126 -4.999712 5 C s
130 5.002558 5 C s 128 4.474407 5 C py
41 -4.450177 2 C py 69 -4.377906 3 C px
Vector 239 Occ=0.000000D+00 E= 4.535420D+00
MO Center= 7.6D-01, 7.2D-02, -8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.536273 3 C s 41 -4.623051 2 C py
130 -4.636250 5 C s 128 4.411233 5 C py
274 4.227773 13 H s 83 4.161321 3 C dxy
185 4.131263 7 C px 98 -4.075485 4 C px
69 -3.771719 3 C px 73 3.788676 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580526D+00
MO Center= 4.7D-01, 7.7D-02, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.044086 11 H s 112 -5.218018 4 C dxy
114 -5.153854 4 C dyy 264 -4.286325 12 H s
140 4.181829 5 C dxx 244 -4.024877 10 H s
184 -3.984901 7 C s 83 -3.817533 3 C dxy
85 3.299935 3 C dyy 159 -3.121059 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730320D+00
MO Center= 3.2D-01, 2.4D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.534750 7 C s 39 7.465717 2 C s
56 -7.091277 2 C dyy 93 -6.192650 4 C s
122 6.221828 5 C s 199 -6.036974 7 C dxy
64 5.845390 3 C s 151 -5.563093 6 C s
126 -5.482938 5 C s 68 -5.418782 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839267D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.893071 4 C s 126 2.656914 5 C s
244 2.601462 10 H s 159 2.475894 6 C s
264 -2.363907 12 H s 83 2.152273 3 C dxy
188 -2.161298 7 C s 68 -2.038077 3 C s
160 -2.005352 6 C px 189 -1.924944 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881897D+00
MO Center= 4.1D-01, 7.9D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.641550 3 C s 188 -4.730061 7 C s
155 -4.471065 6 C s 43 4.334840 2 C s
130 4.109984 5 C s 170 3.694278 6 C dxy
83 -3.310957 3 C dxy 40 -2.493028 2 C px
101 -2.479200 4 C s 274 2.223313 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068986D+00
MO Center= 9.2D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.961413 6 C dxy 39 -2.195787 2 C s
274 1.993679 13 H s 264 -1.955618 12 H s
35 1.743066 2 C s 199 1.734923 7 C dxy
130 -1.691207 5 C s 254 -1.684136 11 H s
101 -1.625539 4 C s 85 -1.561527 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187600D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517150 1 O pz 5 -1.221443 1 O pz
13 -1.071336 1 O pz 46 -0.771182 2 C pz
17 0.548320 1 O pz 212 0.387024 8 O pz
75 0.374015 3 C pz 191 0.339365 7 C pz
208 -0.326095 8 O pz 42 0.304514 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231092D+00
MO Center= 4.9D-01, 5.6D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.587968 2 C s 159 -4.992415 6 C s
189 2.071146 7 C px 37 -1.926869 2 C py
54 -1.841890 2 C dxy 66 -1.632348 3 C py
190 -1.401260 7 C py 131 -1.353887 5 C px
199 1.296456 7 C dxy 95 -1.242786 4 C py
Vector 247 Occ=0.000000D+00 E= 5.256394D+00
MO Center= 9.8D-01, 9.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.154594 5 C s 73 -1.671448 3 C px
161 -1.651548 6 C py 131 -1.468952 5 C px
65 1.453769 3 C px 83 -1.403650 3 C dxy
94 1.383820 4 C px 74 1.281803 3 C py
112 -1.285686 4 C dxy 64 1.201679 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314616D+00
MO Center= -8.5D-01, -1.9D+00, 5.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541928 8 O pz 191 -1.344219 7 C pz
208 -1.231593 8 O pz 46 1.082095 2 C pz
216 -1.059690 8 O pz 220 0.708305 8 O pz
162 0.690234 6 C pz 75 -0.549556 3 C pz
9 -0.430549 1 O pz 187 0.414355 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363775D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.146171 2 C s 114 -3.853431 4 C dyy
159 -3.647803 6 C s 140 3.318532 5 C dxx
254 2.939080 11 H s 83 -2.601671 3 C dxy
85 2.494308 3 C dyy 170 2.501183 6 C dxy
264 -2.324067 12 H s 93 -2.250085 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383463D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.021066 5 C dxx 112 3.817546 4 C dxy
264 3.262737 12 H s 254 -2.952887 11 H s
172 2.848282 6 C dyy 43 2.512652 2 C s
159 -2.446691 6 C s 122 -2.135511 5 C s
141 -2.056457 5 C dxy 114 2.039312 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641319D+00
MO Center= -5.0D-01, -1.5D+00, 2.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.870891 7 C s 43 4.086569 2 C s
185 -3.922412 7 C px 189 3.732882 7 C px
159 -3.669277 6 C s 41 3.582537 2 C py
160 3.478764 6 C px 72 -3.385840 3 C s
156 -3.287989 6 C px 155 2.369079 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904674D+00
MO Center= -1.9D+00, 3.1D-01, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.914629 7 C s 186 3.122729 7 C py
40 -2.983412 2 C px 155 -2.760083 6 C s
68 2.688350 3 C s 188 -2.651283 7 C s
39 -2.461729 2 C s 83 -2.390623 3 C dxy
43 2.340415 2 C s 69 2.108081 3 C px
Vector 253 Occ=0.000000D+00 E= 6.271082D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.106439 3 C dxy 72 2.030516 3 C s
188 -1.968744 7 C s 56 -1.862541 2 C dyy
68 -1.859236 3 C s 159 1.827293 6 C s
101 -1.620823 4 C s 7 -1.438791 1 O px
97 1.393486 4 C s 8 1.367869 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535206D+00
MO Center= -7.7D-01, -1.5D+00, 5.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.618242 3 C s 199 -4.518516 7 C dxy
39 4.275702 2 C s 101 4.015317 4 C s
155 3.901261 6 C s 43 -3.714316 2 C s
184 -3.340795 7 C s 40 3.306200 2 C px
170 -2.991142 6 C dxy 126 -2.850780 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037681D+00
MO Center= -1.4D+00, -1.1D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.323072 8 O dxz 22 1.268346 1 O dyz
28 -0.752314 1 O dyz 225 -0.677223 8 O dyz
229 -0.675284 8 O dxz 231 0.341298 8 O dyz
200 0.298697 7 C dxz 242 0.178397 9 H pz
171 0.163077 6 C dxz 13 -0.136512 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069539D+00
MO Center= -1.6D+00, -7.0D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.475856 1 O dyz 223 -0.976581 8 O dxz
28 -0.911681 1 O dyz 225 0.758760 8 O dyz
57 0.562605 2 C dyz 229 0.519525 8 O dxz
20 0.410002 1 O dxz 231 -0.409959 8 O dyz
200 -0.395392 7 C dxz 84 0.302299 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094248D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.852087 1 O dxz 26 -1.186233 1 O dxz
55 -0.567707 2 C dxz 223 0.460205 8 O dxz
22 -0.376237 1 O dyz 225 0.314455 8 O dyz
229 -0.255736 8 O dxz 28 0.249438 1 O dyz
13 -0.241660 1 O pz 86 -0.234926 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143560D+00
MO Center= -7.6D-01, -2.1D+00, 4.9D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.338726 7 C dxy 170 1.883368 6 C dxy
130 1.461549 5 C s 56 1.437296 2 C dyy
68 -1.193076 3 C s 126 -1.170353 5 C s
83 -1.145276 3 C dxy 198 -1.083709 7 C dxx
112 -1.035235 4 C dxy 226 0.947783 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295782D+00
MO Center= -8.7D-01, -1.9D+00, 5.9D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.690499 8 O dyz 231 -1.222286 8 O dyz
223 0.935021 8 O dxz 202 -0.851126 7 C dyz
229 -0.675064 8 O dxz 55 0.550562 2 C dxz
20 -0.539282 1 O dxz 200 -0.495485 7 C dxz
216 -0.476442 8 O pz 26 0.432287 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398438D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.179638 1 O s 184 -1.735200 7 C s
54 1.643424 2 C dxy 12 1.585639 1 O py
188 1.495279 7 C s 234 -1.368521 9 H s
19 -1.348149 1 O dxy 39 -1.331285 2 C s
101 -1.303274 4 C s 25 1.194157 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507865D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.601389 1 O s 40 2.155810 2 C px
35 -2.052489 2 C s 68 -1.953949 3 C s
11 1.804823 1 O px 53 -1.784328 2 C dxx
244 -1.557144 10 H s 130 1.501502 5 C s
85 1.435022 3 C dyy 64 1.395280 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571272D+00
MO Center= -1.2D+00, -1.3D+00, 9.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.561675 6 C s 54 2.493026 2 C dxy
201 1.561005 7 C dyy 43 -1.373809 2 C s
101 -1.319255 4 C s 155 -1.220781 6 C s
198 -1.215248 7 C dxx 39 1.135701 2 C s
25 1.129306 1 O dxy 19 -1.111965 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634947D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.670848 8 O s 184 3.814686 7 C s
155 -3.427247 6 C s 39 -3.236039 2 C s
10 -3.107002 1 O s 186 3.103827 7 C py
43 -2.475177 2 C s 101 2.430096 4 C s
126 2.155681 5 C s 234 2.045823 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721532D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.844460 8 O s 68 6.110917 3 C s
155 -5.723552 6 C s 39 -5.596346 2 C s
184 4.866812 7 C s 40 -4.583730 2 C px
186 4.309715 7 C py 130 -3.996970 5 C s
10 -3.871557 1 O s 188 3.715965 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777762D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.825081 4 C s 64 3.605244 3 C s
122 3.537699 5 C s 39 2.831422 2 C s
97 2.735525 4 C s 151 2.480954 6 C s
126 2.239215 5 C s 155 2.075294 6 C s
101 1.971111 4 C s 35 1.853340 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883144D+00
MO Center= 4.7D-01, 3.6D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.945065 3 C s 39 3.863155 2 C s
151 -3.477750 6 C s 122 -3.295514 5 C s
35 3.231257 2 C s 126 -2.848223 5 C s
68 2.103096 3 C s 155 -1.914806 6 C s
81 -1.706303 3 C dzz 76 -1.691949 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932122D+00
MO Center= 2.8D-01, -2.0D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.661155 7 C s 93 -3.221376 4 C s
39 3.068822 2 C s 184 2.870381 7 C s
151 2.801517 6 C s 35 2.680854 2 C s
155 2.587486 6 C s 101 2.385627 4 C s
188 2.305660 7 C s 195 -2.087887 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090095D+00
MO Center= 5.7D-01, 1.5D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.075047 7 C s 188 -5.455147 7 C s
97 5.143422 4 C s 101 -4.582683 4 C s
39 -3.643520 2 C s 180 3.459359 7 C s
93 3.276042 4 C s 43 3.195492 2 C s
155 -3.110692 6 C s 130 3.026079 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134024D+00
MO Center= 4.9D-01, 3.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.157024 6 C s 43 -6.019911 2 C s
68 -5.927671 3 C s 39 5.667794 2 C s
130 -5.687632 5 C s 155 -4.766637 6 C s
126 4.460460 5 C s 72 3.679444 3 C s
64 -2.875200 3 C s 45 2.839384 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231448D+00
MO Center= 6.8D-01, 3.3D-01, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.850822 4 C s 126 -6.818385 5 C s
68 -6.764896 3 C s 184 -6.727408 7 C s
155 6.455104 6 C s 39 6.360005 2 C s
130 3.094909 5 C s 101 -2.857935 4 C s
188 -2.778667 7 C s 43 2.606567 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791320D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.813983 1 O s 10 5.399742 1 O s
43 3.878112 2 C s 209 3.682658 8 O s
159 -3.043230 6 C s 213 3.050676 8 O s
18 -2.917765 1 O dxx 23 -2.926314 1 O dzz
21 -2.908083 1 O dyy 14 -2.803825 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808514D+01
MO Center= -1.1D+00, -1.6D+00, 7.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.600883 8 O s 209 6.487158 8 O s
39 -4.927246 2 C s 10 -4.446073 1 O s
184 4.292180 7 C s 155 -3.995795 6 C s
68 3.673323 3 C s 6 -3.445940 1 O s
186 3.414921 7 C py 126 3.078737 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478986D+01
MO Center= 7.7D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.161861 2 C s 151 2.987582 6 C s
155 2.970421 6 C s 93 2.924959 4 C s
64 2.681602 3 C s 122 2.682693 5 C s
97 2.659771 4 C s 68 2.533444 3 C s
126 2.528241 5 C s 184 2.376623 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594813D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.577852 4 C s 155 -5.077134 6 C s
151 -4.216758 6 C s 93 3.823331 4 C s
101 -3.730530 4 C s 188 -3.441087 7 C s
147 3.128212 6 C s 89 -2.950368 4 C s
159 2.814338 6 C s 64 2.234988 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599935D+01
MO Center= 2.1D-01, 7.8D-01, -3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.499915 6 C s 68 6.136582 3 C s
184 -5.593136 7 C s 155 4.543612 6 C s
64 4.367923 3 C s 72 -4.088315 3 C s
101 4.061644 4 C s 60 -3.447231 3 C s
126 -3.340923 5 C s 97 -3.313279 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603568D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.347352 5 C s 43 5.843081 2 C s
130 5.624446 5 C s 184 5.460328 7 C s
122 -4.393918 5 C s 188 -4.161676 7 C s
180 3.665403 7 C s 118 3.444341 5 C s
39 -3.093834 2 C s 176 -2.913092 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613824D+01
MO Center= -1.1D-01, 2.8D-01, -9.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.971881 2 C s 130 -6.047933 5 C s
188 5.409317 7 C s 43 -5.353401 2 C s
35 4.419672 2 C s 31 -3.603749 2 C s
155 -3.302413 6 C s 101 3.087245 4 C s
53 -2.868799 2 C dxx 97 -2.855667 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666192D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.167041 2 C s 184 -4.904953 7 C s
68 -4.303202 3 C s 64 -3.172624 3 C s
35 3.132318 2 C s 155 2.936956 6 C s
180 -2.823925 7 C s 151 2.775392 6 C s
97 2.734244 4 C s 122 -2.729553 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725281D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.475716 8 O s 209 3.864763 8 O s
6 3.593335 1 O s 10 3.522958 1 O s
205 -3.252843 8 O s 43 3.203588 2 C s
2 -2.863564 1 O s 159 -2.627685 6 C s
14 -2.307432 1 O s 188 2.154336 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813072D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.279579 8 O s 10 6.239652 1 O s
39 5.604167 2 C s 184 -4.345888 7 C s
43 4.079217 2 C s 68 -4.074529 3 C s
155 4.073362 6 C s 6 3.857063 1 O s
186 -3.384899 7 C py 40 3.350558 2 C px
center of mass
--------------
x = -0.06307000 y = -0.07759338 z = -0.03084838
moments of inertia (a.u.)
------------------
603.022121687668 -101.010051361026 63.744109764104
-101.010051361026 728.649310044326 9.407396044562
63.744109764104 9.407396044562 1320.430860274314
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.305114 0.283249 0.283249 -0.261384
1 0 1 0 2.098858 1.026816 1.026816 0.045225
1 0 0 1 0.007889 1.031652 1.031652 -2.055414
2 2 0 0 -42.726687 -222.149266 -222.149266 401.571844
2 1 1 0 -7.551184 -26.924162 -26.924162 46.297139
2 1 0 1 0.240634 17.811980 17.811980 -35.383326
2 0 2 0 -48.027016 -188.375748 -188.375748 328.724479
2 0 1 1 0.595718 2.477848 2.477848 -4.359978
2 0 0 2 -39.976858 -21.585294 -21.585294 3.193730
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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=C6H5O2 charge=-1 mult=1 machinejob:cascade
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000002 -0.000012 -0.000008
2 C -1.549718 0.523991 0.099571 0.000019 0.000013 0.000012
3 C -0.271209 2.795395 -0.014811 -0.000032 0.000000 0.000037
4 C 2.372044 2.904612 -0.247829 0.000012 -0.000014 -0.000033
5 C 3.682685 0.624711 -0.361041 0.000009 0.000012 0.000026
6 C 2.416479 -1.675367 -0.248322 -0.000012 0.000009 -0.000040
7 C -0.278024 -1.902289 -0.010477 -0.000012 -0.000023 -0.000010
8 O -1.444987 -3.987540 0.094518 -0.000002 0.000004 0.000013
9 H -4.739249 2.184429 0.379011 -0.000002 0.000006 0.000000
10 H -1.353678 4.544499 0.078430 -0.000000 -0.000006 -0.000011
11 H 3.337584 4.705293 -0.334038 -0.000004 0.000008 -0.000000
12 H 5.727073 0.637647 -0.540459 0.000004 -0.000007 0.000010
13 H 3.460877 -3.435965 -0.338480 0.000017 0.000011 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.12 |
----------------------------------------
| WALL | 0.00 | 6.94 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -382.25276832 -7.3D-08 0.00002 0.00001 0.00028 0.00095 1475.4
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 1.39286 -0.00000
2 Stretch 1 9 0.96094 0.00001
3 Stretch 2 3 1.38063 -0.00001
4 Stretch 2 7 1.45077 0.00000
5 Stretch 3 4 1.40536 0.00002
6 Stretch 3 10 1.08962 -0.00001
7 Stretch 4 5 1.39291 -0.00000
8 Stretch 4 11 1.08218 0.00000
9 Stretch 5 6 1.39067 -0.00000
10 Stretch 5 12 1.08602 0.00000
11 Stretch 6 7 1.43644 0.00001
12 Stretch 6 13 1.08431 -0.00000
13 Stretch 7 8 1.26573 -0.00000
14 Bend 1 2 3 120.85564 -0.00000
15 Bend 1 2 7 116.36446 -0.00000
16 Bend 2 1 9 106.92272 -0.00000
17 Bend 2 3 4 121.82855 -0.00000
18 Bend 2 3 10 118.68143 0.00000
19 Bend 2 7 6 112.95312 -0.00001
20 Bend 2 7 8 122.92048 -0.00000
21 Bend 3 2 7 122.77990 0.00001
22 Bend 3 4 5 117.62834 0.00000
23 Bend 3 4 11 120.65233 -0.00000
24 Bend 4 3 10 119.49002 0.00000
25 Bend 4 5 6 121.08607 -0.00000
26 Bend 4 5 12 119.62414 0.00001
27 Bend 5 4 11 121.71933 0.00000
28 Bend 5 6 7 123.72401 0.00000
29 Bend 5 6 13 120.30127 -0.00001
30 Bend 6 5 12 119.28979 -0.00000
31 Bend 6 7 8 124.12640 0.00001
32 Bend 7 6 13 115.97472 0.00001
33 Torsion 1 2 3 4 -179.98902 0.00000
34 Torsion 1 2 3 10 -0.01530 -0.00000
35 Torsion 1 2 7 6 179.98470 -0.00000
36 Torsion 1 2 7 8 -0.02259 -0.00001
37 Torsion 2 3 4 5 -0.01389 -0.00000
38 Torsion 2 3 4 11 -179.99231 -0.00000
39 Torsion 2 7 6 5 0.02505 0.00000
40 Torsion 2 7 6 13 179.98692 -0.00000
41 Torsion 3 2 1 9 -0.01017 -0.00000
42 Torsion 3 2 7 6 -0.00928 0.00000
43 Torsion 3 2 7 8 179.98343 -0.00000
44 Torsion 3 4 5 6 0.02908 0.00001
45 Torsion 3 4 5 12 -179.97646 0.00001
46 Torsion 4 3 2 7 0.00469 -0.00000
47 Torsion 4 5 6 7 -0.03654 -0.00001
48 Torsion 4 5 6 13 -179.99683 -0.00000
49 Torsion 5 4 3 10 -179.98740 0.00000
50 Torsion 5 6 7 8 -179.96756 0.00001
51 Torsion 6 5 4 11 -179.99275 0.00000
52 Torsion 7 2 1 9 179.99573 0.00000
53 Torsion 7 2 3 10 179.97842 -0.00000
54 Torsion 7 6 5 12 179.96898 -0.00000
55 Torsion 8 7 6 13 -0.00570 -0.00000
56 Torsion 10 3 4 11 0.03418 0.00000
57 Torsion 11 4 5 12 0.00172 0.00000
58 Torsion 12 5 6 13 0.00868 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -382.25276832 -7.3D-08 0.00002 0.00001 0.00028 0.00095 1475.4
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 1.39286 -0.00000
2 Stretch 1 9 0.96094 0.00001
3 Stretch 2 3 1.38063 -0.00001
4 Stretch 2 7 1.45077 0.00000
5 Stretch 3 4 1.40536 0.00002
6 Stretch 3 10 1.08962 -0.00001
7 Stretch 4 5 1.39291 -0.00000
8 Stretch 4 11 1.08218 0.00000
9 Stretch 5 6 1.39067 -0.00000
10 Stretch 5 12 1.08602 0.00000
11 Stretch 6 7 1.43644 0.00001
12 Stretch 6 13 1.08431 -0.00000
13 Stretch 7 8 1.26573 -0.00000
14 Bend 1 2 3 120.85564 -0.00000
15 Bend 1 2 7 116.36446 -0.00000
16 Bend 2 1 9 106.92272 -0.00000
17 Bend 2 3 4 121.82855 -0.00000
18 Bend 2 3 10 118.68143 0.00000
19 Bend 2 7 6 112.95312 -0.00001
20 Bend 2 7 8 122.92048 -0.00000
21 Bend 3 2 7 122.77990 0.00001
22 Bend 3 4 5 117.62834 0.00000
23 Bend 3 4 11 120.65233 -0.00000
24 Bend 4 3 10 119.49002 0.00000
25 Bend 4 5 6 121.08607 -0.00000
26 Bend 4 5 12 119.62414 0.00001
27 Bend 5 4 11 121.71933 0.00000
28 Bend 5 6 7 123.72401 0.00000
29 Bend 5 6 13 120.30127 -0.00001
30 Bend 6 5 12 119.28979 -0.00000
31 Bend 6 7 8 124.12640 0.00001
32 Bend 7 6 13 115.97472 0.00001
33 Torsion 1 2 3 4 -179.98902 0.00000
34 Torsion 1 2 3 10 -0.01530 -0.00000
35 Torsion 1 2 7 6 179.98470 -0.00000
36 Torsion 1 2 7 8 -0.02259 -0.00001
37 Torsion 2 3 4 5 -0.01389 -0.00000
38 Torsion 2 3 4 11 -179.99231 -0.00000
39 Torsion 2 7 6 5 0.02505 0.00000
40 Torsion 2 7 6 13 179.98692 -0.00000
41 Torsion 3 2 1 9 -0.01017 -0.00000
42 Torsion 3 2 7 6 -0.00928 0.00000
43 Torsion 3 2 7 8 179.98343 -0.00000
44 Torsion 3 4 5 6 0.02908 0.00001
45 Torsion 3 4 5 12 -179.97646 0.00001
46 Torsion 4 3 2 7 0.00469 -0.00000
47 Torsion 4 5 6 7 -0.03654 -0.00001
48 Torsion 4 5 6 13 -179.99683 -0.00000
49 Torsion 5 4 3 10 -179.98740 0.00000
50 Torsion 5 6 7 8 -179.96756 0.00001
51 Torsion 6 5 4 11 -179.99275 0.00000
52 Torsion 7 2 1 9 179.99573 0.00000
53 Torsion 7 2 3 10 179.97842 -0.00000
54 Torsion 7 6 5 12 179.96898 -0.00000
55 Torsion 8 7 6 13 -0.00570 -0.00000
56 Torsion 10 3 4 11 0.03418 0.00000
57 Torsion 11 4 5 12 0.00172 0.00000
58 Torsion 12 5 6 13 0.00868 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.20717389 0.24364178 0.17472355
2 C 6.0000 -0.82007568 0.27728405 0.05269060
3 C 6.0000 -0.14351747 1.47925965 -0.00783763
4 C 6.0000 1.25523162 1.53705434 -0.13114552
5 C 6.0000 1.94879324 0.33058302 -0.19105490
6 C 6.0000 1.27874550 -0.88656628 -0.13140647
7 C 6.0000 -0.14712401 -1.00664826 -0.00554410
8 O 8.0000 -0.76465449 -2.11011558 0.05001674
9 H 1.0000 -2.50790270 1.15595020 0.20056386
10 H 1.0000 -0.71633563 2.40484530 0.04150336
11 H 1.0000 1.76617374 2.48993393 -0.17676551
12 H 1.0000 3.03063669 0.33742829 -0.28599849
13 H 1.0000 1.83141730 -1.81823431 -0.17911603
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.1199555857
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2613841259 0.0452251210 -2.0554144521
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 1.39286 0.01269
2 Stretch 1 9 0.96094 -0.00136
3 Stretch 2 3 1.38063 -0.02573
4 Stretch 2 7 1.45077 0.03514
5 Stretch 3 4 1.40536 0.01613
6 Stretch 3 10 1.08962 0.00654
7 Stretch 4 5 1.39291 0.00589
8 Stretch 4 11 1.08218 -0.00116
9 Stretch 5 6 1.39067 -0.01245
10 Stretch 5 12 1.08602 0.00232
11 Stretch 6 7 1.43644 0.02438
12 Stretch 6 13 1.08431 -0.00547
13 Stretch 7 8 1.26573 -0.01387
14 Bend 1 2 3 120.85564 3.41059
15 Bend 1 2 7 116.36446 -2.84605
16 Bend 2 1 9 106.92272 -0.63930
17 Bend 2 3 4 121.82855 1.71834
18 Bend 2 3 10 118.68143 -1.86635
19 Bend 2 7 6 112.95312 -0.81989
20 Bend 2 7 8 122.92048 -2.45256
21 Bend 3 2 7 122.77990 -0.56408
22 Bend 3 4 5 117.62834 -1.38223
23 Bend 3 4 11 120.65233 0.08434
24 Bend 4 3 10 119.49002 0.15226
25 Bend 4 5 6 121.08607 1.17710
26 Bend 4 5 12 119.62414 -1.11852
27 Bend 5 4 11 121.71933 1.29857
28 Bend 5 6 7 123.72401 -0.12878
29 Bend 5 6 13 120.30127 1.91890
30 Bend 6 5 12 119.28979 -0.05852
31 Bend 6 7 8 124.12640 3.27346
32 Bend 7 6 13 115.97472 -1.79012
33 Torsion 1 2 3 4 -179.98902 0.45029
34 Torsion 1 2 3 10 -0.01530 -0.33110
35 Torsion 1 2 7 6 179.98470 -0.51783
36 Torsion 1 2 7 8 -0.02259 -0.89008
37 Torsion 2 3 4 5 -0.01389 -0.00821
38 Torsion 2 3 4 11 -179.99231 -0.28655
39 Torsion 2 7 6 5 0.02505 0.15851
40 Torsion 2 7 6 13 179.98692 0.09306
41 Torsion 3 2 1 9 -0.01017 -17.68035
42 Torsion 3 2 7 6 -0.00928 -0.25816
43 Torsion 3 2 7 8 179.98343 -0.63041
44 Torsion 3 4 5 6 0.02908 -0.08745
45 Torsion 3 4 5 12 -179.97646 -0.17845
46 Torsion 4 3 2 7 0.00469 0.19453
47 Torsion 4 5 6 7 -0.03654 0.00670
48 Torsion 4 5 6 13 -179.99683 0.07388
49 Torsion 5 4 3 10 -179.98740 0.76426
50 Torsion 5 6 7 8 -179.96756 0.51255
51 Torsion 6 5 4 11 -179.99275 0.19020
52 Torsion 7 2 1 9 179.99573 -17.43568
53 Torsion 7 2 3 10 179.97842 -0.58686
54 Torsion 7 6 5 12 179.96898 0.09648
55 Torsion 8 7 6 13 -0.00570 0.44710
56 Torsion 10 3 4 11 0.03418 0.48591
57 Torsion 11 4 5 12 0.00172 0.09920
58 Torsion 12 5 6 13 0.00868 0.16366
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.63213 | 1.39286
3 C | 2 C | 2.60901 | 1.38063
4 C | 3 C | 2.65575 | 1.40536
5 C | 4 C | 2.63221 | 1.39291
6 C | 5 C | 2.62799 | 1.39067
7 C | 2 C | 2.74156 | 1.45077
7 C | 6 C | 2.71448 | 1.43644
8 O | 7 C | 2.39188 | 1.26573
9 H | 1 O | 1.81592 | 0.96094
10 H | 3 C | 2.05908 | 1.08962
11 H | 4 C | 2.04503 | 1.08218
12 H | 5 C | 2.05229 | 1.08602
13 H | 6 C | 2.04905 | 1.08431
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 9 H | 106.92
1 O | 2 C | 3 C | 120.86
1 O | 2 C | 7 C | 116.36
3 C | 2 C | 7 C | 122.78
2 C | 3 C | 4 C | 121.83
2 C | 3 C | 10 H | 118.68
4 C | 3 C | 10 H | 119.49
3 C | 4 C | 5 C | 117.63
3 C | 4 C | 11 H | 120.65
5 C | 4 C | 11 H | 121.72
4 C | 5 C | 6 C | 121.09
4 C | 5 C | 12 H | 119.62
6 C | 5 C | 12 H | 119.29
5 C | 6 C | 7 C | 123.72
5 C | 6 C | 13 H | 120.30
7 C | 6 C | 13 H | 115.97
2 C | 7 C | 6 C | 112.95
2 C | 7 C | 8 O | 122.92
6 C | 7 C | 8 O | 124.13
------------------------------------------------------------------------------
number of included internuclear angles: 19
==============================================================================
Task times cpu: 371.5s wall: 1455.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11922E-06
Largest S eigenvalue : 6.77801E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 373.6
Time prior to 1st pass: 373.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62087316
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2527683238 -7.19D+02 1.45D-07 1.40D-09 375.2
d= 0,ls=0.0,diis 2 -382.2527683238 1.65D-11 3.06D-07 1.51D-09 376.8
Total DFT energy = -382.252768323765
One electron energy = -1198.370793688692
Coulomb energy = 530.867641947082
Exchange-Corr. energy = -51.869572167860
Nuclear repulsion energy = 337.119955585705
Numeric. integr. density = 57.999997202952
Total iterative time = 3.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.899665D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552713 1 O s 2 0.463273 1 O s
10 0.038674 1 O s 43 0.030292 2 C s
Vector 2 Occ=2.000000D+00 E=-1.887392D+01
MO Center= -7.6D-01, -2.1D+00, 5.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463344 8 O s
213 0.045659 8 O s 39 -0.025810 2 C s
155 -0.025108 6 C s
Vector 3 Occ=2.000000D+00 E=-1.005325D+01
MO Center= -8.2D-01, 2.8D-01, 5.3D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565172 2 C s 31 0.452669 2 C s
39 0.059323 2 C s 35 0.033841 2 C s
188 0.028783 7 C s
Vector 4 Occ=2.000000D+00 E=-1.004254D+01
MO Center= -1.5D-01, -1.0D+00, -5.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565188 7 C s 176 0.452860 7 C s
184 0.050971 7 C s 180 0.034686 7 C s
Vector 5 Occ=2.000000D+00 E=-1.001406D+01
MO Center= -1.4D-01, 1.5D+00, -7.9D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565037 3 C s 60 0.452624 3 C s
159 -0.045695 6 C s 68 0.042187 3 C s
64 0.038589 3 C s 155 0.027500 6 C s
101 0.026808 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000837D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564625 5 C s 118 0.452360 5 C s
126 0.046947 5 C s 130 -0.043950 5 C s
43 -0.042236 2 C s 122 0.036790 5 C s
188 0.030461 7 C s
Vector 7 Occ=2.000000D+00 E=-1.000158D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564563 4 C s 89 0.452281 4 C s
97 0.044111 4 C s 93 0.037947 4 C s
188 -0.035157 7 C s 101 -0.033356 4 C s
Vector 8 Occ=2.000000D+00 E=-9.987001D+00
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565110 6 C s 147 0.452770 6 C s
155 0.044438 6 C s 151 0.036802 6 C s
159 -0.025319 6 C s
Vector 9 Occ=2.000000D+00 E=-8.944425D-01
MO Center= -2.0D+00, 3.8D-01, 1.6D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.508260 1 O s 10 0.350022 1 O s
2 -0.172164 1 O s 35 0.129444 2 C s
39 0.123462 2 C s 1 -0.111608 1 O s
233 0.093468 9 H s 40 0.069973 2 C px
68 -0.067647 3 C s 36 -0.066519 2 C px
Vector 10 Occ=2.000000D+00 E=-7.911022D-01
MO Center= -5.7D-01, -1.7D+00, 3.3D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459599 8 O s 213 0.358362 8 O s
180 0.208363 7 C s 184 0.168586 7 C s
205 -0.159283 8 O s 204 -0.103279 8 O s
176 -0.097313 7 C s 39 -0.092872 2 C s
211 0.090844 8 O py 151 0.084580 6 C s
Vector 11 Occ=2.000000D+00 E=-6.677400D-01
MO Center= 6.9D-01, 6.0D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248570 4 C s 64 0.245095 3 C s
122 0.238539 5 C s 151 0.168878 6 C s
35 0.156969 2 C s 209 -0.107649 8 O s
97 0.097179 4 C s 213 -0.097488 8 O s
89 -0.093872 4 C s 60 -0.089929 3 C s
Vector 12 Occ=2.000000D+00 E=-5.705675D-01
MO Center= 6.0D-01, 4.0D-01, -7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.268722 3 C s 122 -0.263529 5 C s
151 -0.238668 6 C s 35 0.210381 2 C s
155 -0.108764 6 C s 68 0.107588 3 C s
6 -0.101602 1 O s 60 -0.101993 3 C s
118 0.097216 5 C s 126 -0.095930 5 C s
Vector 13 Occ=2.000000D+00 E=-5.433290D-01
MO Center= 3.7D-01, 2.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272156 4 C s 35 -0.219088 2 C s
180 -0.219062 7 C s 151 -0.180162 6 C s
209 0.161370 8 O s 213 0.145283 8 O s
39 -0.110417 2 C s 155 -0.110009 6 C s
89 -0.100769 4 C s 182 -0.097030 7 C py
Vector 14 Occ=2.000000D+00 E=-4.537046D-01
MO Center= -3.1D-01, 3.1D-01, 7.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210029 2 C s 151 0.194721 6 C s
64 0.188196 3 C s 68 0.157154 3 C s
35 -0.155166 2 C s 189 0.155051 7 C px
188 0.149239 7 C s 7 -0.138576 1 O px
159 -0.135477 6 C s 8 0.130027 1 O py
Vector 15 Occ=2.000000D+00 E=-4.160033D-01
MO Center= 5.5D-01, 3.5D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.226371 7 C s 93 0.201872 4 C s
122 -0.195326 5 C s 65 0.125122 3 C px
152 -0.124025 6 C px 37 -0.121787 2 C py
209 -0.121847 8 O s 213 -0.104622 8 O s
264 -0.104516 12 H s 35 -0.102972 2 C s
Vector 16 Occ=2.000000D+00 E=-3.714890D-01
MO Center= -2.3D-01, 4.8D-01, 1.1D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161019 1 O px 36 -0.150018 2 C px
151 0.146541 6 C s 8 -0.144763 1 O py
130 0.133198 5 C s 66 0.131976 3 C py
234 -0.124953 9 H s 11 0.118579 1 O px
95 0.115668 4 C py 274 0.112972 13 H s
Vector 17 Occ=2.000000D+00 E=-3.204267D-01
MO Center= 8.1D-01, 6.9D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.157783 4 C px 123 0.149740 5 C px
180 0.138846 7 C s 65 -0.135030 3 C px
254 0.129334 11 H s 188 0.123008 7 C s
8 0.119109 1 O py 264 0.118544 12 H s
90 0.113171 4 C px 119 0.108059 5 C px
Vector 18 Occ=2.000000D+00 E=-3.006385D-01
MO Center= 6.7D-03, 3.5D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160884 2 C py 66 -0.147065 3 C py
7 0.144463 1 O px 11 0.114863 1 O px
181 0.115100 7 C px 180 -0.113854 7 C s
93 0.112332 4 C s 33 0.111722 2 C py
244 -0.106733 10 H s 62 -0.104474 3 C py
Vector 19 Occ=2.000000D+00 E=-2.639179D-01
MO Center= 5.3D-01, 3.8D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.148982 6 C px 66 0.145432 3 C py
244 0.140683 10 H s 35 -0.131052 2 C s
95 -0.122650 4 C py 274 -0.115508 13 H s
130 0.112681 5 C s 243 0.110619 10 H s
36 -0.107714 2 C px 180 0.106672 7 C s
Vector 20 Occ=2.000000D+00 E=-2.453854D-01
MO Center= -1.1D+00, 1.4D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.267584 1 O pz 13 0.231343 1 O pz
38 0.197041 2 C pz 5 0.182890 1 O pz
183 0.130105 7 C pz 34 0.127248 2 C pz
67 0.110126 3 C pz 42 0.108069 2 C pz
179 0.083104 7 C pz 212 0.081815 8 O pz
Vector 21 Occ=2.000000D+00 E=-2.434168D-01
MO Center= 4.0D-01, 2.1D-01, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168338 1 O py 153 0.166150 6 C py
10 -0.163348 1 O s 124 -0.138265 5 C py
123 -0.124270 5 C px 159 0.122977 6 C s
6 -0.120428 1 O s 12 0.120403 1 O py
4 0.118374 1 O py 95 0.116793 4 C py
Vector 22 Occ=2.000000D+00 E=-2.213570D-01
MO Center= -8.2D-01, -6.0D-01, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.271324 4 C s 188 -0.267917 7 C s
43 0.250861 2 C s 211 -0.206611 8 O py
213 0.195290 8 O s 8 -0.178855 1 O py
209 0.150738 8 O s 215 -0.150096 8 O py
10 0.145670 1 O s 207 -0.145338 8 O py
Vector 23 Occ=2.000000D+00 E=-1.961016D-01
MO Center= 8.0D-01, -4.2D-02, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.152442 4 C px 181 0.148773 7 C px
123 0.145283 5 C px 65 0.140496 3 C px
152 -0.132413 6 C px 156 -0.123327 6 C px
264 0.120243 12 H s 7 0.117497 1 O px
211 -0.113972 8 O py 274 -0.112523 13 H s
Vector 24 Occ=2.000000D+00 E=-1.813229D-01
MO Center= -6.7D-02, -4.4D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.167530 7 C py 211 -0.166856 8 O py
37 -0.150488 2 C py 213 0.143392 8 O s
210 -0.134434 8 O px 124 0.132066 5 C py
153 -0.130301 6 C py 207 -0.119161 8 O py
215 -0.119275 8 O py 178 0.116511 7 C py
Vector 25 Occ=2.000000D+00 E=-1.793631D-01
MO Center= -3.6D-01, -1.3D-01, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270132 1 O pz 13 0.244122 1 O pz
5 0.185439 1 O pz 125 -0.141847 5 C pz
183 -0.142502 7 C pz 154 -0.140042 6 C pz
212 -0.128465 8 O pz 96 -0.113769 4 C pz
216 -0.109017 8 O pz 158 -0.102906 6 C pz
Vector 26 Occ=2.000000D+00 E=-1.433755D-01
MO Center= 2.0D-01, -2.8D-01, -3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.241975 8 O pz 216 0.214026 8 O pz
96 -0.184294 4 C pz 183 0.171123 7 C pz
208 0.166318 8 O pz 67 -0.144954 3 C pz
100 -0.138890 4 C pz 125 -0.127639 5 C pz
92 -0.121820 4 C pz 71 -0.114932 3 C pz
Vector 27 Occ=2.000000D+00 E=-7.368370D-02
MO Center= 3.8D-01, 3.6D-01, -5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.219420 3 C pz 71 0.197262 3 C pz
125 -0.193753 5 C pz 154 -0.185617 6 C pz
129 -0.173577 5 C pz 9 -0.164490 1 O pz
13 -0.159107 1 O pz 158 -0.156441 6 C pz
63 0.146384 3 C pz 38 0.140025 2 C pz
Vector 28 Occ=2.000000D+00 E=-4.377000D-02
MO Center= -5.7D-01, -1.8D+00, 3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.997161 2 C s 159 -0.917725 6 C s
189 0.459590 7 C px 210 0.343779 8 O px
214 0.334464 8 O px 190 -0.279225 7 C py
160 0.256700 6 C px 72 -0.241655 3 C s
206 0.240542 8 O px 130 0.218713 5 C s
Vector 29 Occ=2.000000D+00 E=-6.395709D-03
MO Center= 8.3D-02, -3.8D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.248641 8 O pz 216 0.237819 8 O pz
100 0.203578 4 C pz 42 -0.197320 2 C pz
96 0.192792 4 C pz 38 -0.177286 2 C pz
158 -0.174887 6 C pz 208 0.171415 8 O pz
154 -0.164543 6 C pz 162 -0.146320 6 C pz
Vector 30 Occ=0.000000D+00 E= 9.472282D-02
MO Center= -7.9D-01, 3.3D+00, 4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.852021 2 C s 246 -3.578554 10 H s
130 3.242979 5 C s 256 -2.438442 11 H s
159 -2.402407 6 C s 74 2.055355 3 C py
101 1.889618 4 C s 73 -1.603332 3 C px
72 1.455631 3 C s 188 -1.376732 7 C s
Vector 31 Occ=0.000000D+00 E= 1.050289D-01
MO Center= 1.8D+00, 1.8D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.004021 7 C s 159 5.518451 6 C s
130 4.360465 5 C s 160 -3.987024 6 C px
266 -3.850937 12 H s 189 -3.673760 7 C px
256 -3.673460 11 H s 72 3.055035 3 C s
43 -2.925605 2 C s 131 2.923023 5 C px
Vector 32 Occ=0.000000D+00 E= 1.189242D-01
MO Center= 2.0D+00, 9.7D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.953330 7 C s 43 -7.629506 2 C s
256 5.870673 11 H s 101 5.756509 4 C s
102 -5.578909 4 C px 131 5.357364 5 C px
266 -5.371052 12 H s 130 -4.361299 5 C s
103 -4.204472 4 C py 72 -4.060241 3 C s
Vector 33 Occ=0.000000D+00 E= 1.350552D-01
MO Center= 1.1D+00, -6.3D-02, -1.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.296710 2 C s 159 -10.390495 6 C s
130 9.842200 5 C s 276 -7.731558 13 H s
246 -7.215121 10 H s 161 -6.657365 6 C py
131 -6.129083 5 C px 44 6.003580 2 C px
45 -5.817936 2 C py 73 -5.531913 3 C px
Vector 34 Occ=0.000000D+00 E= 1.493738D-01
MO Center= 9.8D-01, 7.4D-01, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.268252 5 C s 72 7.656817 3 C s
266 -7.031264 12 H s 256 6.978827 11 H s
43 -6.756101 2 C s 103 -6.536407 4 C py
131 6.563043 5 C px 246 -6.091822 10 H s
276 5.783699 13 H s 160 -3.988619 6 C px
Vector 35 Occ=0.000000D+00 E= 1.572113D-01
MO Center= 2.6D-01, 5.3D-01, -4.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.313877 3 C pz 46 -0.759584 2 C pz
162 0.709898 6 C pz 133 -0.509954 5 C pz
104 -0.459245 4 C pz 42 -0.367583 2 C pz
158 0.253230 6 C pz 17 0.221090 1 O pz
38 -0.214385 2 C pz 71 0.201871 3 C pz
Vector 36 Occ=0.000000D+00 E= 1.781940D-01
MO Center= 1.0D+00, 6.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.997575 4 C pz 133 -1.579389 5 C pz
75 -0.957890 3 C pz 162 0.452427 6 C pz
187 0.302778 7 C pz 129 -0.246364 5 C pz
100 0.197153 4 C pz 183 0.193350 7 C pz
46 0.188130 2 C pz 125 -0.183959 5 C pz
Vector 37 Occ=0.000000D+00 E= 1.852633D-01
MO Center= -6.8D-01, -3.7D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.028716 6 C s 101 -8.088421 4 C s
130 -7.569600 5 C s 44 -5.620200 2 C px
73 5.496459 3 C px 188 4.401060 7 C s
45 3.960923 2 C py 161 3.848409 6 C py
246 3.518874 10 H s 72 3.269612 3 C s
Vector 38 Occ=0.000000D+00 E= 1.888931D-01
MO Center= 1.4D+00, 1.2D+00, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.875202 5 C pz 75 0.624493 3 C pz
46 -0.335396 2 C pz 162 -0.314959 6 C pz
100 -0.309555 4 C pz 104 0.278269 4 C pz
71 -0.211984 3 C pz 191 0.173172 7 C pz
129 -0.149424 5 C pz 158 -0.147678 6 C pz
Vector 39 Occ=0.000000D+00 E= 2.005438D-01
MO Center= -1.6D+00, 5.7D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.192036 4 C s 188 28.789584 7 C s
43 -17.259595 2 C s 159 -15.233757 6 C s
73 -12.687284 3 C px 72 -10.591173 3 C s
130 -10.506584 5 C s 189 9.477578 7 C px
102 -9.114616 4 C px 44 -6.803843 2 C px
Vector 40 Occ=0.000000D+00 E= 2.118152D-01
MO Center= 3.3D-02, 4.2D-01, -2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.034921 2 C s 130 15.797154 5 C s
188 -15.592468 7 C s 101 -11.140655 4 C s
131 -7.587758 5 C px 44 6.185769 2 C px
103 6.058061 4 C py 190 -5.506323 7 C py
102 5.071959 4 C px 256 -4.472649 11 H s
Vector 41 Occ=0.000000D+00 E= 2.126820D-01
MO Center= 6.6D-01, 4.2D-01, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.531419 3 C pz 162 -0.984260 6 C pz
104 -0.624670 4 C pz 129 0.358973 5 C pz
71 -0.327464 3 C pz 133 -0.207361 5 C pz
73 0.122806 3 C px 125 0.119556 5 C pz
46 0.105090 2 C pz 191 0.103038 7 C pz
Vector 42 Occ=0.000000D+00 E= 2.193031D-01
MO Center= 2.3D+00, 1.7D+00, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.243609 7 C s 159 -11.299179 6 C s
72 -10.271794 3 C s 160 9.118974 6 C px
189 7.356629 7 C px 102 -7.238680 4 C px
130 -7.263140 5 C s 256 6.521641 11 H s
266 5.650890 12 H s 132 5.530113 5 C py
Vector 43 Occ=0.000000D+00 E= 2.219366D-01
MO Center= 4.2D-01, 2.9D+00, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.564643 5 C s 43 21.467650 2 C s
188 -20.933656 7 C s 159 -9.941557 6 C s
131 -8.729982 5 C px 103 7.386466 4 C py
246 -6.949483 10 H s 74 6.071230 3 C py
44 5.730941 2 C px 45 -5.500861 2 C py
Vector 44 Occ=0.000000D+00 E= 2.295818D-01
MO Center= -4.0D-02, -6.9D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.237263 2 C pz 104 -0.843693 4 C pz
162 0.504160 6 C pz 191 0.483175 7 C pz
100 0.360727 4 C pz 75 -0.330131 3 C pz
220 -0.271040 8 O pz 158 -0.233710 6 C pz
133 -0.203599 5 C pz 42 -0.188955 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.364868D-01
MO Center= 1.5D+00, 6.4D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.652993 2 C s 159 -18.027228 6 C s
131 -12.432392 5 C px 130 11.501663 5 C s
101 -9.537637 4 C s 188 -9.035337 7 C s
266 8.419077 12 H s 189 7.255932 7 C px
44 6.793898 2 C px 72 -6.735085 3 C s
Vector 46 Occ=0.000000D+00 E= 2.417180D-01
MO Center= 1.2D+00, -8.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.666836 5 C s 72 26.469027 3 C s
159 24.440904 6 C s 73 18.368599 3 C px
102 15.238522 4 C px 101 -14.991293 4 C s
160 -12.723423 6 C px 43 -11.578979 2 C s
45 11.312706 2 C py 44 -10.244121 2 C px
Vector 47 Occ=0.000000D+00 E= 2.555236D-01
MO Center= 8.4D-01, -5.7D-02, -9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.873214 4 C pz 133 -2.671163 5 C pz
191 2.421367 7 C pz 46 -1.451723 2 C pz
75 -0.981403 3 C pz 187 -0.446095 7 C pz
100 -0.426055 4 C pz 129 0.411654 5 C pz
220 -0.322931 8 O pz 42 0.265838 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.594387D-01
MO Center= 6.9D-01, 1.1D+00, -8.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.150749 3 C s 43 13.114169 2 C s
74 13.172405 3 C py 103 -13.166666 4 C py
101 -11.235135 4 C s 130 -11.143861 5 C s
246 -7.021950 10 H s 102 6.306109 4 C px
256 6.260437 11 H s 161 -5.844609 6 C py
Vector 49 Occ=0.000000D+00 E= 2.603662D-01
MO Center= 5.7D-01, -3.8D-01, -6.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.269560 2 C s 72 -19.998421 3 C s
189 17.183327 7 C px 101 -16.459709 4 C s
130 15.672220 5 C s 132 15.312408 5 C py
102 -14.095363 4 C px 159 -12.795672 6 C s
160 10.326016 6 C px 190 -6.843491 7 C py
Vector 50 Occ=0.000000D+00 E= 2.635986D-01
MO Center= 9.3D-02, 2.6D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -3.811128 3 C pz 46 3.630874 2 C pz
104 1.833583 4 C pz 162 -1.603716 6 C pz
133 0.630634 5 C pz 191 -0.517403 7 C pz
71 0.493003 3 C pz 158 0.440644 6 C pz
42 -0.382061 2 C pz 73 -0.340467 3 C px
Vector 51 Occ=0.000000D+00 E= 2.706020D-01
MO Center= 1.3D+00, 4.8D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.162028 2 C s 160 9.965059 6 C px
131 -8.282006 5 C px 276 -7.978855 13 H s
266 7.166890 12 H s 159 -6.570141 6 C s
103 6.346640 4 C py 44 5.399270 2 C px
161 -5.202484 6 C py 256 -5.024680 11 H s
Vector 52 Occ=0.000000D+00 E= 2.751994D-01
MO Center= 4.7D-01, 4.1D-01, -6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.191804 4 C s 159 -13.799092 6 C s
130 -12.175419 5 C s 103 -10.247077 4 C py
72 9.929973 3 C s 43 -9.027460 2 C s
132 -7.480804 5 C py 131 6.210312 5 C px
188 5.771361 7 C s 256 5.732977 11 H s
Vector 53 Occ=0.000000D+00 E= 2.812030D-01
MO Center= 4.4D-01, -5.0D-01, -5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.134466 7 C pz 46 7.480842 2 C pz
162 6.884251 6 C pz 133 -5.894484 5 C pz
75 -5.819098 3 C pz 104 5.237352 4 C pz
220 0.908016 8 O pz 189 -0.713077 7 C px
44 0.655040 2 C px 160 0.590761 6 C px
Vector 54 Occ=0.000000D+00 E= 2.844876D-01
MO Center= 2.9D-01, 2.2D-02, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.879469 5 C s 72 -18.216775 3 C s
102 -9.152365 4 C px 188 -9.081440 7 C s
161 -8.759769 6 C py 159 8.698767 6 C s
131 -8.096871 5 C px 103 7.968328 4 C py
132 7.596917 5 C py 43 -7.500550 2 C s
Vector 55 Occ=0.000000D+00 E= 3.055563D-01
MO Center= 6.1D-01, -2.7D-01, -7.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -66.111424 6 C s 43 62.288347 2 C s
72 36.211134 3 C s 130 -32.957744 5 C s
102 29.982584 4 C px 189 27.761963 7 C px
132 -25.060361 5 C py 73 16.105166 3 C px
190 -15.623601 7 C py 103 -14.895661 4 C py
Vector 56 Occ=0.000000D+00 E= 3.154449D-01
MO Center= 1.2D+00, -6.6D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.797541 4 C s 188 -49.417856 7 C s
159 -45.288625 6 C s 132 -42.523462 5 C py
130 40.300806 5 C s 160 -37.525344 6 C px
43 -30.657509 2 C s 161 -27.437531 6 C py
73 -15.108228 3 C px 45 -13.730869 2 C py
Vector 57 Occ=0.000000D+00 E= 3.267336D-01
MO Center= 1.1D-01, 1.9D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.015529 4 C s 130 -44.187653 5 C s
188 39.322899 7 C s 43 -26.226582 2 C s
159 -25.809980 6 C s 103 -14.975699 4 C py
72 12.105860 3 C s 132 -9.650764 5 C py
131 9.544932 5 C px 189 8.329902 7 C px
Vector 58 Occ=0.000000D+00 E= 3.385201D-01
MO Center= 1.5D-01, 3.2D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.160571 7 C s 72 -50.157681 3 C s
160 35.147089 6 C px 159 -30.040626 6 C s
132 29.728308 5 C py 102 -28.281132 4 C px
189 27.193883 7 C px 101 18.744890 4 C s
73 -16.924167 3 C px 161 13.221744 6 C py
Vector 59 Occ=0.000000D+00 E= 3.458009D-01
MO Center= 1.0D-01, 4.2D-01, -2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.192029 5 C s 43 43.087508 2 C s
159 -32.864131 6 C s 72 -29.759439 3 C s
188 -27.829743 7 C s 73 -21.555020 3 C px
44 19.652430 2 C px 45 -17.388901 2 C py
131 -11.625894 5 C px 103 11.417392 4 C py
Vector 60 Occ=0.000000D+00 E= 3.497921D-01
MO Center= 4.7D-01, -1.1D-02, -6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.320450 5 C pz 104 2.187010 4 C pz
162 1.878664 6 C pz 75 -1.778134 3 C pz
46 0.848633 2 C pz 191 -0.711292 7 C pz
158 -0.693558 6 C pz 187 0.670390 7 C pz
129 0.650351 5 C pz 71 0.621340 3 C pz
Vector 61 Occ=0.000000D+00 E= 3.626124D-01
MO Center= -4.1D-01, 8.6D-01, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -51.599292 7 C s 43 50.476156 2 C s
101 -38.833385 4 C s 72 21.548289 3 C s
130 18.688755 5 C s 102 17.510411 4 C px
73 15.147806 3 C px 44 14.311511 2 C px
159 -13.060089 6 C s 132 -11.295718 5 C py
Vector 62 Occ=0.000000D+00 E= 3.811152D-01
MO Center= -1.7D+00, -1.3D-01, 1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.722519 2 C pz 17 -2.192375 1 O pz
75 -1.697292 3 C pz 191 -1.219088 7 C pz
13 0.561401 1 O pz 220 -0.558111 8 O pz
104 0.465845 4 C pz 133 -0.462987 5 C pz
162 0.365878 6 C pz 44 0.315284 2 C px
Vector 63 Occ=0.000000D+00 E= 3.947238D-01
MO Center= -8.6D-02, 5.3D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -35.666343 7 C s 72 34.921857 3 C s
73 21.949694 3 C px 102 18.924917 4 C px
132 -17.875445 5 C py 160 -17.068292 6 C px
101 -15.741851 4 C s 43 14.193406 2 C s
161 -9.826831 6 C py 189 -8.458743 7 C px
Vector 64 Occ=0.000000D+00 E= 4.129862D-01
MO Center= 3.5D-01, 1.0D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.037650 7 C s 72 -28.503744 3 C s
43 -25.709444 2 C s 132 25.425097 5 C py
102 -22.754627 4 C px 159 20.118826 6 C s
160 19.051454 6 C px 130 -14.109327 5 C s
74 -11.106353 3 C py 44 -6.437235 2 C px
Vector 65 Occ=0.000000D+00 E= 4.160336D-01
MO Center= 9.8D-01, 1.1D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.813461 4 C s 102 -13.577111 4 C px
159 -13.268403 6 C s 73 -12.703274 3 C px
43 -12.081074 2 C s 131 10.903595 5 C px
72 -10.592660 3 C s 130 9.847975 5 C s
188 9.274700 7 C s 256 8.412687 11 H s
Vector 66 Occ=0.000000D+00 E= 4.225405D-01
MO Center= -3.0D-01, 1.4D+00, 5.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.804303 5 C s 103 20.226917 4 C py
188 -18.614658 7 C s 74 -16.860637 3 C py
72 -14.982368 3 C s 159 14.124982 6 C s
189 -10.782803 7 C px 256 -9.177225 11 H s
160 -9.051339 6 C px 43 -8.443938 2 C s
Vector 67 Occ=0.000000D+00 E= 4.357206D-01
MO Center= 6.5D-01, 2.3D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.570500 5 C s 43 25.950808 2 C s
72 -24.023044 3 C s 159 -21.463443 6 C s
73 -16.955851 3 C px 131 -15.626742 5 C px
45 -12.043747 2 C py 188 -11.859738 7 C s
102 -9.230002 4 C px 44 9.010328 2 C px
Vector 68 Occ=0.000000D+00 E= 4.440053D-01
MO Center= 9.7D-01, -4.4D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.365073 5 C s 188 -13.853587 7 C s
43 12.561583 2 C s 159 -11.774205 6 C s
161 -11.710845 6 C py 131 -11.408722 5 C px
276 -8.166687 13 H s 45 -6.316333 2 C py
44 6.042260 2 C px 266 5.776305 12 H s
Vector 69 Occ=0.000000D+00 E= 4.543138D-01
MO Center= -1.4D-01, -1.6D+00, -6.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.788648 5 C s 72 -20.426950 3 C s
43 17.854344 2 C s 101 -15.902353 4 C s
132 13.199708 5 C py 102 -11.731507 4 C px
188 -11.427026 7 C s 44 10.370685 2 C px
131 -9.991062 5 C px 160 9.914985 6 C px
Vector 70 Occ=0.000000D+00 E= 4.813436D-01
MO Center= -1.7D+00, -3.2D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.103449 1 O s 130 -6.471755 5 C s
43 -5.051373 2 C s 235 -4.737600 9 H s
72 3.528589 3 C s 132 -3.381258 5 C py
102 3.275417 4 C px 103 -3.119192 4 C py
190 -2.653114 7 C py 217 2.611531 8 O s
Vector 71 Occ=0.000000D+00 E= 4.815206D-01
MO Center= -1.0D+00, -1.7D+00, 7.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 7.108494 7 C pz 46 -6.248963 2 C pz
162 -3.344562 6 C pz 220 -3.004805 8 O pz
75 2.936207 3 C pz 133 1.796347 5 C pz
17 1.691946 1 O pz 104 -1.649354 4 C pz
216 0.685846 8 O pz 189 0.663773 7 C px
Vector 72 Occ=0.000000D+00 E= 4.910513D-01
MO Center= -1.3D+00, -5.4D-01, 9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.105296 2 C s 101 -28.627743 4 C s
160 25.565438 6 C px 132 20.095958 5 C py
189 17.718480 7 C px 188 16.357359 7 C s
72 -16.224791 3 C s 190 -12.827825 7 C py
159 -10.863595 6 C s 14 -9.117917 1 O s
Vector 73 Occ=0.000000D+00 E= 4.970912D-01
MO Center= -5.5D-04, -9.1D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.889446 4 C s 159 -39.667326 6 C s
103 -18.291224 4 C py 130 -15.845029 5 C s
188 14.150184 7 C s 189 14.220845 7 C px
45 -13.468108 2 C py 132 -13.152655 5 C py
161 -9.072893 6 C py 43 -7.699512 2 C s
Vector 74 Occ=0.000000D+00 E= 5.061131D-01
MO Center= 4.7D-01, 1.8D-01, -6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.234980 2 C s 101 -28.045589 4 C s
188 -24.600061 7 C s 130 22.854603 5 C s
131 -13.301856 5 C px 103 9.669056 4 C py
190 -6.817508 7 C py 102 6.417611 4 C px
44 6.288554 2 C px 266 5.592568 12 H s
Vector 75 Occ=0.000000D+00 E= 5.236225D-01
MO Center= 2.1D-02, -7.2D-03, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.681090 5 C s 188 -13.616089 7 C s
161 -13.302416 6 C py 189 -9.766060 7 C px
44 9.556393 2 C px 73 -7.851223 3 C px
101 6.563225 4 C s 45 -5.387748 2 C py
190 5.091151 7 C py 276 -4.854487 13 H s
Vector 76 Occ=0.000000D+00 E= 5.451075D-01
MO Center= 2.8D-01, -2.1D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.871968 7 C s 159 -20.091012 6 C s
101 19.687305 4 C s 189 12.762510 7 C px
73 -10.021853 3 C px 72 -9.729790 3 C s
45 -7.898219 2 C py 160 7.662495 6 C px
217 -5.499135 8 O s 102 -4.966589 4 C px
Vector 77 Occ=0.000000D+00 E= 5.595629D-01
MO Center= 3.9D-01, 2.0D-01, -5.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.056940 7 C s 43 -30.283792 2 C s
130 -29.632135 5 C s 159 13.683266 6 C s
101 11.298585 4 C s 132 10.935776 5 C py
161 10.848971 6 C py 44 -9.974982 2 C px
72 -9.551452 3 C s 102 -9.291839 4 C px
Vector 78 Occ=0.000000D+00 E= 5.703499D-01
MO Center= -1.8D-01, -7.6D-01, -3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.100474 2 C s 159 -34.458072 6 C s
188 -14.697743 7 C s 189 14.143043 7 C px
190 -10.207257 7 C py 130 8.997748 5 C s
45 -7.439278 2 C py 132 -6.570026 5 C py
102 5.963656 4 C px 126 5.647236 5 C s
Vector 79 Occ=0.000000D+00 E= 5.958956D-01
MO Center= -2.0D-01, -2.4D-01, -1.5D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.124086 3 C s 14 -5.921260 1 O s
131 4.837667 5 C px 217 4.797724 8 O s
103 -4.430745 4 C py 39 4.279849 2 C s
74 4.290017 3 C py 44 -4.158702 2 C px
43 4.093706 2 C s 73 3.269056 3 C px
Vector 80 Occ=0.000000D+00 E= 6.008001D-01
MO Center= 6.2D-01, 2.4D-01, -7.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.121279 4 C s 43 -12.722277 2 C s
155 7.624838 6 C s 188 7.575041 7 C s
130 -7.374125 5 C s 184 6.041268 7 C s
68 -6.005631 3 C s 159 -5.327892 6 C s
217 -4.961425 8 O s 72 3.778278 3 C s
Vector 81 Occ=0.000000D+00 E= 6.141905D-01
MO Center= 3.4D-01, 3.0D-01, -4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.377663 2 C s 72 -8.453372 3 C s
189 7.901792 7 C px 14 -7.777956 1 O s
184 7.779167 7 C s 68 7.384530 3 C s
159 -6.486422 6 C s 160 6.202932 6 C px
39 6.046338 2 C s 130 5.823177 5 C s
Vector 82 Occ=0.000000D+00 E= 6.342602D-01
MO Center= 8.1D-01, 6.8D-01, -9.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.489206 2 C s 159 -7.686937 6 C s
160 7.027163 6 C px 101 -6.621084 4 C s
130 -5.670419 5 C s 189 5.467860 7 C px
131 -4.744980 5 C px 72 4.578701 3 C s
190 -4.274283 7 C py 74 4.096273 3 C py
Vector 83 Occ=0.000000D+00 E= 6.418499D-01
MO Center= 9.9D-01, 8.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.916010 2 C pz 75 -0.677855 3 C pz
142 0.493311 5 C dxz 115 0.455303 4 C dyz
17 -0.387870 1 O pz 55 -0.368867 2 C dxz
173 -0.361185 6 C dyz 100 0.327887 4 C pz
84 -0.316811 3 C dxz 86 0.306656 3 C dyz
Vector 84 Occ=0.000000D+00 E= 6.553443D-01
MO Center= -5.3D-02, 6.4D-01, -1.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.387369 3 C s 159 14.382594 6 C s
101 -14.141961 4 C s 188 -13.320589 7 C s
73 8.291974 3 C px 102 7.732226 4 C px
160 -7.627252 6 C px 97 7.284056 4 C s
189 -7.094314 7 C px 68 -6.667726 3 C s
Vector 85 Occ=0.000000D+00 E= 6.751002D-01
MO Center= 3.0D-01, 5.8D-01, -4.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.499369 6 C s 101 -11.407449 4 C s
126 11.001748 5 C s 97 -9.575595 4 C s
73 8.358932 3 C px 68 7.465724 3 C s
155 -6.600624 6 C s 103 5.801644 4 C py
130 -5.212357 5 C s 72 4.944576 3 C s
Vector 86 Occ=0.000000D+00 E= 6.805503D-01
MO Center= 7.8D-02, 1.0D+00, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.913739 3 C pz 75 -0.639712 3 C pz
67 -0.585097 3 C pz 42 0.568421 2 C pz
100 0.535317 4 C pz 38 -0.405567 2 C pz
96 -0.400717 4 C pz 191 -0.327140 7 C pz
183 -0.243279 7 C pz 162 0.233967 6 C pz
Vector 87 Occ=0.000000D+00 E= 6.955477D-01
MO Center= 1.3D+00, 2.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.192865 3 C pz 46 -1.080541 2 C pz
129 1.045924 5 C pz 191 0.875570 7 C pz
162 -0.711580 6 C pz 71 -0.680967 3 C pz
158 0.633772 6 C pz 125 -0.575104 5 C pz
154 -0.432181 6 C pz 104 -0.388721 4 C pz
Vector 88 Occ=0.000000D+00 E= 6.977324D-01
MO Center= -2.4D-01, 2.2D-01, 2.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.474914 2 C s 159 -17.115190 6 C s
101 -14.668938 4 C s 189 13.037978 7 C px
130 -11.627132 5 C s 160 10.252158 6 C px
190 -8.357451 7 C py 73 8.072197 3 C px
161 7.720023 6 C py 126 -7.626819 5 C s
Vector 89 Occ=0.000000D+00 E= 7.224021D-01
MO Center= 6.7D-01, 2.1D-01, -7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.238239 4 C pz 162 0.932145 6 C pz
104 -0.811972 4 C pz 158 -0.727619 6 C pz
191 -0.607439 7 C pz 42 -0.596680 2 C pz
187 -0.553644 7 C pz 96 -0.525409 4 C pz
46 0.509206 2 C pz 71 -0.346795 3 C pz
Vector 90 Occ=0.000000D+00 E= 7.305190D-01
MO Center= 1.4D-01, 8.0D-01, -3.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.481114 3 C s 132 -17.146155 5 C py
102 14.362537 4 C px 188 -14.190768 7 C s
159 -13.507755 6 C s 160 -10.974290 6 C px
130 -8.708292 5 C s 103 -8.293774 4 C py
101 7.596046 4 C s 74 7.218294 3 C py
Vector 91 Occ=0.000000D+00 E= 7.336987D-01
MO Center= 2.3D-01, 3.7D-01, -4.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.820276 6 C s 101 -16.136796 4 C s
130 -15.853755 5 C s 43 -15.101610 2 C s
72 14.101102 3 C s 45 11.344063 2 C py
73 11.138101 3 C px 68 -10.849660 3 C s
155 -10.373609 6 C s 189 -9.203088 7 C px
Vector 92 Occ=0.000000D+00 E= 7.532430D-01
MO Center= 4.6D-01, 3.5D-01, -6.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.972428 7 C s 130 -30.935005 5 C s
43 -27.523753 2 C s 101 24.283498 4 C s
39 12.983554 2 C s 44 -10.971276 2 C px
103 -9.465514 4 C py 131 8.838107 5 C px
126 8.466809 5 C s 189 7.549929 7 C px
Vector 93 Occ=0.000000D+00 E= 7.593733D-01
MO Center= -6.3D-01, 3.3D-01, 3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.404391 3 C pz 46 1.330475 2 C pz
104 1.119548 4 C pz 187 -0.806708 7 C pz
71 0.658518 3 C pz 100 -0.616247 4 C pz
133 -0.591113 5 C pz 242 0.579977 9 H pz
158 0.507019 6 C pz 17 -0.373900 1 O pz
Vector 94 Occ=0.000000D+00 E= 7.733605D-01
MO Center= 2.2D-01, 3.4D-01, -3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.444828 2 C pz 158 -1.228994 6 C pz
162 1.194621 6 C pz 71 -1.133854 3 C pz
133 -0.875773 5 C pz 75 0.682466 3 C pz
129 0.633867 5 C pz 191 -0.531630 7 C pz
57 0.522274 2 C dyz 46 -0.507946 2 C pz
Vector 95 Occ=0.000000D+00 E= 7.770986D-01
MO Center= 1.1D+00, 4.2D-01, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.224679 5 C pz 104 2.095306 4 C pz
129 1.632673 5 C pz 162 1.624758 6 C pz
75 -1.546500 3 C pz 100 -1.465598 4 C pz
71 0.962212 3 C pz 46 0.895027 2 C pz
158 -0.871043 6 C pz 191 -0.832202 7 C pz
Vector 96 Occ=0.000000D+00 E= 7.836279D-01
MO Center= 1.2D+00, 2.9D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.551555 5 C s 188 -20.511009 7 C s
159 14.631669 6 C s 97 12.866412 4 C s
189 -10.114771 7 C px 101 -9.853533 4 C s
160 -9.445330 6 C px 126 -8.344655 5 C s
103 7.345187 4 C py 39 6.109567 2 C s
Vector 97 Occ=0.000000D+00 E= 8.006719D-01
MO Center= 7.6D-01, 1.0D+00, -8.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.542812 2 C s 188 -29.248142 7 C s
130 24.521600 5 C s 101 -21.473711 4 C s
97 14.269044 4 C s 131 -13.283780 5 C px
126 -11.223299 5 C s 74 10.188650 3 C py
39 -9.965540 2 C s 159 -9.458113 6 C s
Vector 98 Occ=0.000000D+00 E= 8.063480D-01
MO Center= 1.0D+00, 9.8D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.240275 2 C s 102 12.308314 4 C px
72 11.329527 3 C s 188 -10.959876 7 C s
132 -10.415349 5 C py 126 8.532668 5 C s
160 -7.424665 6 C px 255 -6.446201 11 H s
43 6.187599 2 C s 103 6.162554 4 C py
Vector 99 Occ=0.000000D+00 E= 8.159324D-01
MO Center= 1.3D+00, 5.8D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.853929 6 C s 72 24.761303 3 C s
130 -24.271848 5 C s 73 17.923871 3 C px
43 -15.497601 2 C s 131 14.233065 5 C px
101 -13.586174 4 C s 160 -12.776281 6 C px
45 12.242158 2 C py 155 -12.172036 6 C s
Vector 100 Occ=0.000000D+00 E= 8.161661D-01
MO Center= 2.2D-01, -1.4D-01, 1.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.606695 6 C s 72 2.279471 3 C s
130 -2.245051 5 C s 187 1.908346 7 C pz
46 1.797347 2 C pz 162 1.752257 6 C pz
191 -1.757905 7 C pz 42 -1.692618 2 C pz
133 -1.649780 5 C pz 75 -1.586723 3 C pz
Vector 101 Occ=0.000000D+00 E= 8.264577D-01
MO Center= 9.5D-01, 1.5D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.457370 2 C s 159 -16.048748 6 C s
160 15.089965 6 C px 101 -11.282234 4 C s
68 -10.661584 3 C s 184 -8.280398 7 C s
39 8.220302 2 C s 189 8.066283 7 C px
132 7.642934 5 C py 44 7.114082 2 C px
Vector 102 Occ=0.000000D+00 E= 8.323807D-01
MO Center= 1.7D-01, -4.4D-01, -3.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.200362 7 C s 101 12.087959 4 C s
159 -8.854959 6 C s 126 7.680772 5 C s
39 -7.017586 2 C s 188 6.794472 7 C s
130 -6.599133 5 C s 103 -6.358023 4 C py
217 -5.797286 8 O s 161 -5.389708 6 C py
Vector 103 Occ=0.000000D+00 E= 8.586252D-01
MO Center= 6.8D-01, 3.4D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.812104 6 C pz 187 -0.754285 7 C pz
42 0.749916 2 C pz 71 -0.741439 3 C pz
46 0.529049 2 C pz 242 0.481303 9 H pz
173 0.465490 6 C dyz 262 0.459734 11 H pz
17 -0.431378 1 O pz 202 0.398148 7 C dyz
Vector 104 Occ=0.000000D+00 E= 8.747439D-01
MO Center= 7.8D-01, 8.2D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.982319 3 C pz 187 0.710388 7 C pz
42 -0.693334 2 C pz 75 -0.602540 3 C pz
129 -0.603256 5 C pz 272 0.602718 12 H pz
84 0.469427 3 C dxz 46 0.448141 2 C pz
100 -0.370652 4 C pz 252 -0.369145 10 H pz
Vector 105 Occ=0.000000D+00 E= 8.794157D-01
MO Center= 4.9D-01, 1.7D-02, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.474040 7 C s 72 -11.974690 3 C s
130 -11.278244 5 C s 43 -10.619089 2 C s
132 10.247153 5 C py 68 9.361981 3 C s
102 -8.841735 4 C px 160 8.313845 6 C px
101 7.275433 4 C s 184 -6.994300 7 C s
Vector 106 Occ=0.000000D+00 E= 9.041946D-01
MO Center= -1.0D-01, -1.5D-01, -1.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.103547 7 C s 155 12.616523 6 C s
39 -9.249974 2 C s 72 7.958200 3 C s
132 -7.168208 5 C py 160 -6.029897 6 C px
68 5.663744 3 C s 189 -5.543480 7 C px
130 5.475497 5 C s 102 5.257713 4 C px
Vector 107 Occ=0.000000D+00 E= 9.167230D-01
MO Center= -3.5D-01, 5.5D-01, 1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.906877 6 C pz 187 -0.882317 7 C pz
242 -0.749045 9 H pz 100 -0.683151 4 C pz
46 -0.658153 2 C pz 55 0.506154 2 C dxz
262 0.490687 11 H pz 200 0.479005 7 C dxz
191 0.426493 7 C pz 129 -0.393941 5 C pz
Vector 108 Occ=0.000000D+00 E= 9.367817D-01
MO Center= 9.4D-01, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.212223 4 C s 155 10.053660 6 C s
159 -9.770849 6 C s 126 -9.535841 5 C s
39 8.679643 2 C s 72 8.547141 3 C s
68 -8.318182 3 C s 103 -8.269487 4 C py
132 -7.278842 5 C py 184 -7.167314 7 C s
Vector 109 Occ=0.000000D+00 E= 9.510232D-01
MO Center= 6.7D-01, 5.2D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.549266 2 C s 72 -8.873850 3 C s
159 8.586342 6 C s 184 -8.610629 7 C s
101 -8.380263 4 C s 68 -7.655530 3 C s
132 7.480642 5 C py 41 7.396086 2 C py
97 7.335476 4 C s 128 -6.937197 5 C py
Vector 110 Occ=0.000000D+00 E= 9.602860D-01
MO Center= 2.1D-01, 3.6D-02, -3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.712407 2 C dxz 202 0.652831 7 C dyz
282 0.609377 13 H pz 252 0.546990 10 H pz
113 0.453877 4 C dxz 144 0.409569 5 C dyz
57 -0.318497 2 C dyz 158 -0.317673 6 C pz
173 0.290792 6 C dyz 115 -0.263772 4 C dyz
Vector 111 Occ=0.000000D+00 E= 9.878673D-01
MO Center= 1.4D-01, 1.5D-01, -3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.451925 4 C s 43 -7.581524 2 C s
68 4.449144 3 C s 159 -4.410371 6 C s
41 -3.966747 2 C py 184 -3.959345 7 C s
132 -3.372084 5 C py 161 -3.328576 6 C py
103 -3.131034 4 C py 155 3.038473 6 C s
Vector 112 Occ=0.000000D+00 E= 1.010247D+00
MO Center= 4.0D-02, 3.1D-01, -2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.235127 4 C s 159 -16.099766 6 C s
184 10.306173 7 C s 39 10.232142 2 C s
73 -9.812795 3 C px 130 9.659174 5 C s
72 -9.040376 3 C s 45 -7.112139 2 C py
161 -6.201127 6 C py 102 -5.646113 4 C px
Vector 113 Occ=0.000000D+00 E= 1.042205D+00
MO Center= 2.2D-01, 3.6D-01, -3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.536186 2 C pz 71 -1.482076 3 C pz
187 -1.483535 7 C pz 158 1.130034 6 C pz
100 0.907300 4 C pz 86 0.851548 3 C dyz
129 -0.813018 5 C pz 171 -0.769113 6 C dxz
113 -0.487927 4 C dxz 144 0.486150 5 C dyz
Vector 114 Occ=0.000000D+00 E= 1.067644D+00
MO Center= -3.9D-01, 5.4D-01, 1.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.757563 2 C s 39 8.250208 2 C s
189 8.139908 7 C px 188 7.390634 7 C s
160 6.766546 6 C px 159 -6.513106 6 C s
101 -6.308930 4 C s 41 -6.133495 2 C py
69 -5.893124 3 C px 14 -5.554274 1 O s
Vector 115 Occ=0.000000D+00 E= 1.095240D+00
MO Center= -1.2D-01, -4.9D-01, -8.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.037172 5 C s 185 12.946645 7 C px
41 -12.587525 2 C py 188 -12.570522 7 C s
43 10.760993 2 C s 159 -9.479777 6 C s
68 8.443574 3 C s 155 -7.193865 6 C s
39 6.081374 2 C s 184 -5.681791 7 C s
Vector 116 Occ=0.000000D+00 E= 1.111464D+00
MO Center= 6.7D-02, 1.6D-01, -2.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.318181 4 C s 43 -8.301630 2 C s
186 -7.152970 7 C py 130 -6.888395 5 C s
188 6.105427 7 C s 217 -5.974003 8 O s
157 4.640533 6 C py 99 4.495780 4 C py
155 3.631258 6 C s 103 -3.354710 4 C py
Vector 117 Occ=0.000000D+00 E= 1.125490D+00
MO Center= -2.8D-02, 2.2D-01, -1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.862816 2 C s 101 -10.717885 4 C s
68 9.912642 3 C s 40 -9.257536 2 C px
14 -8.749392 1 O s 130 7.973995 5 C s
103 5.472940 4 C py 70 -5.404695 3 C py
157 5.349712 6 C py 72 -5.215747 3 C s
Vector 118 Occ=0.000000D+00 E= 1.151393D+00
MO Center= 9.8D-01, 7.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.035054 4 C dxz 158 1.032311 6 C pz
142 0.942777 5 C dxz 71 0.913353 3 C pz
144 0.752882 5 C dyz 252 -0.745579 10 H pz
262 -0.620467 11 H pz 282 -0.583971 13 H pz
202 0.545714 7 C dyz 115 0.540469 4 C dyz
Vector 119 Occ=0.000000D+00 E= 1.164857D+00
MO Center= 1.9D-01, 2.4D-01, -3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.849007 4 C s 39 8.030268 2 C s
97 -7.365976 4 C s 186 -7.147788 7 C py
159 -5.540008 6 C s 184 -5.480563 7 C s
41 -4.717155 2 C py 188 4.579111 7 C s
40 3.974183 2 C px 43 -3.845899 2 C s
Vector 120 Occ=0.000000D+00 E= 1.184385D+00
MO Center= 1.1D+00, 6.1D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.765364 5 C pz 158 -1.495829 6 C pz
200 1.168022 7 C dxz 272 -0.992950 12 H pz
55 0.927112 2 C dxz 100 -0.884657 4 C pz
115 0.706666 4 C dyz 42 0.696620 2 C pz
84 0.685885 3 C dxz 86 0.689313 3 C dyz
Vector 121 Occ=0.000000D+00 E= 1.202187D+00
MO Center= 8.5D-01, 1.1D+00, -9.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.197797 4 C pz 71 -1.733535 3 C pz
129 -1.477853 5 C pz 171 0.985538 6 C dxz
262 -0.909720 11 H pz 144 -0.815920 5 C dyz
57 0.783675 2 C dyz 104 -0.764416 4 C pz
42 0.720130 2 C pz 75 0.693055 3 C pz
Vector 122 Occ=0.000000D+00 E= 1.226378D+00
MO Center= -4.3D-01, 2.1D-01, 1.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.476680 7 C s 184 8.396696 7 C s
130 -7.858347 5 C s 14 -6.587189 1 O s
44 -5.936032 2 C px 126 5.929385 5 C s
186 5.237726 7 C py 189 5.186639 7 C px
10 4.882662 1 O s 72 -4.885208 3 C s
Vector 123 Occ=0.000000D+00 E= 1.241425D+00
MO Center= -1.7D+00, -3.0D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.796156 4 C s 155 10.380821 6 C s
43 -10.013355 2 C s 72 -9.860002 3 C s
126 -7.974274 5 C s 188 7.841966 7 C s
68 -7.559925 3 C s 159 7.391874 6 C s
14 7.023780 1 O s 132 6.229768 5 C py
Vector 124 Occ=0.000000D+00 E= 1.245321D+00
MO Center= 2.1D-01, -5.5D-02, -3.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.303512 2 C pz 187 -1.162089 7 C pz
57 -1.092116 2 C dyz 202 -1.055192 7 C dyz
158 1.014269 6 C pz 282 -0.952437 13 H pz
191 -0.892254 7 C pz 115 -0.801023 4 C dyz
173 -0.800500 6 C dyz 17 -0.754463 1 O pz
Vector 125 Occ=0.000000D+00 E= 1.268699D+00
MO Center= 1.0D+00, 5.0D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.832264 3 C s 97 -8.842617 4 C s
43 7.791591 2 C s 130 7.169716 5 C s
188 -5.695145 7 C s 186 -4.391513 7 C py
184 -4.041188 7 C s 98 4.003542 4 C px
41 -3.936660 2 C py 128 3.912808 5 C py
Vector 126 Occ=0.000000D+00 E= 1.272946D+00
MO Center= -1.8D+00, -6.7D-03, 1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.012775 1 O pz 46 1.583323 2 C pz
17 -1.249468 1 O pz 42 -0.756067 2 C pz
9 -0.729332 1 O pz 84 -0.676235 3 C dxz
75 -0.664643 3 C pz 191 -0.551556 7 C pz
216 0.528403 8 O pz 55 0.445187 2 C dxz
Vector 127 Occ=0.000000D+00 E= 1.279060D+00
MO Center= -1.0D-01, -8.5D-01, -8.9D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.030896 3 C s 126 29.206997 5 C s
155 -29.182585 6 C s 97 -28.866701 4 C s
39 -28.361063 2 C s 184 22.376585 7 C s
40 -13.796627 2 C px 127 -13.831357 5 C px
70 -12.633451 3 C py 99 12.254596 4 C py
Vector 128 Occ=0.000000D+00 E= 1.295337D+00
MO Center= -7.2D-02, -7.3D-02, -1.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.755397 7 C s 39 14.553638 2 C s
188 12.605778 7 C s 43 -12.511164 2 C s
155 11.357167 6 C s 101 10.598201 4 C s
130 -10.302077 5 C s 97 10.155249 4 C s
126 -9.598448 5 C s 68 -9.200180 3 C s
Vector 129 Occ=0.000000D+00 E= 1.310580D+00
MO Center= 5.2D-01, 1.7D-01, -6.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.482918 5 C s 184 21.351574 7 C s
97 -20.281808 4 C s 155 -20.355958 6 C s
68 16.865604 3 C s 39 -16.478355 2 C s
99 10.431252 4 C py 127 -10.317347 5 C px
157 -10.160807 6 C py 101 -8.107207 4 C s
Vector 130 Occ=0.000000D+00 E= 1.346758D+00
MO Center= -6.2D-01, 3.5D-01, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.191143 3 C s 188 10.611681 7 C s
39 -8.098062 2 C s 97 -6.813535 4 C s
160 6.827440 6 C px 132 6.439266 5 C py
72 -6.210491 3 C s 155 -6.067785 6 C s
70 -5.848428 3 C py 10 5.756587 1 O s
Vector 131 Occ=0.000000D+00 E= 1.349902D+00
MO Center= -3.8D-01, 4.9D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.360856 3 C s 155 -9.637754 6 C s
40 -6.939577 2 C px 184 5.814482 7 C s
70 -5.538316 3 C py 185 5.144756 7 C px
44 -4.524548 2 C px 64 -4.445645 3 C s
10 -4.414665 1 O s 14 -4.332569 1 O s
Vector 132 Occ=0.000000D+00 E= 1.357013D+00
MO Center= -7.6D-01, -1.7D+00, 4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.073620 7 C pz 46 -2.428105 2 C pz
216 2.096723 8 O pz 220 -1.827899 8 O pz
162 -1.393097 6 C pz 202 1.202013 7 C dyz
75 1.055773 3 C pz 55 -0.956597 2 C dxz
17 0.807877 1 O pz 200 0.785716 7 C dxz
Vector 133 Occ=0.000000D+00 E= 1.378609D+00
MO Center= 7.1D-02, 4.7D-01, -2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.033817 4 C s 184 -11.093844 7 C s
43 10.125501 2 C s 101 -8.721313 4 C s
10 7.448229 1 O s 39 -7.446118 2 C s
69 -6.360368 3 C px 40 5.640290 2 C px
155 -4.905353 6 C s 68 -4.248178 3 C s
Vector 134 Occ=0.000000D+00 E= 1.385657D+00
MO Center= 5.2D-01, 2.3D-01, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.324898 2 C s 126 16.353217 5 C s
159 -12.918384 6 C s 39 -9.172642 2 C s
160 4.854750 6 C px 189 4.708991 7 C px
99 4.396924 4 C py 127 -4.373400 5 C px
97 -4.101875 4 C s 130 -4.093566 5 C s
Vector 135 Occ=0.000000D+00 E= 1.402911D+00
MO Center= 5.4D-01, 8.1D-02, -6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.621533 4 C dxz 173 1.441479 6 C dyz
200 1.422447 7 C dxz 171 1.341903 6 C dxz
84 1.235180 3 C dxz 115 -0.927311 4 C dyz
71 0.797622 3 C pz 187 0.652967 7 C pz
129 -0.574099 5 C pz 86 0.528993 3 C dyz
Vector 136 Occ=0.000000D+00 E= 1.415771D+00
MO Center= 2.2D-01, 1.7D-01, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.897745 5 C dyz 57 1.780363 2 C dyz
84 1.695085 3 C dxz 158 0.833437 6 C pz
173 0.796797 6 C dyz 115 0.786046 4 C dyz
171 0.691349 6 C dxz 200 -0.676685 7 C dxz
42 0.615072 2 C pz 71 -0.537406 3 C pz
Vector 137 Occ=0.000000D+00 E= 1.427214D+00
MO Center= 2.9D-01, -8.1D-03, -4.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.763618 4 C s 130 8.568954 5 C s
159 -8.036841 6 C s 97 -7.075237 4 C s
126 -6.808306 5 C s 155 5.318744 6 C s
39 4.675492 2 C s 184 -4.435466 7 C s
40 4.398809 2 C px 73 -4.413040 3 C px
Vector 138 Occ=0.000000D+00 E= 1.434988D+00
MO Center= -5.6D-01, -1.6D+00, 3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.151405 6 C s 43 22.482109 2 C s
189 12.591064 7 C px 160 6.111455 6 C px
190 -5.683321 7 C py 45 -5.583428 2 C py
39 -5.508209 2 C s 97 -5.035322 4 C s
126 3.494912 5 C s 72 -3.383512 3 C s
Vector 139 Occ=0.000000D+00 E= 1.440937D+00
MO Center= 1.1D+00, -3.8D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.792768 5 C s 43 15.665697 2 C s
155 13.979975 6 C s 97 12.858107 4 C s
72 -10.850061 3 C s 159 -10.560252 6 C s
130 9.325862 5 C s 68 -6.956827 3 C s
160 6.902736 6 C px 156 -6.851521 6 C px
Vector 140 Occ=0.000000D+00 E= 1.455837D+00
MO Center= 2.7D-01, 1.0D-01, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.654347 5 C dxz 202 1.359948 7 C dyz
42 -1.299031 2 C pz 187 1.242898 7 C pz
191 -1.145720 7 C pz 55 -1.121096 2 C dxz
46 1.081360 2 C pz 57 1.018797 2 C dyz
86 -0.899984 3 C dyz 115 -0.844098 4 C dyz
Vector 141 Occ=0.000000D+00 E= 1.478595D+00
MO Center= 7.7D-01, 7.9D-01, -8.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.952564 4 C s 68 -10.932990 3 C s
39 10.144838 2 C s 184 -8.972133 7 C s
43 6.205661 2 C s 40 6.094383 2 C px
186 -5.287047 7 C py 101 -4.592584 4 C s
69 -3.676085 3 C px 70 3.613442 3 C py
Vector 142 Occ=0.000000D+00 E= 1.498084D+00
MO Center= 9.3D-01, 3.6D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.942148 5 C s 68 17.562919 3 C s
188 17.019978 7 C s 155 -16.802550 6 C s
97 -16.381751 4 C s 98 13.246727 4 C px
72 -12.959842 3 C s 128 -12.449485 5 C py
43 -12.304118 2 C s 69 11.974942 3 C px
Vector 143 Occ=0.000000D+00 E= 1.501173D+00
MO Center= 7.0D-01, 1.0D+00, -8.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.152461 7 C s 97 -14.509842 4 C s
69 9.837861 3 C px 155 -9.875776 6 C s
41 9.274717 2 C py 43 -9.052605 2 C s
186 7.707486 7 C py 72 -5.955605 3 C s
98 5.773375 4 C px 126 5.734410 5 C s
Vector 144 Occ=0.000000D+00 E= 1.511689D+00
MO Center= 6.9D-01, 4.1D-01, -8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.871076 3 C dyz 171 1.557556 6 C dxz
115 -1.339278 4 C dyz 173 -1.324493 6 C dyz
113 -1.166759 4 C dxz 84 -0.871319 3 C dxz
202 0.807984 7 C dyz 57 0.787106 2 C dyz
282 -0.757950 13 H pz 142 -0.715830 5 C dxz
Vector 145 Occ=0.000000D+00 E= 1.518805D+00
MO Center= 8.6D-01, -3.4D-01, -9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.889498 7 C s 155 -15.203386 6 C s
126 14.655366 5 C s 39 -12.064302 2 C s
186 10.791517 7 C py 159 9.008973 6 C s
188 -8.069995 7 C s 68 -7.172456 3 C s
157 -6.801239 6 C py 41 6.593193 2 C py
Vector 146 Occ=0.000000D+00 E= 1.538551D+00
MO Center= 8.8D-01, 5.4D-01, -9.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.003408 3 C s 97 -19.561636 4 C s
126 17.303647 5 C s 39 -12.677494 2 C s
99 10.372440 4 C py 40 -8.862051 2 C px
70 -8.729194 3 C py 213 6.541138 8 O s
128 6.175133 5 C py 101 6.127368 4 C s
Vector 147 Occ=0.000000D+00 E= 1.555373D+00
MO Center= 2.9D-01, 6.2D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.552107 2 C s 39 11.362202 2 C s
155 -11.363735 6 C s 159 -9.721693 6 C s
101 -5.888285 4 C s 74 5.713123 3 C py
185 5.485746 7 C px 131 -5.339209 5 C px
189 5.353758 7 C px 102 5.127242 4 C px
Vector 148 Occ=0.000000D+00 E= 1.578928D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.222704 7 C s 39 13.931027 2 C s
68 -10.331870 3 C s 160 9.543515 6 C px
130 -7.977237 5 C s 72 -7.273877 3 C s
10 6.645733 1 O s 40 6.397047 2 C px
132 6.283762 5 C py 126 6.220817 5 C s
Vector 149 Occ=0.000000D+00 E= 1.604423D+00
MO Center= -8.4D-01, 7.2D-01, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.246162 6 C s 186 -9.349366 7 C py
41 -8.487155 2 C py 130 -8.065854 5 C s
184 -7.465158 7 C s 72 6.648121 3 C s
73 6.599944 3 C px 97 -6.118744 4 C s
128 5.732830 5 C py 213 -5.709132 8 O s
Vector 150 Occ=0.000000D+00 E= 1.611841D+00
MO Center= 8.2D-01, 1.5D-02, -9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.394438 2 C s 186 -12.416106 7 C py
40 11.769748 2 C px 68 -9.723642 3 C s
213 -8.938059 8 O s 184 -8.153418 7 C s
126 7.699529 5 C s 10 7.041245 1 O s
43 -6.683479 2 C s 188 -5.180621 7 C s
Vector 151 Occ=0.000000D+00 E= 1.637777D+00
MO Center= 4.2D-01, 2.6D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.276120 2 C s 68 -17.332794 3 C s
184 -16.516563 7 C s 43 -10.755338 2 C s
97 10.096090 4 C s 130 -9.913778 5 C s
155 9.828565 6 C s 188 9.127933 7 C s
131 6.981297 5 C px 41 -5.765772 2 C py
Vector 152 Occ=0.000000D+00 E= 1.647186D+00
MO Center= 3.8D-01, 6.7D-02, -5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.768573 5 C dyz 113 -2.233582 4 C dxz
84 -1.786691 3 C dxz 171 1.675172 6 C dxz
57 -1.626257 2 C dyz 86 -1.592567 3 C dyz
115 1.442981 4 C dyz 173 1.293934 6 C dyz
200 1.065500 7 C dxz 229 0.576535 8 O dxz
Vector 153 Occ=0.000000D+00 E= 1.651582D+00
MO Center= 1.3D-02, 3.9D-01, -2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.253662 2 C s 188 15.330253 7 C s
184 -15.010988 7 C s 155 14.229490 6 C s
185 -13.723589 7 C px 130 -13.001826 5 C s
156 -10.797717 6 C px 101 9.205736 4 C s
70 8.762107 3 C py 41 8.289382 2 C py
Vector 154 Occ=0.000000D+00 E= 1.668175D+00
MO Center= 3.4D-01, 6.8D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.885739 6 C s 101 -12.447202 4 C s
155 -11.906606 6 C s 68 -10.836306 3 C s
97 10.699521 4 C s 72 9.971245 3 C s
73 8.692987 3 C px 184 7.215459 7 C s
45 7.025758 2 C py 102 6.596096 4 C px
Vector 155 Occ=0.000000D+00 E= 1.700393D+00
MO Center= 1.0D+00, 3.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.857009 5 C dxz 115 -2.403100 4 C dyz
173 2.038714 6 C dyz 86 1.483373 3 C dyz
113 -1.330460 4 C dxz 133 1.292363 5 C pz
104 -1.236336 4 C pz 162 -1.222752 6 C pz
84 -1.196631 3 C dxz 191 1.194087 7 C pz
Vector 156 Occ=0.000000D+00 E= 1.714855D+00
MO Center= 9.2D-01, 1.2D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.742249 2 C s 130 18.654806 5 C s
188 -12.740595 7 C s 97 9.588208 4 C s
159 -8.984510 6 C s 155 8.741524 6 C s
131 -7.915596 5 C px 101 -7.697415 4 C s
126 -7.537802 5 C s 72 -6.514334 3 C s
Vector 157 Occ=0.000000D+00 E= 1.734179D+00
MO Center= 2.3D-01, -1.7D-01, -3.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -31.087625 7 C s 155 29.717616 6 C s
68 -28.365210 3 C s 39 26.900734 2 C s
126 -26.078704 5 C s 97 21.665337 4 C s
185 -12.189946 7 C px 40 11.125584 2 C px
213 -10.654017 8 O s 101 -10.296805 4 C s
Vector 158 Occ=0.000000D+00 E= 1.817437D+00
MO Center= 1.0D+00, 5.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.764103 6 C s 72 6.041732 3 C s
160 -5.037095 6 C px 43 -4.963247 2 C s
73 4.739521 3 C px 45 4.334375 2 C py
131 4.326604 5 C px 130 -4.103094 5 C s
101 -3.397796 4 C s 126 3.286596 5 C s
Vector 159 Occ=0.000000D+00 E= 1.848117D+00
MO Center= -8.3D-02, -1.8D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.287682 2 C s 184 -14.828447 7 C s
126 -10.829512 5 C s 68 -10.724317 3 C s
97 10.775324 4 C s 186 -10.406513 7 C py
188 -8.700345 7 C s 155 8.394328 6 C s
40 7.990699 2 C px 157 7.216077 6 C py
Vector 160 Occ=0.000000D+00 E= 1.899806D+00
MO Center= -3.0D-02, -7.8D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.870268 2 C s 68 -10.952078 3 C s
155 9.680055 6 C s 184 -6.427769 7 C s
186 -6.088492 7 C py 126 -5.922072 5 C s
213 -5.842357 8 O s 101 5.628472 4 C s
40 5.557554 2 C px 97 5.440668 4 C s
Vector 161 Occ=0.000000D+00 E= 1.939093D+00
MO Center= -1.3D+00, -6.8D-01, 9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.398746 1 O dyz 200 -1.195640 7 C dxz
229 1.098143 8 O dxz 171 -1.001408 6 C dxz
242 -0.618806 9 H pz 144 -0.582181 5 C dyz
202 0.527397 7 C dyz 13 0.517330 1 O pz
42 -0.486671 2 C pz 231 -0.452578 8 O dyz
Vector 162 Occ=0.000000D+00 E= 1.944922D+00
MO Center= 4.4D-01, -4.4D-01, -5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.386618 6 C s 155 -5.778704 6 C s
43 -4.509435 2 C s 68 4.396849 3 C s
126 3.834717 5 C s 39 -3.621607 2 C s
73 3.141556 3 C px 172 3.078182 6 C dyy
97 -2.639746 4 C s 157 -2.606128 6 C py
Vector 163 Occ=0.000000D+00 E= 2.030912D+00
MO Center= -7.8D-01, 1.5D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.729009 7 C s 68 -4.791144 3 C s
132 3.912588 5 C py 160 3.897622 6 C px
72 -3.799815 3 C s 130 -3.812601 5 C s
56 3.685329 2 C dyy 97 3.452699 4 C s
82 -3.385746 3 C dxx 161 3.019134 6 C py
Vector 164 Occ=0.000000D+00 E= 2.075920D+00
MO Center= -1.3D+00, -2.8D-01, 9.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.735292 2 C dxz 26 1.679454 1 O dxz
231 1.024965 8 O dyz 84 -0.787263 3 C dxz
86 0.766443 3 C dyz 13 0.750205 1 O pz
200 0.555364 7 C dxz 113 -0.455797 4 C dxz
216 0.405455 8 O pz 171 0.352467 6 C dxz
Vector 165 Occ=0.000000D+00 E= 2.093353D+00
MO Center= 9.6D-01, 7.2D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.337990 6 C s 39 4.805088 2 C s
98 -4.759100 4 C px 186 -4.707411 7 C py
68 -4.604434 3 C s 128 4.620766 5 C py
184 -4.460602 7 C s 69 -4.316641 3 C px
141 4.132596 5 C dxy 112 -3.698551 4 C dxy
Vector 166 Occ=0.000000D+00 E= 2.104299D+00
MO Center= -9.7D-01, -2.9D-01, 6.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.395464 2 C dyz 200 -1.945949 7 C dxz
171 -1.445879 6 C dxz 28 -1.393047 1 O dyz
144 -1.391002 5 C dyz 84 1.376240 3 C dxz
86 1.217956 3 C dyz 202 1.110638 7 C dyz
113 1.099398 4 C dxz 173 -0.909278 6 C dyz
Vector 167 Occ=0.000000D+00 E= 2.151317D+00
MO Center= 9.7D-01, 1.2D+00, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.135898 4 C s 68 -6.578005 3 C s
112 -5.807794 4 C dxy 83 -5.460760 3 C dxy
126 -4.223545 5 C s 141 -3.701801 5 C dxy
69 -3.553095 3 C px 39 3.120798 2 C s
159 -3.010970 6 C s 40 2.708122 2 C px
Vector 168 Occ=0.000000D+00 E= 2.164760D+00
MO Center= 1.5D+00, 6.7D-02, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.304321 5 C s 155 -8.631031 6 C s
97 -7.852128 4 C s 143 5.413032 5 C dyy
68 5.147966 3 C s 130 5.165756 5 C s
157 -5.041692 6 C py 39 -4.534389 2 C s
127 -4.326071 5 C px 99 4.154125 4 C py
Vector 169 Occ=0.000000D+00 E= 2.257950D+00
MO Center= -1.5D-01, -3.9D-01, -5.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.978705 4 C s 43 -9.418388 2 C s
155 9.005040 6 C s 68 -8.603814 3 C s
126 -7.684173 5 C s 40 7.641974 2 C px
97 6.865358 4 C s 188 6.593064 7 C s
186 -5.629709 7 C py 39 5.310089 2 C s
Vector 170 Occ=0.000000D+00 E= 2.366875D+00
MO Center= 3.1D-01, 5.7D-01, -4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.858978 11 H s 114 -8.663457 4 C dyy
112 -7.543844 4 C dxy 244 -7.402484 10 H s
93 -7.095508 4 C s 97 6.761322 4 C s
83 -6.435162 3 C dxy 85 5.768487 3 C dyy
68 -5.256220 3 C s 64 5.107675 3 C s
Vector 171 Occ=0.000000D+00 E= 2.374980D+00
MO Center= -6.5D-01, -1.1D+00, 3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.571997 7 C dyz 55 -1.969700 2 C dxz
231 1.639497 8 O dyz 200 1.242161 7 C dxz
216 1.131106 8 O pz 26 -1.065409 1 O dxz
229 1.008377 8 O dxz 173 -0.893363 6 C dyz
86 -0.776976 3 C dyz 171 0.701211 6 C dxz
Vector 172 Occ=0.000000D+00 E= 2.388607D+00
MO Center= -4.0D-01, 1.3D-01, 1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.817909 5 C dxx 264 -7.655640 12 H s
122 6.996748 5 C s 130 6.952524 5 C s
172 -5.980514 6 C dyy 126 -5.206015 5 C s
114 -5.121773 4 C dyy 274 5.023638 13 H s
151 -4.936452 6 C s 254 4.882352 11 H s
Vector 173 Occ=0.000000D+00 E= 2.506805D+00
MO Center= -9.8D-01, 1.6D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.200989 4 C s 140 9.653171 5 C dxx
10 9.562899 1 O s 43 9.163080 2 C s
264 -8.665366 12 H s 126 -7.899517 5 C s
97 7.569835 4 C s 155 7.225212 6 C s
234 -7.215132 9 H s 274 7.192541 13 H s
Vector 174 Occ=0.000000D+00 E= 2.545576D+00
MO Center= -1.0D+00, -3.7D-02, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.315542 1 O s 130 4.084052 5 C s
126 3.771218 5 C s 72 -3.617406 3 C s
53 -3.302522 2 C dxx 11 3.249306 1 O px
39 -3.206430 2 C s 159 2.817166 6 C s
103 2.688876 4 C py 264 2.650905 12 H s
Vector 175 Occ=0.000000D+00 E= 2.634090D+00
MO Center= -7.8D-01, 4.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.393440 3 C dxy 68 11.042743 3 C s
130 -10.594220 5 C s 97 -10.172869 4 C s
39 -10.033454 2 C s 126 9.843261 5 C s
244 9.774058 10 H s 112 9.049590 4 C dxy
254 -8.345297 11 H s 155 -8.085053 6 C s
Vector 176 Occ=0.000000D+00 E= 2.701727D+00
MO Center= -5.9D-01, -9.0D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.119477 6 C dxy 10 -7.545751 1 O s
274 7.316502 13 H s 199 6.691138 7 C dxy
126 -6.132868 5 C s 264 -5.835011 12 H s
140 5.747044 5 C dxx 155 5.196283 6 C s
172 -4.100295 6 C dyy 188 3.900347 7 C s
Vector 177 Occ=0.000000D+00 E= 2.797505D+00
MO Center= 5.5D-01, 3.9D-01, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.628504 3 C pz 38 0.609447 2 C pz
125 0.602365 5 C pz 96 0.583087 4 C pz
63 -0.568828 3 C pz 183 0.564953 7 C pz
121 -0.553611 5 C pz 92 -0.536350 4 C pz
34 -0.532368 2 C pz 154 0.486182 6 C pz
Vector 178 Occ=0.000000D+00 E= 2.813620D+00
MO Center= -9.1D-01, -1.1D+00, 6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.596071 6 C s 43 7.494789 2 C s
188 -6.997504 7 C s 159 -5.721346 6 C s
199 5.146988 7 C dxy 213 -4.861153 8 O s
126 -4.768972 5 C s 68 -4.458161 3 C s
170 4.438344 6 C dxy 40 3.863157 2 C px
Vector 179 Occ=0.000000D+00 E= 2.835725D+00
MO Center= -8.1D-01, -1.4D+00, 5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.442515 8 O s 186 6.483027 7 C py
39 -5.318585 2 C s 10 -5.235693 1 O s
215 4.706453 8 O py 180 -4.364790 7 C s
201 -4.273502 7 C dyy 40 -4.196980 2 C px
185 3.919426 7 C px 72 3.626467 3 C s
Vector 180 Occ=0.000000D+00 E= 2.946292D+00
MO Center= -1.5D+00, 8.6D-02, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.373193 6 C s 101 6.281155 4 C s
188 6.094837 7 C s 189 4.498577 7 C px
68 3.309069 3 C s 54 -3.024179 2 C dxy
44 -2.761711 2 C px 201 -2.735337 7 C dyy
130 -2.646095 5 C s 213 2.627343 8 O s
Vector 181 Occ=0.000000D+00 E= 2.973843D+00
MO Center= 1.1D+00, 7.1D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.256149 5 C pz 67 -1.077223 3 C pz
121 -0.933389 5 C pz 63 0.795196 3 C pz
113 -0.556945 4 C dxz 154 0.416363 6 C pz
57 0.403936 2 C dyz 173 -0.369377 6 C dyz
200 -0.362006 7 C dxz 129 -0.351234 5 C pz
Vector 182 Occ=0.000000D+00 E= 2.990477D+00
MO Center= 1.1D+00, 7.7D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.347349 4 C pz 92 -0.992821 4 C pz
154 -0.921665 6 C pz 144 -0.708687 5 C dyz
150 0.680615 6 C pz 84 -0.548289 3 C dxz
38 -0.469249 2 C pz 100 -0.354801 4 C pz
34 0.336489 2 C pz 162 -0.322561 6 C pz
Vector 183 Occ=0.000000D+00 E= 2.991563D+00
MO Center= 1.3D+00, 9.6D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.046546 5 C s 254 3.254277 11 H s
264 3.037067 12 H s 213 -2.863744 8 O s
101 2.786732 4 C s 184 2.772087 7 C s
244 2.533815 10 H s 40 -2.372185 2 C px
10 -2.303626 1 O s 274 1.934973 13 H s
Vector 184 Occ=0.000000D+00 E= 3.013911D+00
MO Center= 5.7D-02, 1.5D-03, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.259528 2 C pz 154 -0.976869 6 C pz
34 -0.895251 2 C pz 150 0.728263 6 C pz
67 -0.533437 3 C pz 200 0.446865 7 C dxz
84 0.439867 3 C dxz 183 0.418565 7 C pz
86 0.407063 3 C dyz 63 0.389909 3 C pz
Vector 185 Occ=0.000000D+00 E= 3.066590D+00
MO Center= -1.2D-01, -4.3D-01, -8.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.478817 7 C pz 179 -1.011952 7 C pz
231 -0.653817 8 O dyz 67 -0.647517 3 C pz
187 -0.644554 7 C pz 57 0.639994 2 C dyz
200 -0.597472 7 C dxz 38 -0.587283 2 C pz
125 -0.486925 5 C pz 42 0.475611 2 C pz
Vector 186 Occ=0.000000D+00 E= 3.135810D+00
MO Center= 1.1D+00, 4.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.932227 2 C s 186 -3.905451 7 C py
264 3.720011 12 H s 184 -3.479022 7 C s
244 -3.316597 10 H s 127 -3.114586 5 C px
130 2.899254 5 C s 274 2.884079 13 H s
254 -2.835591 11 H s 40 2.631092 2 C px
Vector 187 Occ=0.000000D+00 E= 3.163824D+00
MO Center= 2.6D-01, 2.3D-01, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.713457 2 C s 159 -6.762715 6 C s
189 4.301246 7 C px 160 3.573461 6 C px
155 2.902432 6 C s 190 -2.605898 7 C py
101 -2.270542 4 C s 186 -1.968834 7 C py
45 -1.886729 2 C py 274 1.847781 13 H s
Vector 188 Occ=0.000000D+00 E= 3.201251D+00
MO Center= 1.1D+00, 5.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.901982 6 C s 68 5.666329 3 C s
70 -3.823439 3 C py 244 3.786808 10 H s
274 3.701504 13 H s 157 3.605030 6 C py
39 -3.132915 2 C s 127 2.929415 5 C px
126 -2.905257 5 C s 254 -2.717810 11 H s
Vector 189 Occ=0.000000D+00 E= 3.254031D+00
MO Center= 5.4D-01, 4.0D-01, -6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.829870 5 C dyz 51 0.787447 2 C dyz
78 -0.687854 3 C dxz 107 0.676445 4 C dxz
165 -0.623351 6 C dxz 194 0.618306 7 C dxz
57 -0.517898 2 C dyz 80 -0.515655 3 C dyz
144 -0.468594 5 C dyz 109 -0.458159 4 C dyz
Vector 190 Occ=0.000000D+00 E= 3.266723D+00
MO Center= 6.5D-01, 3.6D-01, -7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.760627 5 C dxz 183 0.723016 7 C pz
109 0.653379 4 C dyz 167 -0.614812 6 C dyz
49 -0.608315 2 C dxz 80 0.574685 3 C dyz
84 0.496182 3 C dxz 142 -0.469039 5 C dxz
107 0.466126 4 C dxz 179 -0.465175 7 C pz
Vector 191 Occ=0.000000D+00 E= 3.298142D+00
MO Center= 6.6D-01, 3.5D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.928429 5 C pz 154 0.885532 6 C pz
38 0.872471 2 C pz 67 -0.876749 3 C pz
96 0.851627 4 C pz 115 -0.794025 4 C dyz
202 -0.760757 7 C dyz 173 0.744215 6 C dyz
55 0.707688 2 C dxz 142 0.708793 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.328368D+00
MO Center= -4.2D-01, 5.2D-02, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.999666 1 O s 43 5.568358 2 C s
159 -4.848879 6 C s 213 4.104154 8 O s
14 -3.024339 1 O s 68 -2.560870 3 C s
189 1.918402 7 C px 27 -1.758088 1 O dyy
45 -1.729818 2 C py 29 -1.646995 1 O dzz
Vector 193 Occ=0.000000D+00 E= 3.408003D+00
MO Center= 4.8D-01, 2.5D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.436544 4 C s 10 2.375681 1 O s
159 -2.370170 6 C s 43 1.976986 2 C s
155 -1.660859 6 C s 184 -1.527289 7 C s
101 1.505398 4 C s 213 1.473792 8 O s
72 1.222784 3 C s 132 -1.115618 5 C py
Vector 194 Occ=0.000000D+00 E= 3.424787D+00
MO Center= 2.3D-01, 1.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.769901 8 O s 10 4.596088 1 O s
43 4.284823 2 C s 126 3.654058 5 C s
159 -2.540229 6 C s 157 -2.227944 6 C py
14 -2.181295 1 O s 186 2.127223 7 C py
39 -1.908330 2 C s 189 1.878979 7 C px
Vector 195 Occ=0.000000D+00 E= 3.479155D+00
MO Center= 7.0D-01, 2.2D-01, -8.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.993509 2 C s 68 -4.896247 3 C s
184 3.620597 7 C s 70 2.449133 3 C py
213 2.429133 8 O s 160 2.217849 6 C px
101 -2.136379 4 C s 97 2.015553 4 C s
131 -1.831081 5 C px 159 -1.755744 6 C s
Vector 196 Occ=0.000000D+00 E= 3.482273D+00
MO Center= 8.1D-01, 4.9D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.925809 6 C dyz 78 -0.800214 3 C dxz
113 -0.735771 4 C dxz 136 -0.736038 5 C dxz
142 0.713117 5 C dxz 80 0.629976 3 C dyz
107 0.595708 4 C dxz 173 -0.594097 6 C dyz
86 -0.516856 3 C dyz 84 0.494643 3 C dxz
Vector 197 Occ=0.000000D+00 E= 3.489934D+00
MO Center= -1.4D-01, -5.7D-01, -6.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.915111 8 O s 155 11.419504 6 C s
39 9.563690 2 C s 68 -9.435856 3 C s
126 -8.907002 5 C s 188 -8.244901 7 C s
43 8.128968 2 C s 186 -7.189126 7 C py
184 -7.111499 7 C s 40 5.568315 2 C px
Vector 198 Occ=0.000000D+00 E= 3.491698D+00
MO Center= 7.1D-01, 5.7D-01, -8.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.913682 4 C dyz 109 0.884088 4 C dyz
138 -0.851075 5 C dyz 86 0.745365 3 C dyz
51 0.687345 2 C dyz 49 0.660974 2 C dxz
144 0.645940 5 C dyz 80 -0.558995 3 C dyz
136 0.503064 5 C dxz 194 0.498488 7 C dxz
Vector 199 Occ=0.000000D+00 E= 3.504134D+00
MO Center= 3.2D-01, 2.6D-01, -4.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.517200 1 O s 43 7.346774 2 C s
97 6.876231 4 C s 184 -6.528988 7 C s
68 -5.544300 3 C s 40 5.031623 2 C px
155 4.705406 6 C s 213 -4.721999 8 O s
159 -4.333585 6 C s 69 -3.567564 3 C px
Vector 200 Occ=0.000000D+00 E= 3.535101D+00
MO Center= 3.4D-01, -1.5D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.957661 6 C dxz 196 -0.846839 7 C dyz
51 0.803541 2 C dyz 57 -0.798082 2 C dyz
171 -0.710357 6 C dxz 194 -0.615420 7 C dxz
202 0.614342 7 C dyz 187 -0.580397 7 C pz
80 -0.547376 3 C dyz 138 -0.520303 5 C dyz
Vector 201 Occ=0.000000D+00 E= 3.562719D+00
MO Center= 6.4D-01, 6.5D-01, -7.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.456585 2 C s 213 -5.321244 8 O s
186 -4.572039 7 C py 40 4.520894 2 C px
43 4.245116 2 C s 184 -4.259271 7 C s
126 -4.183205 5 C s 10 3.842927 1 O s
70 3.382984 3 C py 68 -2.928711 3 C s
Vector 202 Occ=0.000000D+00 E= 3.566955D+00
MO Center= 4.9D-01, 4.0D-01, -6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.701052 4 C s 39 5.271444 2 C s
97 4.574759 4 C s 126 -4.529909 5 C s
10 3.872078 1 O s 159 3.353505 6 C s
43 2.824785 2 C s 155 -2.585401 6 C s
14 -2.438236 1 O s 213 -2.312042 8 O s
Vector 203 Occ=0.000000D+00 E= 3.575682D+00
MO Center= 2.5D-01, 6.5D-02, -4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.858922 2 C dxz 194 -0.857482 7 C dxz
107 0.828348 4 C dxz 200 0.807933 7 C dxz
49 0.792494 2 C dxz 196 0.763826 7 C dyz
165 0.683277 6 C dxz 42 0.529135 2 C pz
84 0.530268 3 C dxz 202 -0.517536 7 C dyz
Vector 204 Occ=0.000000D+00 E= 3.576101D+00
MO Center= 6.0D-01, 8.1D-01, -7.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.185153 3 C s 103 4.306592 4 C py
130 3.938181 5 C s 39 -3.317422 2 C s
70 -3.327431 3 C py 159 3.208917 6 C s
101 -3.119711 4 C s 184 -3.065567 7 C s
99 3.015019 4 C py 41 -2.868732 2 C py
Vector 205 Occ=0.000000D+00 E= 3.590123D+00
MO Center= 1.1D+00, -8.2D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.589879 2 C s 155 -5.607329 6 C s
159 -5.486186 6 C s 160 4.483572 6 C px
130 4.394570 5 C s 72 -4.098840 3 C s
126 3.928588 5 C s 131 -3.760575 5 C px
213 3.681320 8 O s 157 -3.645443 6 C py
Vector 206 Occ=0.000000D+00 E= 3.675722D+00
MO Center= 4.9D-01, 2.9D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.624067 3 C s 213 -4.430953 8 O s
186 -4.217357 7 C py 68 -4.032784 3 C s
40 3.978481 2 C px 188 -3.627209 7 C s
132 -3.439971 5 C py 39 3.291768 2 C s
126 -2.840747 5 C s 102 2.807704 4 C px
Vector 207 Occ=0.000000D+00 E= 3.682694D+00
MO Center= 6.5D-01, 1.6D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.517480 6 C s 43 -5.016159 2 C s
40 -2.993586 2 C px 130 -2.848493 5 C s
45 2.585815 2 C py 101 -2.543956 4 C s
127 2.314117 5 C px 189 -2.030785 7 C px
73 1.908502 3 C px 44 -1.852298 2 C px
Vector 208 Occ=0.000000D+00 E= 3.710541D+00
MO Center= 2.1D-01, 3.4D-01, -3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.326034 7 C dyz 196 1.252803 7 C dyz
107 -0.951543 4 C dxz 113 0.949893 4 C dxz
57 -0.687093 2 C dyz 51 0.597780 2 C dyz
71 0.559062 3 C pz 100 -0.553412 4 C pz
115 0.528045 4 C dyz 78 -0.499560 3 C dxz
Vector 209 Occ=0.000000D+00 E= 3.724809D+00
MO Center= 6.5D-01, -9.7D-02, -7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.308983 7 C dxz 194 1.199880 7 C dxz
171 -0.791827 6 C dxz 138 -0.777359 5 C dyz
115 0.726774 4 C dyz 109 -0.716430 4 C dyz
144 0.675913 5 C dyz 158 0.678161 6 C pz
165 0.664561 6 C dxz 86 -0.620054 3 C dyz
Vector 210 Occ=0.000000D+00 E= 3.740160D+00
MO Center= 8.1D-01, 3.6D-01, -9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.189891 2 C dxz 49 -0.986434 2 C dxz
142 -0.973698 5 C dxz 173 -0.943448 6 C dyz
167 0.849911 6 C dyz 136 0.844556 5 C dxz
129 0.837546 5 C pz 115 0.699495 4 C dyz
109 -0.649865 4 C dyz 84 -0.612026 3 C dxz
Vector 211 Occ=0.000000D+00 E= 3.746066D+00
MO Center= -2.7D-01, -1.8D-01, 4.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.729706 7 C s 97 8.139043 4 C s
126 -5.866892 5 C s 101 -5.802395 4 C s
155 5.767148 6 C s 68 -5.119343 3 C s
274 4.462288 13 H s 72 4.391840 3 C s
130 -4.412625 5 C s 159 4.214720 6 C s
Vector 212 Occ=0.000000D+00 E= 3.757784D+00
MO Center= 5.6D-01, 2.2D-01, -6.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.227596 2 C s 68 -3.636815 3 C s
97 3.438909 4 C s 184 -2.906567 7 C s
186 -2.401744 7 C py 264 -2.194989 12 H s
244 -1.944263 10 H s 72 1.920973 3 C s
10 -1.750023 1 O s 159 1.685536 6 C s
Vector 213 Occ=0.000000D+00 E= 3.761963D+00
MO Center= 4.5D-01, 4.4D-01, -5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.960078 6 C dxz 165 0.909327 6 C dxz
57 -0.901922 2 C dyz 84 -0.895321 3 C dxz
51 0.882219 2 C dyz 78 0.872340 3 C dxz
138 0.845234 5 C dyz 144 -0.842508 5 C dyz
80 0.647835 3 C dyz 86 -0.622942 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.807511D+00
MO Center= 4.6D-01, 4.8D-01, -6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.050906 5 C s 97 14.802964 4 C s
155 10.252082 6 C s 68 -8.716682 3 C s
184 -6.498569 7 C s 99 -6.281159 4 C py
127 6.179772 5 C px 39 5.726722 2 C s
157 4.550144 6 C py 69 -4.312248 3 C px
Vector 215 Occ=0.000000D+00 E= 3.863933D+00
MO Center= 5.8D-01, -9.2D-02, -7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.306540 6 C s 184 -6.139889 7 C s
185 -4.232109 7 C px 39 3.648680 2 C s
254 3.410111 11 H s 130 -3.224092 5 C s
156 -3.021208 6 C px 244 -2.945357 10 H s
114 -2.740591 4 C dyy 43 -2.457402 2 C s
Vector 216 Occ=0.000000D+00 E= 3.867821D+00
MO Center= 5.5D-01, 3.0D-01, -6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.743049 2 C dxz 202 -1.685800 7 C dyz
142 1.657569 5 C dxz 115 -1.458851 4 C dyz
86 1.450613 3 C dyz 173 1.447909 6 C dyz
71 -1.037078 3 C pz 129 -1.037448 5 C pz
100 0.991677 4 C pz 158 0.978967 6 C pz
Vector 217 Occ=0.000000D+00 E= 3.884034D+00
MO Center= 7.6D-01, 5.1D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.182562 3 C s 39 -5.243569 2 C s
97 -4.730683 4 C s 130 4.402544 5 C s
188 -4.090931 7 C s 122 -3.333664 5 C s
98 3.277873 4 C px 156 3.018159 6 C px
41 -2.930732 2 C py 143 -2.640912 5 C dyy
Vector 218 Occ=0.000000D+00 E= 3.898549D+00
MO Center= -1.6D-01, 6.3D-01, -6.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.272734 5 C dyz 113 -1.070798 4 C dxz
171 1.041397 6 C dxz 84 -0.956180 3 C dxz
200 0.891426 7 C dxz 138 -0.840399 5 C dyz
57 -0.715199 2 C dyz 107 0.703193 4 C dxz
239 0.679981 9 H pz 78 0.664627 3 C dxz
Vector 219 Occ=0.000000D+00 E= 3.913942D+00
MO Center= 2.6D-01, 5.2D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.440861 2 C s 68 -10.296329 3 C s
126 -8.749003 5 C s 97 8.518018 4 C s
155 8.551414 6 C s 184 -8.366080 7 C s
70 5.570133 3 C py 40 5.439423 2 C px
127 4.772960 5 C px 264 -4.422287 12 H s
Vector 220 Occ=0.000000D+00 E= 3.925128D+00
MO Center= 4.3D-01, 2.9D-01, -5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.161531 7 C s 39 4.925053 2 C s
186 -4.349205 7 C py 72 -4.142093 3 C s
132 3.771549 5 C py 160 3.752735 6 C px
54 -3.371048 2 C dxy 112 -3.202263 4 C dxy
102 -2.993211 4 C px 40 2.845919 2 C px
Vector 221 Occ=0.000000D+00 E= 3.968454D+00
MO Center= -1.5D+00, 7.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.685832 2 C dyz 239 0.989148 9 H pz
200 -0.911457 7 C dxz 51 -0.895121 2 C dyz
144 -0.781521 5 C dyz 84 0.764199 3 C dxz
171 -0.660370 6 C dxz 202 0.644809 7 C dyz
86 0.635801 3 C dyz 242 -0.574369 9 H pz
Vector 222 Occ=0.000000D+00 E= 4.026615D+00
MO Center= 6.0D-01, 3.4D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.514987 7 C s 39 16.911245 2 C s
68 -13.141557 3 C s 97 13.061756 4 C s
155 12.939367 6 C s 126 -11.965132 5 C s
112 8.457862 4 C dxy 186 -7.619900 7 C py
40 7.499466 2 C px 170 -6.966410 6 C dxy
Vector 223 Occ=0.000000D+00 E= 4.059462D+00
MO Center= 5.0D-01, 2.9D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.298333 7 C s 72 4.950168 3 C s
132 -4.317246 5 C py 159 -4.271251 6 C s
54 -3.824278 2 C dxy 102 3.429897 4 C px
141 -3.291591 5 C dxy 43 3.033569 2 C s
128 2.690271 5 C py 185 2.702148 7 C px
Vector 224 Occ=0.000000D+00 E= 4.097179D+00
MO Center= 1.2D+00, 1.3D+00, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.676162 10 H pz 269 0.615269 12 H pz
259 0.598625 11 H pz 252 -0.554655 10 H pz
80 -0.477054 3 C dyz 272 -0.470433 12 H pz
262 -0.450242 11 H pz 86 0.447872 3 C dyz
136 -0.427240 5 C dxz 109 -0.397769 4 C dyz
Vector 225 Occ=0.000000D+00 E= 4.138432D+00
MO Center= 9.5D-01, 1.2D+00, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.816552 10 H pz 252 -0.729033 10 H pz
269 -0.709809 12 H pz 142 -0.694969 5 C dxz
136 0.682602 5 C dxz 272 0.627062 12 H pz
86 0.612496 3 C dyz 80 -0.577220 3 C dyz
78 0.430133 3 C dxz 84 -0.408447 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.163372D+00
MO Center= 1.5D+00, 9.7D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.857489 11 H pz 115 0.809541 4 C dyz
262 -0.796243 11 H pz 109 -0.717444 4 C dyz
279 -0.640810 13 H pz 167 -0.577553 6 C dyz
173 0.579136 6 C dyz 282 0.570158 13 H pz
86 -0.395651 3 C dyz 113 0.366211 4 C dxz
Vector 227 Occ=0.000000D+00 E= 4.182009D+00
MO Center= -6.3D-01, 4.9D-01, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.474723 2 C s 68 6.542046 3 C s
130 6.149571 5 C s 155 -5.444903 6 C s
97 -4.973949 4 C s 126 4.779742 5 C s
39 -4.037519 2 C s 188 -3.675276 7 C s
101 -3.540965 4 C s 159 -3.144386 6 C s
Vector 228 Occ=0.000000D+00 E= 4.189631D+00
MO Center= 1.9D+00, -2.5D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.827079 13 H pz 282 -0.759019 13 H pz
142 -0.667443 5 C dxz 269 -0.648129 12 H pz
272 0.638533 12 H pz 173 -0.589950 6 C dyz
158 0.535951 6 C pz 129 -0.519603 5 C pz
167 0.505052 6 C dyz 136 0.479009 5 C dxz
Vector 229 Occ=0.000000D+00 E= 4.211891D+00
MO Center= 1.7D-01, 1.8D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.058054 2 C s 126 -11.587986 5 C s
68 -10.657680 3 C s 155 10.360566 6 C s
184 -9.301965 7 C s 97 9.185270 4 C s
159 -5.277496 6 C s 70 4.496613 3 C py
40 4.185504 2 C px 43 4.139409 2 C s
Vector 230 Occ=0.000000D+00 E= 4.250021D+00
MO Center= 3.1D-01, 7.8D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.928071 4 C s 184 -5.171052 7 C s
254 5.068397 11 H s 68 -5.021866 3 C s
93 -4.178174 4 C s 112 -3.903741 4 C dxy
114 -3.845326 4 C dyy 39 3.576741 2 C s
43 3.478435 2 C s 101 -3.131935 4 C s
Vector 231 Occ=0.000000D+00 E= 4.266300D+00
MO Center= 7.1D-01, 4.5D-01, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.675914 4 C s 126 -3.665654 5 C s
264 -3.629226 12 H s 140 3.353005 5 C dxx
254 2.871845 11 H s 114 -2.742294 4 C dyy
244 2.750199 10 H s 274 -2.605815 13 H s
122 2.513337 5 C s 83 2.243927 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.286732D+00
MO Center= 6.5D-01, 4.9D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.866836 6 C s 126 8.635443 5 C s
184 7.480772 7 C s 39 -5.426758 2 C s
97 -5.218680 4 C s 274 -5.195465 13 H s
188 4.970597 7 C s 140 -4.577526 5 C dxx
264 4.421090 12 H s 151 4.398428 6 C s
Vector 233 Occ=0.000000D+00 E= 4.325979D+00
MO Center= 3.4D-01, 1.8D-01, -4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.267106 4 C s 68 4.868530 3 C s
184 3.896222 7 C s 170 3.720489 6 C dxy
159 -3.462815 6 C s 101 3.057480 4 C s
126 2.934909 5 C s 39 -2.864476 2 C s
155 -2.853970 6 C s 199 2.570558 7 C dxy
Vector 234 Occ=0.000000D+00 E= 4.373895D+00
MO Center= 9.0D-01, 7.1D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.078340 4 C s 68 -7.109846 3 C s
43 5.288172 2 C s 101 -5.105804 4 C s
64 4.172558 3 C s 93 -4.026621 4 C s
126 -4.034297 5 C s 155 3.977389 6 C s
184 -3.937737 7 C s 82 3.462158 3 C dxx
Vector 235 Occ=0.000000D+00 E= 4.406948D+00
MO Center= -2.3D-01, 6.3D-01, 2.6D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.323736 3 C s 126 7.779319 5 C s
39 -5.661492 2 C s 155 -5.538943 6 C s
97 -5.121298 4 C s 130 -3.556672 5 C s
93 3.098277 4 C s 41 -3.022456 2 C py
122 -2.802657 5 C s 70 -2.461748 3 C py
Vector 236 Occ=0.000000D+00 E= 4.426652D+00
MO Center= 1.6D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.330326 4 C s 128 -4.586252 5 C py
126 -4.269563 5 C s 72 -4.052623 3 C s
99 -4.055292 4 C py 143 3.011877 5 C dyy
93 -2.708198 4 C s 111 -2.711033 4 C dxx
102 -2.603471 4 C px 132 2.541341 5 C py
Vector 237 Occ=0.000000D+00 E= 4.433548D+00
MO Center= -8.0D-01, 1.1D+00, 5.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.576550 3 C s 101 -4.481408 4 C s
39 -3.422901 2 C s 40 -3.308853 2 C px
69 2.947073 3 C px 10 -2.709830 1 O s
43 2.547537 2 C s 98 2.541580 4 C px
170 -2.482159 6 C dxy 184 2.259262 7 C s
Vector 238 Occ=0.000000D+00 E= 4.508861D+00
MO Center= 4.7D-01, 4.2D-01, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.480021 2 C s 159 -7.308563 6 C s
155 5.980085 6 C s 188 -5.703094 7 C s
39 -5.355379 2 C s 126 -4.999769 5 C s
130 5.002578 5 C s 128 4.474410 5 C py
41 -4.450149 2 C py 69 -4.377890 3 C px
Vector 239 Occ=0.000000D+00 E= 4.535420D+00
MO Center= 7.6D-01, 7.2D-02, -8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.536263 3 C s 41 -4.623054 2 C py
130 -4.636233 5 C s 128 4.411246 5 C py
274 4.227753 13 H s 83 4.161300 3 C dxy
185 4.131279 7 C px 98 -4.075485 4 C px
69 -3.771712 3 C px 73 3.788668 3 C px
Vector 240 Occ=0.000000D+00 E= 4.580526D+00
MO Center= 4.7D-01, 7.7D-02, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.044087 11 H s 112 -5.218017 4 C dxy
114 -5.153855 4 C dyy 264 -4.286307 12 H s
140 4.181815 5 C dxx 244 -4.024890 10 H s
184 -3.984908 7 C s 83 -3.817544 3 C dxy
85 3.299941 3 C dyy 159 -3.121084 6 C s
Vector 241 Occ=0.000000D+00 E= 4.730320D+00
MO Center= 3.2D-01, 2.4D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.534746 7 C s 39 7.465731 2 C s
56 -7.091280 2 C dyy 93 -6.192650 4 C s
122 6.221830 5 C s 199 -6.036976 7 C dxy
64 5.845394 3 C s 151 -5.563092 6 C s
126 -5.482933 5 C s 68 -5.418791 3 C s
Vector 242 Occ=0.000000D+00 E= 4.839267D+00
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.893064 4 C s 126 2.656923 5 C s
244 2.601451 10 H s 159 2.475892 6 C s
264 -2.363918 12 H s 83 2.152260 3 C dxy
188 -2.161295 7 C s 68 -2.038061 3 C s
160 -2.005351 6 C px 189 -1.924942 7 C px
Vector 243 Occ=0.000000D+00 E= 4.881897D+00
MO Center= 4.1D-01, 7.9D-01, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.641548 3 C s 188 -4.730055 7 C s
155 -4.471075 6 C s 43 4.334843 2 C s
130 4.109979 5 C s 170 3.694278 6 C dxy
83 -3.310958 3 C dxy 40 -2.493030 2 C px
101 -2.479203 4 C s 274 2.223313 13 H s
Vector 244 Occ=0.000000D+00 E= 5.068987D+00
MO Center= 9.2D-01, -1.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.961416 6 C dxy 39 -2.195780 2 C s
274 1.993687 13 H s 264 -1.955620 12 H s
35 1.743064 2 C s 199 1.734913 7 C dxy
130 -1.691214 5 C s 254 -1.684136 11 H s
101 -1.625538 4 C s 85 -1.561532 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.187600D+00
MO Center= -2.1D+00, 9.2D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517151 1 O pz 5 -1.221444 1 O pz
13 -1.071337 1 O pz 46 -0.771185 2 C pz
17 0.548321 1 O pz 212 0.387020 8 O pz
75 0.374016 3 C pz 191 0.339369 7 C pz
208 -0.326092 8 O pz 42 0.304515 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.231091D+00
MO Center= 4.9D-01, 5.6D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.587993 2 C s 159 -4.992439 6 C s
189 2.071148 7 C px 37 -1.926868 2 C py
54 -1.841896 2 C dxy 66 -1.632349 3 C py
190 -1.401261 7 C py 131 -1.353907 5 C px
199 1.296459 7 C dxy 95 -1.242775 4 C py
Vector 247 Occ=0.000000D+00 E= 5.256393D+00
MO Center= 9.8D-01, 9.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.154580 5 C s 73 -1.671446 3 C px
161 -1.651546 6 C py 131 -1.468926 5 C px
65 1.453781 3 C px 83 -1.403672 3 C dxy
94 1.383829 4 C px 74 1.281788 3 C py
112 -1.285711 4 C dxy 64 1.201686 3 C s
Vector 248 Occ=0.000000D+00 E= 5.314618D+00
MO Center= -8.5D-01, -1.9D+00, 5.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.541929 8 O pz 191 -1.344218 7 C pz
208 -1.231594 8 O pz 46 1.082092 2 C pz
216 -1.059690 8 O pz 220 0.708305 8 O pz
162 0.690233 6 C pz 75 -0.549554 3 C pz
9 -0.430544 1 O pz 187 0.414355 7 C pz
Vector 249 Occ=0.000000D+00 E= 5.363775D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.146159 2 C s 114 -3.853426 4 C dyy
159 -3.647790 6 C s 140 3.318530 5 C dxx
254 2.939070 11 H s 83 -2.601660 3 C dxy
85 2.494302 3 C dyy 170 2.501189 6 C dxy
264 -2.324065 12 H s 93 -2.250081 4 C s
Vector 250 Occ=0.000000D+00 E= 5.383463D+00
MO Center= 1.2D+00, 1.2D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.021071 5 C dxx 112 3.817542 4 C dxy
264 3.262737 12 H s 254 -2.952889 11 H s
172 2.848290 6 C dyy 43 2.512642 2 C s
159 -2.446682 6 C s 122 -2.135520 5 C s
141 -2.056461 5 C dxy 114 2.039314 4 C dyy
Vector 251 Occ=0.000000D+00 E= 5.641320D+00
MO Center= -5.0D-01, -1.5D+00, 2.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.870891 7 C s 43 4.086579 2 C s
185 -3.922412 7 C px 189 3.732888 7 C px
159 -3.669289 6 C s 41 3.582535 2 C py
160 3.478766 6 C px 72 -3.385838 3 C s
156 -3.287989 6 C px 155 2.369082 6 C s
Vector 252 Occ=0.000000D+00 E= 5.904674D+00
MO Center= -1.9D+00, 3.1D-01, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.914631 7 C s 186 3.122730 7 C py
40 -2.983415 2 C px 155 -2.760084 6 C s
68 2.688352 3 C s 188 -2.651282 7 C s
39 -2.461730 2 C s 83 -2.390625 3 C dxy
43 2.340420 2 C s 69 2.108082 3 C px
Vector 253 Occ=0.000000D+00 E= 6.271082D+00
MO Center= -1.9D+00, 1.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.106442 3 C dxy 72 2.030518 3 C s
188 -1.968741 7 C s 56 -1.862544 2 C dyy
68 -1.859244 3 C s 159 1.827292 6 C s
101 -1.620815 4 C s 7 -1.438792 1 O px
97 1.393491 4 C s 8 1.367870 1 O py
Vector 254 Occ=0.000000D+00 E= 6.535207D+00
MO Center= -7.7D-01, -1.5D+00, 5.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.618238 3 C s 199 -4.518515 7 C dxy
39 4.275701 2 C s 101 4.015318 4 C s
155 3.901259 6 C s 43 -3.714315 2 C s
184 -3.340792 7 C s 40 3.306199 2 C px
170 -2.991144 6 C dxy 126 -2.850779 5 C s
Vector 255 Occ=0.000000D+00 E= 7.037682D+00
MO Center= -1.4D+00, -1.1D+00, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.323049 8 O dxz 22 1.268380 1 O dyz
28 -0.752335 1 O dyz 225 -0.677207 8 O dyz
229 -0.675272 8 O dxz 231 0.341290 8 O dyz
200 0.298688 7 C dxz 242 0.178401 9 H pz
171 0.163072 6 C dxz 13 -0.136516 1 O pz
Vector 256 Occ=0.000000D+00 E= 7.069539D+00
MO Center= -1.6D+00, -7.0D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.475826 1 O dyz 223 -0.976610 8 O dxz
28 -0.911663 1 O dyz 225 0.758776 8 O dyz
57 0.562602 2 C dyz 229 0.519540 8 O dxz
20 0.410009 1 O dxz 231 -0.409967 8 O dyz
200 -0.395398 7 C dxz 84 0.302299 3 C dxz
Vector 257 Occ=0.000000D+00 E= 7.094248D+00
MO Center= -2.1D+00, 5.1D-02, 1.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.852086 1 O dxz 26 -1.186232 1 O dxz
55 -0.567708 2 C dxz 223 0.460211 8 O dxz
22 -0.376240 1 O dyz 225 0.314447 8 O dyz
229 -0.255739 8 O dxz 28 0.249439 1 O dyz
13 -0.241660 1 O pz 86 -0.234926 3 C dyz
Vector 258 Occ=0.000000D+00 E= 7.143562D+00
MO Center= -7.6D-01, -2.1D+00, 4.9D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.338725 7 C dxy 170 1.883367 6 C dxy
130 1.461548 5 C s 56 1.437296 2 C dyy
68 -1.193076 3 C s 126 -1.170354 5 C s
83 -1.145276 3 C dxy 198 -1.083709 7 C dxx
112 -1.035235 4 C dxy 226 0.947783 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.295784D+00
MO Center= -8.7D-01, -1.9D+00, 5.9D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.690500 8 O dyz 231 -1.222286 8 O dyz
223 0.935022 8 O dxz 202 -0.851125 7 C dyz
229 -0.675064 8 O dxz 55 0.550560 2 C dxz
20 -0.539279 1 O dxz 200 -0.495485 7 C dxz
216 -0.476442 8 O pz 26 0.432284 1 O dxz
Vector 260 Occ=0.000000D+00 E= 7.398438D+00
MO Center= -1.9D+00, -2.6D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.179647 1 O s 184 -1.735207 7 C s
54 1.643431 2 C dxy 12 1.585643 1 O py
188 1.495280 7 C s 234 -1.368524 9 H s
19 -1.348151 1 O dxy 39 -1.331276 2 C s
101 -1.303281 4 C s 25 1.194160 1 O dxy
Vector 261 Occ=0.000000D+00 E= 7.507865D+00
MO Center= -1.8D+00, -3.9D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.601404 1 O s 40 2.155824 2 C px
35 -2.052495 2 C s 68 -1.953971 3 C s
11 1.804828 1 O px 53 -1.784333 2 C dxx
244 -1.557149 10 H s 130 1.501514 5 C s
85 1.435030 3 C dyy 64 1.395289 3 C s
Vector 262 Occ=0.000000D+00 E= 7.571273D+00
MO Center= -1.2D+00, -1.3D+00, 9.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.561676 6 C s 54 2.493018 2 C dxy
201 1.560998 7 C dyy 43 -1.373815 2 C s
101 -1.319248 4 C s 155 -1.220799 6 C s
198 -1.215257 7 C dxx 39 1.135700 2 C s
25 1.129301 1 O dxy 19 -1.111960 1 O dxy
Vector 263 Occ=0.000000D+00 E= 7.634947D+00
MO Center= -1.7D+00, -6.3D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.670805 8 O s 184 3.814650 7 C s
155 -3.427206 6 C s 39 -3.236003 2 C s
10 -3.106958 1 O s 186 3.103798 7 C py
43 -2.475160 2 C s 101 2.430086 4 C s
126 2.155657 5 C s 234 2.045824 9 H s
Vector 264 Occ=0.000000D+00 E= 7.721533D+00
MO Center= -1.6D+00, -8.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.844493 8 O s 68 6.110922 3 C s
155 -5.723576 6 C s 39 -5.596365 2 C s
184 4.866834 7 C s 40 -4.583732 2 C px
186 4.309736 7 C py 130 -3.996966 5 C s
10 -3.871566 1 O s 188 3.715961 7 C s
Vector 265 Occ=0.000000D+00 E= 8.777762D+00
MO Center= 8.6D-01, 7.4D-01, -9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.825087 4 C s 64 3.605292 3 C s
122 3.537659 5 C s 39 2.831462 2 C s
97 2.735536 4 C s 151 2.480908 6 C s
126 2.239179 5 C s 155 2.075268 6 C s
101 1.971110 4 C s 35 1.853374 2 C s
Vector 266 Occ=0.000000D+00 E= 8.883144D+00
MO Center= 4.7D-01, 3.6D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.945019 3 C s 39 3.863165 2 C s
151 -3.477742 6 C s 122 -3.295563 5 C s
35 3.231267 2 C s 126 -2.848257 5 C s
68 2.103065 3 C s 155 -1.914786 6 C s
81 -1.706282 3 C dzz 76 -1.691929 3 C dxx
Vector 267 Occ=0.000000D+00 E= 8.932122D+00
MO Center= 2.8D-01, -2.0D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.661151 7 C s 93 -3.221375 4 C s
39 3.068821 2 C s 184 2.870382 7 C s
151 2.801546 6 C s 35 2.680839 2 C s
155 2.587492 6 C s 101 2.385634 4 C s
188 2.305677 7 C s 195 -2.087886 7 C dyy
Vector 268 Occ=0.000000D+00 E= 9.090095D+00
MO Center= 5.7D-01, 1.5D-01, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.075037 7 C s 188 -5.455153 7 C s
97 5.143424 4 C s 101 -4.582680 4 C s
39 -3.643513 2 C s 180 3.459364 7 C s
93 3.276034 4 C s 43 3.195522 2 C s
155 -3.110664 6 C s 130 3.026108 5 C s
Vector 269 Occ=0.000000D+00 E= 9.134024D+00
MO Center= 4.9D-01, 3.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.157051 6 C s 43 -6.019857 2 C s
68 -5.927762 3 C s 39 5.667855 2 C s
130 -5.687573 5 C s 155 -4.766574 6 C s
126 4.460358 5 C s 72 3.679447 3 C s
64 -2.875225 3 C s 45 2.839389 2 C py
Vector 270 Occ=0.000000D+00 E= 9.231448D+00
MO Center= 6.8D-01, 3.3D-01, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.850799 4 C s 126 -6.818443 5 C s
68 -6.764813 3 C s 184 -6.727416 7 C s
155 6.455175 6 C s 39 6.359932 2 C s
130 3.094983 5 C s 101 -2.857923 4 C s
188 -2.778686 7 C s 43 2.606645 2 C s
Vector 271 Occ=0.000000D+00 E= 1.791320D+01
MO Center= -1.9D+00, -3.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.813995 1 O s 10 5.399758 1 O s
43 3.878121 2 C s 209 3.682635 8 O s
159 -3.043235 6 C s 213 3.050648 8 O s
18 -2.917771 1 O dxx 23 -2.926320 1 O dzz
21 -2.908089 1 O dyy 14 -2.803830 1 O s
Vector 272 Occ=0.000000D+00 E= 1.808514D+01
MO Center= -1.1D+00, -1.6D+00, 7.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.600894 8 O s 209 6.487172 8 O s
39 -4.927243 2 C s 10 -4.446054 1 O s
184 4.292182 7 C s 155 -3.995798 6 C s
68 3.673322 3 C s 6 -3.445916 1 O s
186 3.414923 7 C py 126 3.078739 5 C s
Vector 273 Occ=0.000000D+00 E= 3.478986D+01
MO Center= 7.7D-01, 3.5D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.161867 2 C s 151 2.987576 6 C s
155 2.970417 6 C s 93 2.924961 4 C s
64 2.681608 3 C s 122 2.682689 5 C s
97 2.659774 4 C s 68 2.533447 3 C s
126 2.528238 5 C s 184 2.376622 7 C s
Vector 274 Occ=0.000000D+00 E= 3.594813D+01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.577838 4 C s 155 -5.077093 6 C s
151 -4.216755 6 C s 93 3.823328 4 C s
101 -3.730518 4 C s 188 -3.441090 7 C s
147 3.128203 6 C s 89 -2.950363 4 C s
159 2.814288 6 C s 64 2.235013 3 C s
Vector 275 Occ=0.000000D+00 E= 3.599935D+01
MO Center= 2.1D-01, 7.8D-01, -3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.499911 6 C s 68 6.136567 3 C s
184 -5.593177 7 C s 155 4.543621 6 C s
64 4.367912 3 C s 72 -4.088307 3 C s
101 4.061702 4 C s 60 -3.447223 3 C s
126 -3.340851 5 C s 97 -3.313346 4 C s
Vector 276 Occ=0.000000D+00 E= 3.603568D+01
MO Center= 1.1D+00, -2.5D-01, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.347371 5 C s 43 5.843089 2 C s
130 5.624451 5 C s 184 5.460288 7 C s
122 -4.393929 5 C s 188 -4.161644 7 C s
180 3.665393 7 C s 118 3.444350 5 C s
39 -3.093819 2 C s 176 -2.913079 7 C s
Vector 277 Occ=0.000000D+00 E= 3.613824D+01
MO Center= -1.1D-01, 2.8D-01, -9.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.971892 2 C s 130 -6.047938 5 C s
188 5.409298 7 C s 43 -5.353408 2 C s
35 4.419677 2 C s 31 -3.603753 2 C s
155 -3.302440 6 C s 101 3.087216 4 C s
53 -2.868803 2 C dxx 97 -2.855636 4 C s
Vector 278 Occ=0.000000D+00 E= 3.666191D+01
MO Center= 2.5D-01, 2.5D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.167022 2 C s 184 -4.904958 7 C s
68 -4.303187 3 C s 64 -3.172621 3 C s
35 3.132309 2 C s 155 2.936974 6 C s
180 -2.823929 7 C s 151 2.775400 6 C s
97 2.734243 4 C s 122 -2.729557 5 C s
Vector 279 Occ=0.000000D+00 E= 6.725281D+01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.475709 8 O s 209 3.864760 8 O s
6 3.593339 1 O s 10 3.522964 1 O s
205 -3.252840 8 O s 43 3.203592 2 C s
2 -2.863567 1 O s 159 -2.627688 6 C s
14 -2.307434 1 O s 188 2.154335 7 C s
Vector 280 Occ=0.000000D+00 E= 6.813072D+01
MO Center= -1.6D+00, -7.9D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.279584 8 O s 10 6.239649 1 O s
39 5.604167 2 C s 184 -4.345890 7 C s
43 4.079214 2 C s 68 -4.074530 3 C s
155 4.073364 6 C s 6 3.857060 1 O s
186 -3.384900 7 C py 40 3.350559 2 C px
center of mass
--------------
x = -0.06307000 y = -0.07759338 z = -0.03084838
moments of inertia (a.u.)
------------------
603.022121687668 -101.010051361026 63.744109764104
-101.010051361026 728.649310044326 9.407396044562
63.744109764104 9.407396044562 1320.430860274314
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.305132 0.283258 0.283258 -0.261384
1 0 1 0 2.098824 1.026799 1.026799 0.045225
1 0 0 1 0.007886 1.031650 1.031650 -2.055414
2 2 0 0 -42.726629 -222.149237 -222.149237 401.571844
2 1 1 0 -7.551194 -26.924166 -26.924166 46.297139
2 1 0 1 0.240624 17.811975 17.811975 -35.383326
2 0 2 0 -48.027003 -188.375741 -188.375741 328.724479
2 0 1 1 0.595720 2.477849 2.477849 -4.359978
2 0 0 2 -39.976862 -21.585296 -21.585296 3.193730
Saving state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_66801/dft-b3lyp-C6H5O2-66801.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1505.0 date: Tue Dec 13 12:42:51 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11888E-06
Largest S eigenvalue : 6.80341E-06
Time after variat. SCF: 377.2
Time prior to 1st pass: 377.2
Resetting Diis
Total DFT energy = -382.252747595362
One electron energy = -1198.657519735685
Coulomb energy = 531.011680588277
Exchange-Corr. energy = -51.870976381233
Nuclear repulsion energy = 337.264067933280
Numeric. integr. density = 57.999999847484
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.160954 0.460416 0.330180 0.004038 -0.001173 -0.000342
2 C -1.549718 0.523991 0.099571 0.000000 0.000000 0.000000
3 C -0.271209 2.795395 -0.014811 0.000000 0.000000 0.000000
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 1541.4 date: Tue Dec 13 12:43:28 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11956E-06
Largest S eigenvalue : 6.75280E-06
Time after variat. SCF: 387.6
Time prior to 1st pass: 387.6
Resetting Diis
Total DFT energy = -382.252748068295
One electron energy = -1198.084989376373
Coulomb energy = 530.723949367459
Exchange-Corr. energy = -51.868159524680
Nuclear repulsion energy = 336.976451465300
Numeric. integr. density = 57.999993146232
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.180954 0.460416 0.330180 -0.003909 0.001153 0.000315
2 C -1.549718 0.523991 0.099571 0.000000 0.000000 0.000000
3 C -0.271209 2.795395 -0.014811 0.000000 0.000000 0.000000
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 1576.3 date: Tue Dec 13 12:44:03 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12005E-06
Largest S eigenvalue : 6.77892E-06
Time after variat. SCF: 398.0
Time prior to 1st pass: 398.0
Resetting Diis
Total DFT energy = -382.252739349306
One electron energy = -1198.381584303040
Coulomb energy = 530.873138652710
Exchange-Corr. energy = -51.872103119603
Nuclear repulsion energy = 337.127809420626
Numeric. integr. density = 57.999994322987
Total iterative time = 9.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.470416 0.330180 -0.001191 0.005782 0.000093
2 C -1.549718 0.523991 0.099571 0.000000 0.000000 0.000000
3 C -0.271209 2.795395 -0.014811 0.000000 0.000000 0.000000
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 1630.8 date: Tue Dec 13 12:44:57 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11841E-06
Largest S eigenvalue : 6.77723E-06
Time after variat. SCF: 413.2
Time prior to 1st pass: 413.2
Resetting Diis
Total DFT energy = -382.252740178186
One electron energy = -1198.359769065511
Coulomb energy = 530.862004287560
Exchange-Corr. energy = -51.867050390329
Nuclear repulsion energy = 337.112074990093
Numeric. integr. density = 57.999999997337
Total iterative time = 9.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.450416 0.330180 0.001128 -0.005643 -0.000103
2 C -1.549718 0.523991 0.099571 0.000000 0.000000 0.000000
3 C -0.271209 2.795395 -0.014811 0.000000 0.000000 0.000000
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 1691.0 date: Tue Dec 13 12:45:57 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11927E-06
Largest S eigenvalue : 6.77706E-06
Time after variat. SCF: 428.4
Time prior to 1st pass: 428.4
Resetting Diis
Total DFT energy = -382.252767098123
One electron energy = -1198.345164001290
Coulomb energy = 530.854825201225
Exchange-Corr. energy = -51.869439575360
Nuclear repulsion energy = 337.107011277303
Numeric. integr. density = 57.999996867548
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.340180 -0.000340 0.000074 0.000249
2 C -1.549718 0.523991 0.099571 0.000000 0.000000 0.000000
3 C -0.271209 2.795395 -0.014811 0.000000 0.000000 0.000000
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 1727.8 date: Tue Dec 13 12:46:34 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11923E-06
Largest S eigenvalue : 6.78124E-06
Time after variat. SCF: 438.8
Time prior to 1st pass: 438.8
Resetting Diis
Total DFT energy = -382.252767007601
One electron energy = -1198.395519957337
Coulomb energy = 530.880123646182
Exchange-Corr. energy = -51.869689144857
Nuclear repulsion energy = 337.132318448411
Numeric. integr. density = 57.999997560040
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.320180 0.000332 -0.000131 -0.000263
2 C -1.549718 0.523991 0.099571 0.000000 0.000000 0.000000
3 C -0.271209 2.795395 -0.014811 0.000000 0.000000 0.000000
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 1775.9 date: Tue Dec 13 12:47:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12014E-06
Largest S eigenvalue : 6.62214E-06
Time after variat. SCF: 449.2
Time prior to 1st pass: 449.2
Resetting Diis
Total DFT energy = -382.252738000938
One electron energy = -1198.417894557878
Coulomb energy = 530.892910727540
Exchange-Corr. energy = -51.869767090604
Nuclear repulsion energy = 337.142012920004
Numeric. integr. density = 57.999999214866
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.002359 0.000089 0.000171
2 C -1.539718 0.523991 0.099571 0.006002 0.000544 -0.000415
3 C -0.271209 2.795395 -0.014811 0.000000 0.000000 0.000000
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 1832.0 date: Tue Dec 13 12:48:19 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11851E-06
Largest S eigenvalue : 6.93639E-06
Time after variat. SCF: 464.1
Time prior to 1st pass: 464.1
Resetting Diis
Total DFT energy = -382.252738329501
One electron energy = -1198.324429306730
Coulomb energy = 530.842687853000
Exchange-Corr. energy = -51.869400624458
Nuclear repulsion energy = 337.098403748687
Numeric. integr. density = 57.999995066963
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.002462 -0.000112 -0.000197
2 C -1.559718 0.523991 0.099571 -0.006060 -0.000505 0.000447
3 C -0.271209 2.795395 -0.014811 0.000000 0.000000 0.000000
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 1887.3 date: Tue Dec 13 12:49:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11657E-06
Largest S eigenvalue : 6.72464E-06
Time after variat. SCF: 479.0
Time prior to 1st pass: 479.0
Resetting Diis
Total DFT energy = -382.252735012657
One electron energy = -1198.339757014547
Coulomb energy = 530.851886207701
Exchange-Corr. energy = -51.869896223484
Nuclear repulsion energy = 337.105032017674
Numeric. integr. density = 57.999997633532
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000388 -0.001016 0.000027
2 C -1.549718 0.533991 0.099571 0.000580 0.006703 -0.000042
3 C -0.271209 2.795395 -0.014811 0.000000 0.000000 0.000000
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 1938.4 date: Tue Dec 13 12:50:05 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12174E-06
Largest S eigenvalue : 6.82455E-06
Time after variat. SCF: 494.0
Time prior to 1st pass: 494.0
Resetting Diis
Total DFT energy = -382.252734752032
One electron energy = -1198.402342740586
Coulomb energy = 530.883701857708
Exchange-Corr. energy = -51.869278220834
Nuclear repulsion energy = 337.135184351681
Numeric. integr. density = 57.999996729550
Total iterative time = 8.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000392 0.000992 -0.000043
2 C -1.549718 0.513991 0.099571 -0.000458 -0.006661 0.000058
3 C -0.271209 2.795395 -0.014811 0.000000 0.000000 0.000000
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 1991.3 date: Tue Dec 13 12:50:58 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12129E-06
Largest S eigenvalue : 6.81741E-06
Time after variat. SCF: 508.9
Time prior to 1st pass: 508.9
Resetting Diis
Total DFT energy = -382.252762339863
One electron energy = -1198.365545945388
Coulomb energy = 530.864674544073
Exchange-Corr. energy = -51.869527197117
Nuclear repulsion energy = 337.117636258570
Numeric. integr. density = 57.999997051928
Total iterative time = 6.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000189 -0.000022 -0.000339
2 C -1.549718 0.523991 0.109571 -0.000414 -0.000036 0.001190
3 C -0.271209 2.795395 -0.014811 0.000000 0.000000 0.000000
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 2041.1 date: Tue Dec 13 12:51:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12229E-06
Largest S eigenvalue : 6.79221E-06
Time after variat. SCF: 522.2
Time prior to 1st pass: 522.2
Resetting Diis
Total DFT energy = -382.252762571594
One electron energy = -1198.373949484436
Coulomb energy = 530.869262354325
Exchange-Corr. energy = -51.869539675402
Nuclear repulsion energy = 337.121464233919
Numeric. integr. density = 57.999997414419
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000182 -0.000004 0.000324
2 C -1.549718 0.523991 0.089571 0.000444 0.000063 -0.001162
3 C -0.271209 2.795395 -0.014811 0.000000 0.000000 0.000000
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 2105.6 date: Tue Dec 13 12:52:52 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11071E-06
Largest S eigenvalue : 6.84332E-06
Time after variat. SCF: 537.2
Time prior to 1st pass: 537.2
Resetting Diis
Total DFT energy = -382.252735382637
One electron energy = -1198.412490836182
Coulomb energy = 530.889099993555
Exchange-Corr. energy = -51.869823009492
Nuclear repulsion energy = 337.140478469482
Numeric. integr. density = 57.999997920646
Total iterative time = 9.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000401 -0.000419 0.000031
2 C -1.549718 0.523991 0.099571 -0.001715 -0.000507 0.000123
3 C -0.261209 2.795395 -0.014811 0.006692 -0.000058 -0.000464
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 2164.8 date: Tue Dec 13 12:53:51 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12781E-06
Largest S eigenvalue : 6.71227E-06
Time after variat. SCF: 554.1
Time prior to 1st pass: 554.1
Resetting Diis
Total DFT energy = -382.252734562140
One electron energy = -1198.329698529803
Coulomb energy = 530.846480853371
Exchange-Corr. energy = -51.869345098194
Nuclear repulsion energy = 337.099828212486
Numeric. integr. density = 57.999996458954
Total iterative time = 9.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000414 0.000400 -0.000048
2 C -1.549718 0.523991 0.099571 0.001755 0.000556 -0.000100
3 C -0.281209 2.795395 -0.014811 -0.006654 0.000062 0.000530
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 2233.4 date: Tue Dec 13 12:55:00 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13100E-06
Largest S eigenvalue : 6.89062E-06
Time after variat. SCF: 571.1
Time prior to 1st pass: 571.1
Resetting Diis
Total DFT energy = -382.252734112107
One electron energy = -1198.192757574308
Coulomb energy = 530.778597266606
Exchange-Corr. energy = -51.868664735524
Nuclear repulsion energy = 337.030090931119
Numeric. integr. density = 57.999998353576
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000007 0.000007 -0.000008
2 C -1.549718 0.523991 0.099571 -0.001206 -0.002968 0.000122
3 C -0.271209 2.805395 -0.014811 -0.000150 0.006827 0.000042
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 2287.8 date: Tue Dec 13 12:55:54 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10780E-06
Largest S eigenvalue : 6.66374E-06
Time after variat. SCF: 586.4
Time prior to 1st pass: 586.4
Resetting Diis
Total DFT energy = -382.252734205048
One electron energy = -1198.549053719779
Coulomb energy = 530.956748893977
Exchange-Corr. energy = -51.870492974555
Nuclear repulsion energy = 337.210063595309
Numeric. integr. density = 57.999995942395
Total iterative time = 8.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000001 -0.000031 -0.000008
2 C -1.549718 0.523991 0.099571 0.001298 0.003067 -0.000103
3 C -0.271209 2.785395 -0.014811 -0.000026 -0.006846 0.000042
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 2341.9 date: Tue Dec 13 12:56:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12610E-06
Largest S eigenvalue : 6.78671E-06
Time after variat. SCF: 601.8
Time prior to 1st pass: 601.8
Resetting Diis
Total DFT energy = -382.252762562716
One electron energy = -1198.366983199821
Coulomb energy = 530.865900445067
Exchange-Corr. energy = -51.869589175762
Nuclear repulsion energy = 337.117909367800
Numeric. integr. density = 57.999997155633
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000047 0.000027 0.000028
2 C -1.549718 0.523991 0.099571 0.000140 0.000052 -0.000481
3 C -0.271209 2.795395 -0.004811 -0.000555 -0.000010 0.001117
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 2384.9 date: Tue Dec 13 12:57:31 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12323E-06
Largest S eigenvalue : 6.79642E-06
Time after variat. SCF: 613.9
Time prior to 1st pass: 613.9
Resetting Diis
Total DFT energy = -382.252763350578
One electron energy = -1198.373371449130
Coulomb energy = 530.868743410941
Exchange-Corr. energy = -51.869498261165
Nuclear repulsion energy = 337.121362948776
Numeric. integr. density = 57.999997283819
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000047 -0.000052 -0.000042
2 C -1.549718 0.523991 0.099571 -0.000104 -0.000041 0.000504
3 C -0.271209 2.795395 -0.024811 0.000494 0.000017 -0.001041
4 C 2.372044 2.904612 -0.247829 0.000000 0.000000 0.000000
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 2427.4 date: Tue Dec 13 12:58:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12008E-06
Largest S eigenvalue : 6.76844E-06
Time after variat. SCF: 626.0
Time prior to 1st pass: 626.0
Resetting Diis
Total DFT energy = -382.252736872088
One electron energy = -1198.264752518902
Coulomb energy = 530.813219206060
Exchange-Corr. energy = -51.869050365082
Nuclear repulsion energy = 337.067846805836
Numeric. integr. density = 57.999999101956
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000065 0.000031 0.000004
2 C -1.549718 0.523991 0.099571 -0.000145 -0.000668 0.000033
3 C -0.271209 2.795395 -0.014811 -0.003012 0.000150 0.000259
4 C 2.382044 2.904612 -0.247829 0.006261 0.000303 -0.000509
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 2475.4 date: Tue Dec 13 12:59:02 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11848E-06
Largest S eigenvalue : 6.78641E-06
Time after variat. SCF: 641.6
Time prior to 1st pass: 641.6
Resetting Diis
Total DFT energy = -382.252736774840
One electron energy = -1198.477366016951
Coulomb energy = 530.922330944293
Exchange-Corr. energy = -51.870114129969
Nuclear repulsion energy = 337.172412427786
Numeric. integr. density = 57.999995004481
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000071 -0.000055 -0.000020
2 C -1.549718 0.523991 0.099571 0.000184 0.000699 -0.000010
3 C -0.271209 2.795395 -0.014811 0.003058 -0.000147 -0.000196
4 C 2.362044 2.904612 -0.247829 -0.006346 -0.000343 0.000452
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 2528.7 date: Tue Dec 13 12:59:55 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12314E-06
Largest S eigenvalue : 6.73854E-06
Time after variat. SCF: 657.2
Time prior to 1st pass: 657.2
Resetting Diis
Total DFT energy = -382.252733748253
One electron energy = -1198.202266511713
Coulomb energy = 530.780996171250
Exchange-Corr. energy = -51.868389525138
Nuclear repulsion energy = 337.036926117348
Numeric. integr. density = 57.999998734539
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000020 -0.000056 -0.000009
2 C -1.549718 0.523991 0.099571 -0.000315 0.000170 0.000041
3 C -0.271209 2.795395 -0.014811 -0.000348 -0.001080 0.000066
4 C 2.372044 2.914612 -0.247829 0.000396 0.007018 -0.000072
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 2580.2 date: Tue Dec 13 13:00:47 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11567E-06
Largest S eigenvalue : 6.81701E-06
Time after variat. SCF: 672.7
Time prior to 1st pass: 672.7
Resetting Diis
Total DFT energy = -382.252732573210
One electron energy = -1198.539537855878
Coulomb energy = 530.954341740574
Exchange-Corr. energy = -51.870767374998
Nuclear repulsion energy = 337.203230917092
Numeric. integr. density = 57.999995593048
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000015 0.000033 -0.000006
2 C -1.549718 0.523991 0.099571 0.000354 -0.000145 -0.000018
3 C -0.271209 2.795395 -0.014811 0.000274 0.001080 0.000010
4 C 2.372044 2.894612 -0.247829 -0.000262 -0.007052 -0.000004
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 2637.4 date: Tue Dec 13 13:01:44 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12503E-06
Largest S eigenvalue : 6.78535E-06
Time after variat. SCF: 688.4
Time prior to 1st pass: 688.4
Resetting Diis
Total DFT energy = -382.252764206436
One electron energy = -1198.379443924860
Coulomb energy = 530.871916245400
Exchange-Corr. energy = -51.869578958402
Nuclear repulsion energy = 337.124342431427
Numeric. integr. density = 57.999997015270
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000010 -0.000014 0.000059
2 C -1.549718 0.523991 0.099571 0.000058 0.000098 0.000080
3 C -0.271209 2.795395 -0.014811 0.000196 -0.000017 -0.000431
4 C 2.372044 2.904612 -0.237829 -0.000500 -0.000038 0.000863
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 2677.3 date: Tue Dec 13 13:02:24 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12677E-06
Largest S eigenvalue : 6.78539E-06
Time after variat. SCF: 700.7
Time prior to 1st pass: 700.7
Resetting Diis
Total DFT energy = -382.252763532814
One electron energy = -1198.361034188137
Coulomb energy = 530.862812275522
Exchange-Corr. energy = -51.869516446148
Nuclear repulsion energy = 337.114974825950
Numeric. integr. density = 57.999997380207
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000010 -0.000011 -0.000075
2 C -1.549718 0.523991 0.099571 -0.000016 -0.000075 -0.000056
3 C -0.271209 2.795395 -0.014811 -0.000264 0.000027 0.000508
4 C 2.372044 2.904612 -0.257829 0.000522 0.000004 -0.000930
5 C 3.682685 0.624711 -0.361041 0.000000 0.000000 0.000000
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 2716.2 date: Tue Dec 13 13:03:03 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13162E-06
Largest S eigenvalue : 6.83061E-06
Time after variat. SCF: 713.1
Time prior to 1st pass: 713.1
Resetting Diis
Total DFT energy = -382.252733007321
One electron energy = -1198.176591865512
Coulomb energy = 530.768556154613
Exchange-Corr. energy = -51.868356165554
Nuclear repulsion energy = 337.023658869132
Numeric. integr. density = 57.999994236595
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000053 -0.000026 -0.000004
2 C -1.549718 0.523991 0.099571 0.000035 0.000139 0.000007
3 C -0.271209 2.795395 -0.014811 -0.000424 0.000225 0.000079
4 C 2.372044 2.904612 -0.247829 -0.001646 0.001150 0.000068
5 C 3.692685 0.624711 -0.361041 0.007054 -0.000029 -0.000493
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 2776.0 date: Tue Dec 13 13:04:02 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10747E-06
Largest S eigenvalue : 6.72436E-06
Time after variat. SCF: 728.8
Time prior to 1st pass: 728.8
Resetting Diis
Total DFT energy = -382.252733765499
One electron energy = -1198.565074565971
Coulomb energy = 530.966706485268
Exchange-Corr. energy = -51.870797432905
Nuclear repulsion energy = 337.216431748109
Numeric. integr. density = 58.000000008606
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000060 0.000002 -0.000012
2 C -1.549718 0.523991 0.099571 0.000003 -0.000112 0.000017
3 C -0.271209 2.795395 -0.014811 0.000362 -0.000226 -0.000005
4 C 2.372044 2.904612 -0.247829 0.001672 -0.001202 -0.000135
5 C 3.672685 0.624711 -0.361041 -0.006932 0.000060 0.000536
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 2843.3 date: Tue Dec 13 13:05:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11918E-06
Largest S eigenvalue : 6.80326E-06
Time after variat. SCF: 744.6
Time prior to 1st pass: 744.6
Resetting Diis
Total DFT energy = -382.252735752941
One electron energy = -1198.357723595507
Coulomb energy = 530.861337158202
Exchange-Corr. energy = -51.869602496607
Nuclear repulsion energy = 337.113253180971
Numeric. integr. density = 57.999998820696
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000131 0.000003 0.000004
2 C -1.549718 0.523991 0.099571 0.000092 -0.000395 0.000006
3 C -0.271209 2.795395 -0.014811 0.000536 0.000111 -0.000013
4 C 2.372044 2.904612 -0.247829 0.000750 -0.002744 -0.000096
5 C 3.682685 0.634711 -0.361041 -0.000087 0.006511 0.000031
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 2930.0 date: Tue Dec 13 13:06:37 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11914E-06
Largest S eigenvalue : 6.75085E-06
Time after variat. SCF: 760.4
Time prior to 1st pass: 760.4
Resetting Diis
Total DFT energy = -382.252735943548
One electron energy = -1198.384553702261
Coulomb energy = 530.874305277237
Exchange-Corr. energy = -51.869568500567
Nuclear repulsion energy = 337.127080982042
Numeric. integr. density = 57.999995517665
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000135 -0.000027 -0.000019
2 C -1.549718 0.523991 0.099571 -0.000056 0.000423 0.000018
3 C -0.271209 2.795395 -0.014811 -0.000599 -0.000109 0.000087
4 C 2.372044 2.904612 -0.247829 -0.000677 0.002644 0.000026
5 C 3.682685 0.614711 -0.361041 -0.000004 -0.006488 0.000032
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 3031.5 date: Tue Dec 13 13:08:18 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12531E-06
Largest S eigenvalue : 6.78068E-06
Time after variat. SCF: 776.1
Time prior to 1st pass: 776.1
Resetting Diis
Total DFT energy = -382.252762179357
One electron energy = -1198.386991792796
Coulomb energy = 530.875740245451
Exchange-Corr. energy = -51.869640020337
Nuclear repulsion energy = 337.128129388325
Numeric. integr. density = 57.999997468251
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000005 -0.000011 -0.000016
2 C -1.549718 0.523991 0.099571 0.000014 -0.000011 -0.000024
3 C -0.271209 2.795395 -0.014811 0.000027 -0.000005 0.000122
4 C 2.372044 2.904612 -0.247829 0.000117 -0.000120 -0.000535
5 C 3.682685 0.624711 -0.351041 -0.000521 0.000007 0.001207
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 3093.9 date: Tue Dec 13 13:09:20 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12586E-06
Largest S eigenvalue : 6.78829E-06
Time after variat. SCF: 788.5
Time prior to 1st pass: 788.5
Resetting Diis
Total DFT energy = -382.252762692588
One electron energy = -1198.353444152600
Coulomb energy = 530.858951512986
Exchange-Corr. energy = -51.869449406531
Nuclear repulsion energy = 337.111179353557
Numeric. integr. density = 57.999996965956
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000005 -0.000016 0.000001
2 C -1.549718 0.523991 0.099571 0.000023 0.000029 0.000048
3 C -0.271209 2.795395 -0.014811 -0.000096 0.000017 -0.000047
4 C 2.372044 2.904612 -0.247829 -0.000083 0.000095 0.000471
5 C 3.682685 0.624711 -0.371041 0.000533 0.000003 -0.001155
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000000 0.000000
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 3161.0 date: Tue Dec 13 13:10:27 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11996E-06
Largest S eigenvalue : 6.74485E-06
Time after variat. SCF: 801.0
Time prior to 1st pass: 801.0
Resetting Diis
Total DFT energy = -382.252738669788
One electron energy = -1198.239265646339
Coulomb energy = 530.801709710972
Exchange-Corr. energy = -51.869335805107
Nuclear repulsion energy = 337.054153070686
Numeric. integr. density = 57.999996208517
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000149 -0.000008 -0.000017
2 C -1.549718 0.523991 0.099571 -0.000288 0.000347 0.000041
3 C -0.271209 2.795395 -0.014811 -0.000270 -0.000003 0.000056
4 C 2.372044 2.904612 -0.247829 0.000380 -0.000186 -0.000056
5 C 3.682685 0.624711 -0.361041 -0.001716 -0.000677 0.000138
6 C 2.426479 -1.675367 -0.248322 0.005877 -0.000041 -0.000470
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 3281.0 date: Tue Dec 13 13:12:27 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11863E-06
Largest S eigenvalue : 6.81087E-06
Time after variat. SCF: 816.8
Time prior to 1st pass: 816.8
Resetting Diis
Total DFT energy = -382.252738587813
One electron energy = -1198.502941091920
Coulomb energy = 530.933897466272
Exchange-Corr. energy = -51.869830669100
Nuclear repulsion energy = 337.186135706935
Numeric. integr. density = 57.999998105884
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000142 -0.000017 0.000001
2 C -1.549718 0.523991 0.099571 0.000327 -0.000324 -0.000017
3 C -0.271209 2.795395 -0.014811 0.000208 0.000006 0.000019
4 C 2.372044 2.904612 -0.247829 -0.000358 0.000160 -0.000010
5 C 3.682685 0.624711 -0.361041 0.001730 0.000679 -0.000084
6 C 2.406479 -1.675367 -0.248322 -0.005997 0.000047 0.000398
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 3383.9 date: Tue Dec 13 13:14:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11918E-06
Largest S eigenvalue : 6.76657E-06
Time after variat. SCF: 832.5
Time prior to 1st pass: 832.5
Resetting Diis
Total DFT energy = -382.252732528385
One electron energy = -1198.494375689407
Coulomb energy = 530.929805045594
Exchange-Corr. energy = -51.870277050399
Nuclear repulsion energy = 337.182115165827
Numeric. integr. density = 57.999997027417
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000093 -0.000088 -0.000016
2 C -1.549718 0.523991 0.099571 0.000234 0.000326 -0.000007
3 C -0.271209 2.795395 -0.014811 -0.000292 -0.000126 0.000060
4 C 2.372044 2.904612 -0.247829 0.000194 -0.000637 -0.000049
5 C 3.682685 0.624711 -0.361041 -0.001181 -0.002892 0.000133
6 C 2.416479 -1.665367 -0.248322 -0.000007 0.007205 -0.000045
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 3478.1 date: Tue Dec 13 13:15:45 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11946E-06
Largest S eigenvalue : 6.78585E-06
Time after variat. SCF: 848.2
Time prior to 1st pass: 848.2
Resetting Diis
Total DFT energy = -382.252732245709
One electron energy = -1198.247464680022
Coulomb energy = 530.805578899339
Exchange-Corr. energy = -51.868886548956
Nuclear repulsion energy = 337.058040083930
Numeric. integr. density = 57.999997358415
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000086 0.000065 -0.000000
2 C -1.549718 0.523991 0.099571 -0.000198 -0.000298 0.000031
3 C -0.271209 2.795395 -0.014811 0.000227 0.000127 0.000014
4 C 2.372044 2.904612 -0.247829 -0.000169 0.000602 -0.000018
5 C 3.682685 0.624711 -0.361041 0.001147 0.002841 -0.000075
6 C 2.416479 -1.685367 -0.248322 0.000090 -0.007170 -0.000044
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 3562.4 date: Tue Dec 13 13:17:09 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12236E-06
Largest S eigenvalue : 6.78811E-06
Time after variat. SCF: 864.1
Time prior to 1st pass: 864.1
Resetting Diis
Total DFT energy = -382.252763518414
One electron energy = -1198.382351118354
Coulomb energy = 530.873809829353
Exchange-Corr. energy = -51.869660313313
Nuclear repulsion energy = 337.125438083900
Numeric. integr. density = 57.999997312656
Total iterative time = 6.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000014 -0.000011 0.000035
2 C -1.549718 0.523991 0.099571 0.000059 -0.000023 0.000032
3 C -0.271209 2.795395 -0.014811 -0.000007 0.000004 0.000006
4 C 2.372044 2.904612 -0.247829 -0.000016 0.000002 0.000075
5 C 3.682685 0.624711 -0.361041 0.000121 0.000079 -0.000449
6 C 2.416479 -1.675367 -0.238322 -0.000456 0.000008 0.001002
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 3617.8 date: Tue Dec 13 13:18:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12366E-06
Largest S eigenvalue : 6.78415E-06
Time after variat. SCF: 878.1
Time prior to 1st pass: 878.1
Resetting Diis
Total DFT energy = -382.252762688910
One electron energy = -1198.357884714620
Coulomb energy = 530.860750161919
Exchange-Corr. energy = -51.869479549043
Nuclear repulsion energy = 337.113851412834
Numeric. integr. density = 57.999997153252
Total iterative time = 6.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000019 -0.000013 -0.000051
2 C -1.549718 0.523991 0.099571 -0.000017 0.000046 -0.000009
3 C -0.271209 2.795395 -0.014811 -0.000058 -0.000003 0.000068
4 C 2.372044 2.904612 -0.247829 0.000038 -0.000027 -0.000141
5 C 3.682685 0.624711 -0.361041 -0.000097 -0.000053 0.000501
6 C 2.416479 -1.675367 -0.258322 0.000422 0.000015 -0.001080
7 C -0.278024 -1.902289 -0.010477 0.000000 0.000000 0.000000
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 3664.0 date: Tue Dec 13 13:18:50 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11392E-06
Largest S eigenvalue : 6.83724E-06
Time after variat. SCF: 892.2
Time prior to 1st pass: 892.2
Resetting Diis
Total DFT energy = -382.252738227657
One electron energy = -1198.349246560485
Coulomb energy = 530.856596159144
Exchange-Corr. energy = -51.869039164330
Nuclear repulsion energy = 337.108951338014
Numeric. integr. density = 57.999993520056
Total iterative time = 9.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000504 0.000383 0.000042
2 C -1.549718 0.523991 0.099571 -0.001215 0.000281 0.000058
3 C -0.271209 2.795395 -0.014811 0.000471 0.000038 -0.000007
4 C 2.372044 2.904612 -0.247829 -0.000326 0.000284 -0.000008
5 C 3.682685 0.624711 -0.361041 -0.000138 -0.000615 0.000041
6 C 2.416479 -1.675367 -0.248322 -0.002390 0.000324 0.000112
7 C -0.268024 -1.902289 -0.010477 0.006073 0.000988 -0.000389
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 3726.6 date: Tue Dec 13 13:19:53 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12460E-06
Largest S eigenvalue : 6.71811E-06
Time after variat. SCF: 909.4
Time prior to 1st pass: 909.4
Resetting Diis
Total DFT energy = -382.252738035798
One electron energy = -1198.392721022314
Coulomb energy = 530.878888804192
Exchange-Corr. energy = -51.870128772667
Nuclear repulsion energy = 337.131222954991
Numeric. integr. density = 58.000000615639
Total iterative time = 9.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000515 -0.000410 -0.000058
2 C -1.549718 0.523991 0.099571 0.001255 -0.000268 -0.000035
3 C -0.271209 2.795395 -0.014811 -0.000534 -0.000035 0.000081
4 C 2.372044 2.904612 -0.247829 0.000350 -0.000310 -0.000058
5 C 3.682685 0.624711 -0.361041 0.000156 0.000637 0.000012
6 C 2.416479 -1.675367 -0.248322 0.002272 -0.000319 -0.000182
7 C -0.288024 -1.902289 -0.010477 -0.006019 -0.001048 0.000363
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 3801.1 date: Tue Dec 13 13:21:08 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10829E-06
Largest S eigenvalue : 6.73342E-06
Time after variat. SCF: 926.6
Time prior to 1st pass: 926.6
Resetting Diis
Total DFT energy = -382.252733986105
One electron energy = -1198.419788632493
Coulomb energy = 530.892316097030
Exchange-Corr. energy = -51.868772337236
Nuclear repulsion energy = 337.143510886594
Numeric. integr. density = 57.999997478307
Total iterative time = 9.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000021 -0.000005 -0.000006
2 C -1.549718 0.523991 0.099571 0.000704 -0.001605 -0.000048
3 C -0.271209 2.795395 -0.014811 -0.000266 -0.000446 0.000058
4 C 2.372044 2.904612 -0.247829 0.000324 -0.000097 -0.000060
5 C 3.682685 0.624711 -0.361041 -0.000313 0.000306 0.000055
6 C 2.416479 -1.675367 -0.248322 -0.000041 -0.001231 -0.000037
7 C -0.278024 -1.892289 -0.010477 0.000951 0.006793 -0.000099
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 3891.4 date: Tue Dec 13 13:22:38 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13025E-06
Largest S eigenvalue : 6.81734E-06
Time after variat. SCF: 944.0
Time prior to 1st pass: 944.0
Resetting Diis
Total DFT energy = -382.252734277796
One electron energy = -1198.322747207154
Coulomb energy = 530.843431235192
Exchange-Corr. energy = -51.870410773318
Nuclear repulsion energy = 337.096992467483
Numeric. integr. density = 57.999996922658
Total iterative time = 9.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000029 -0.000018 -0.000010
2 C -1.549718 0.523991 0.099571 -0.000634 0.001569 0.000069
3 C -0.271209 2.795395 -0.014811 0.000202 0.000441 0.000016
4 C 2.372044 2.904612 -0.247829 -0.000299 0.000068 -0.000006
5 C 3.682685 0.624711 -0.361041 0.000335 -0.000279 -0.000002
6 C 2.416479 -1.675367 -0.248322 0.000024 0.001250 -0.000043
7 C -0.278024 -1.912289 -0.010477 -0.001099 -0.006893 0.000090
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 3979.2 date: Tue Dec 13 13:24:06 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12211E-06
Largest S eigenvalue : 6.78987E-06
Time after variat. SCF: 961.6
Time prior to 1st pass: 961.6
Resetting Diis
Total DFT energy = -382.252759299153
One electron energy = -1198.371675487037
Coulomb energy = 530.867988021426
Exchange-Corr. energy = -51.869574065786
Nuclear repulsion energy = 337.120502232243
Numeric. integr. density = 57.999997529614
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000052 -0.000048 0.000050
2 C -1.549718 0.523991 0.099571 0.000064 -0.000010 -0.000695
3 C -0.271209 2.795395 -0.014811 -0.000078 -0.000003 0.000044
4 C 2.372044 2.904612 -0.247829 0.000039 -0.000039 -0.000088
5 C 3.682685 0.624711 -0.361041 0.000022 0.000061 0.000037
6 C 2.416479 -1.675367 -0.248322 0.000137 -0.000018 -0.000709
7 C -0.278024 -1.902289 -0.000477 -0.000383 -0.000118 0.001815
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 4086.4 date: Tue Dec 13 13:25:53 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12043E-06
Largest S eigenvalue : 6.79812E-06
Time after variat. SCF: 977.5
Time prior to 1st pass: 977.5
Resetting Diis
Total DFT energy = -382.252759116668
One electron energy = -1198.368185589869
Coulomb energy = 530.866408925429
Exchange-Corr. energy = -51.869536098757
Nuclear repulsion energy = 337.118553646528
Numeric. integr. density = 57.999996902920
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000049 0.000023 -0.000066
2 C -1.549718 0.523991 0.099571 -0.000029 0.000043 0.000720
3 C -0.271209 2.795395 -0.014811 0.000015 0.000002 0.000030
4 C 2.372044 2.904612 -0.247829 -0.000014 0.000010 0.000021
5 C 3.682685 0.624711 -0.361041 -0.000006 -0.000036 0.000016
6 C 2.416479 -1.675367 -0.248322 -0.000155 0.000035 0.000628
7 C -0.278024 -1.902289 -0.020477 0.000366 0.000079 -0.001836
8 O -1.444987 -3.987540 0.094518 0.000000 0.000000 0.000000
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 4195.1 date: Tue Dec 13 13:27:42 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11988E-06
Largest S eigenvalue : 6.78285E-06
Time after variat. SCF: 993.3
Time prior to 1st pass: 993.4
Resetting Diis
Total DFT energy = -382.252757953480
One electron energy = -1198.500862093057
Coulomb energy = 530.934875491856
Exchange-Corr. energy = -51.871660921482
Nuclear repulsion energy = 337.184889569203
Numeric. integr. density = 57.999995722116
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000146 -0.000001 -0.000023
2 C -1.549718 0.523991 0.099571 0.000103 -0.000041 0.000021
3 C -0.271209 2.795395 -0.014811 -0.000090 0.000052 0.000046
4 C 2.372044 2.904612 -0.247829 0.000036 -0.000110 -0.000035
5 C 3.682685 0.624711 -0.361041 -0.000024 0.000141 0.000034
6 C 2.416479 -1.675367 -0.248322 -0.000433 -0.000587 0.000014
7 C -0.278024 -1.902289 -0.010477 -0.001838 -0.001670 0.000096
8 O -1.434987 -3.987540 0.094518 0.002042 0.002199 -0.000143
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 4284.5 date: Tue Dec 13 13:29:11 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11859E-06
Largest S eigenvalue : 6.77321E-06
Time after variat. SCF: 1009.2
Time prior to 1st pass: 1009.2
Resetting Diis
Total DFT energy = -382.252758343161
One electron energy = -1198.240502287282
Coulomb energy = 530.800299571665
Exchange-Corr. energy = -51.867483963361
Nuclear repulsion energy = 337.054928335817
Numeric. integr. density = 57.999998648228
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000140 -0.000023 0.000008
2 C -1.549718 0.523991 0.099571 -0.000065 0.000071 0.000003
3 C -0.271209 2.795395 -0.014811 0.000025 -0.000052 0.000029
4 C 2.372044 2.904612 -0.247829 -0.000011 0.000082 -0.000031
5 C 3.682685 0.624711 -0.361041 0.000042 -0.000118 0.000019
6 C 2.416479 -1.675367 -0.248322 0.000405 0.000598 -0.000092
7 C -0.278024 -1.902289 -0.010477 0.001804 0.001584 -0.000113
8 O -1.454987 -3.987540 0.094518 -0.002032 -0.002149 0.000166
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 4355.1 date: Tue Dec 13 13:30:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12028E-06
Largest S eigenvalue : 6.78026E-06
Time after variat. SCF: 1025.0
Time prior to 1st pass: 1025.0
Resetting Diis
Total DFT energy = -382.252744503838
One electron energy = -1198.685034222139
Coulomb energy = 531.028806688923
Exchange-Corr. energy = -51.873186526064
Nuclear repulsion energy = 337.276669555441
Numeric. integr. density = 57.999992996955
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000068 0.000053 -0.000014
2 C -1.549718 0.523991 0.099571 -0.000202 -0.000852 0.000032
3 C -0.271209 2.795395 -0.014811 0.000123 0.000076 0.000023
4 C 2.372044 2.904612 -0.247829 -0.000109 -0.000051 -0.000022
5 C 3.682685 0.624711 -0.361041 0.000040 0.000003 0.000024
6 C 2.416479 -1.675367 -0.248322 -0.000412 -0.000071 -0.000004
7 C -0.278024 -1.902289 -0.010477 -0.001682 -0.003862 0.000140
8 O -1.444987 -3.977540 0.094518 0.002213 0.004700 -0.000187
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 4431.3 date: Tue Dec 13 13:31:38 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11818E-06
Largest S eigenvalue : 6.77570E-06
Time after variat. SCF: 1040.9
Time prior to 1st pass: 1040.9
Resetting Diis
Total DFT energy = -382.252745871352
One electron energy = -1198.057664229994
Coulomb energy = 530.707025333464
Exchange-Corr. energy = -51.865989656074
Nuclear repulsion energy = 336.963882681252
Numeric. integr. density = 58.000001114392
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000061 -0.000076 -0.000002
2 C -1.549718 0.523991 0.099571 0.000236 0.000867 -0.000008
3 C -0.271209 2.795395 -0.014811 -0.000185 -0.000074 0.000051
4 C 2.372044 2.904612 -0.247829 0.000132 0.000025 -0.000044
5 C 3.682685 0.624711 -0.361041 -0.000021 0.000019 0.000029
6 C 2.416479 -1.675367 -0.248322 0.000386 0.000090 -0.000075
7 C -0.278024 -1.902289 -0.010477 0.001578 0.003691 -0.000153
8 O -1.444987 -3.997540 0.094518 -0.002133 -0.004561 0.000205
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 4507.8 date: Tue Dec 13 13:32:54 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11924E-06
Largest S eigenvalue : 6.77774E-06
Time after variat. SCF: 1056.7
Time prior to 1st pass: 1056.7
Resetting Diis
Total DFT energy = -382.252766616285
One electron energy = -1198.358518237832
Coulomb energy = 530.861340610898
Exchange-Corr. energy = -51.869389415080
Nuclear repulsion energy = 337.113800425729
Numeric. integr. density = 57.999997342545
Total iterative time = 8.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000014 -0.000013 -0.000039
2 C -1.549718 0.523991 0.099571 0.000029 0.000022 0.000194
3 C -0.271209 2.795395 -0.014811 -0.000021 -0.000006 0.000075
4 C 2.372044 2.904612 -0.247829 0.000009 -0.000007 -0.000037
5 C 3.682685 0.624711 -0.361041 0.000015 0.000005 0.000074
6 C 2.416479 -1.675367 -0.248322 0.000042 0.000062 0.000130
7 C -0.278024 -1.902289 -0.010477 0.000095 0.000132 -0.000673
8 O -1.444987 -3.987540 0.104518 -0.000162 -0.000201 0.000334
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 4584.9 date: Tue Dec 13 13:34:11 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11933E-06
Largest S eigenvalue : 6.77874E-06
Time after variat. SCF: 1072.5
Time prior to 1st pass: 1072.5
Resetting Diis
Total DFT energy = -382.252766847195
One electron energy = -1198.381954060309
Coulomb energy = 530.873359107981
Exchange-Corr. energy = -51.869734844570
Nuclear repulsion energy = 337.125562949703
Numeric. integr. density = 57.999997076733
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000018 -0.000011 0.000024
2 C -1.549718 0.523991 0.099571 0.000009 0.000008 -0.000171
3 C -0.271209 2.795395 -0.014811 -0.000042 0.000005 -0.000001
4 C 2.372044 2.904612 -0.247829 0.000015 -0.000021 -0.000029
5 C 3.682685 0.624711 -0.361041 0.000002 0.000020 -0.000021
6 C 2.416479 -1.675367 -0.248322 -0.000065 -0.000043 -0.000210
7 C -0.278024 -1.902289 -0.010477 -0.000111 -0.000164 0.000651
8 O -1.444987 -3.987540 0.084518 0.000148 0.000192 -0.000305
9 H -4.739249 2.184429 0.379011 0.000000 0.000000 0.000000
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 4659.5 date: Tue Dec 13 13:35:26 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11954E-06
Largest S eigenvalue : 6.76842E-06
Time after variat. SCF: 1088.4
Time prior to 1st pass: 1088.4
Resetting Diis
Total DFT energy = -382.252762999106
One electron energy = -1198.406614479418
Coulomb energy = 530.884361906726
Exchange-Corr. energy = -51.870490383485
Nuclear repulsion energy = 337.139979957071
Numeric. integr. density = 57.999997552217
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000796 0.001033 0.000060
2 C -1.549718 0.523991 0.099571 -0.000214 0.000507 0.000031
3 C -0.271209 2.795395 -0.014811 -0.000003 0.000017 0.000034
4 C 2.372044 2.904612 -0.247829 0.000004 -0.000018 -0.000033
5 C 3.682685 0.624711 -0.361041 0.000015 0.000009 0.000027
6 C 2.416479 -1.675367 -0.248322 -0.000015 0.000034 -0.000039
7 C -0.278024 -1.902289 -0.010477 -0.000086 -0.000065 -0.000002
8 O -1.444987 -3.987540 0.094518 0.000013 -0.000012 0.000012
9 H -4.729249 2.184429 0.379011 0.001067 -0.001487 -0.000091
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 4738.4 date: Tue Dec 13 13:36:45 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11890E-06
Largest S eigenvalue : 6.78761E-06
Time after variat. SCF: 1104.2
Time prior to 1st pass: 1104.2
Resetting Diis
Total DFT energy = -382.252762903957
One electron energy = -1198.334825439447
Coulomb energy = 530.850822779653
Exchange-Corr. energy = -51.868636017425
Nuclear repulsion energy = 337.099875773261
Numeric. integr. density = 57.999996863604
Total iterative time = 8.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000816 -0.001058 -0.000075
2 C -1.549718 0.523991 0.099571 0.000248 -0.000477 -0.000007
3 C -0.271209 2.795395 -0.014811 -0.000060 -0.000017 0.000040
4 C 2.372044 2.904612 -0.247829 0.000021 -0.000010 -0.000033
5 C 3.682685 0.624711 -0.361041 0.000002 0.000014 0.000026
6 C 2.416479 -1.675367 -0.248322 -0.000008 -0.000015 -0.000040
7 C -0.278024 -1.902289 -0.010477 0.000063 0.000019 -0.000018
8 O -1.444987 -3.987540 0.094518 -0.000017 0.000020 0.000014
9 H -4.749249 2.184429 0.379011 -0.001081 0.001495 0.000091
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 4816.4 date: Tue Dec 13 13:38:03 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11939E-06
Largest S eigenvalue : 6.77698E-06
Time after variat. SCF: 1120.1
Time prior to 1st pass: 1120.1
Resetting Diis
Total DFT energy = -382.252744888296
One electron energy = -1198.320882014813
Coulomb energy = 530.842690564925
Exchange-Corr. energy = -51.867165185191
Nuclear repulsion energy = 337.092611746783
Numeric. integr. density = 57.999997558341
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.001519 -0.004653 -0.000138
2 C -1.549718 0.523991 0.099571 0.000014 -0.000050 0.000012
3 C -0.271209 2.795395 -0.014811 -0.000094 0.000048 0.000043
4 C 2.372044 2.904612 -0.247829 0.000008 -0.000022 -0.000033
5 C 3.682685 0.624711 -0.361041 0.000004 0.000006 0.000027
6 C 2.416479 -1.675367 -0.248322 0.000000 0.000005 -0.000041
7 C -0.278024 -1.902289 -0.010477 -0.000030 -0.000001 -0.000008
8 O -1.444987 -3.987540 0.094518 0.000011 0.000007 0.000012
9 H -4.739249 2.194429 0.379011 -0.001459 0.004663 0.000125
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 4901.6 date: Tue Dec 13 13:39:28 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11906E-06
Largest S eigenvalue : 6.77912E-06
Time after variat. SCF: 1136.0
Time prior to 1st pass: 1136.0
Resetting Diis
Total DFT energy = -382.252744380776
One electron energy = -1198.420964908925
Coulomb energy = 530.892696795366
Exchange-Corr. energy = -51.871993631102
Nuclear repulsion energy = 337.147517363885
Numeric. integr. density = 57.999996882763
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.001585 0.004790 0.000129
2 C -1.549718 0.523991 0.099571 0.000026 0.000075 0.000011
3 C -0.271209 2.795395 -0.014811 0.000029 -0.000048 0.000032
4 C 2.372044 2.904612 -0.247829 0.000017 -0.000007 -0.000033
5 C 3.682685 0.624711 -0.361041 0.000012 0.000017 0.000026
6 C 2.416479 -1.675367 -0.248322 -0.000024 0.000015 -0.000039
7 C -0.278024 -1.902289 -0.010477 0.000009 -0.000045 -0.000012
8 O -1.444987 -3.987540 0.094518 -0.000014 0.000001 0.000014
9 H -4.739249 2.174429 0.379011 0.001523 -0.004811 -0.000131
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 4973.2 date: Tue Dec 13 13:40:40 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11921E-06
Largest S eigenvalue : 6.77898E-06
Time after variat. SCF: 1151.9
Time prior to 1st pass: 1151.9
Resetting Diis
Total DFT energy = -382.252768147392
One electron energy = -1198.368155806042
Coulomb energy = 530.866809658756
Exchange-Corr. energy = -51.869550625447
Nuclear repulsion energy = 337.118128625341
Numeric. integr. density = 57.999997174909
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000060 -0.000112 -0.000046
2 C -1.549718 0.523991 0.099571 0.000062 -0.000037 -0.000001
3 C -0.271209 2.795395 -0.014811 -0.000036 0.000008 0.000035
4 C 2.372044 2.904612 -0.247829 0.000017 -0.000017 -0.000047
5 C 3.682685 0.624711 -0.361041 0.000005 0.000003 0.000034
6 C 2.416479 -1.675367 -0.248322 -0.000004 0.000018 -0.000035
7 C -0.278024 -1.902289 -0.010477 -0.000001 -0.000033 0.000004
8 O -1.444987 -3.987540 0.094518 -0.000002 0.000007 0.000013
9 H -4.739249 2.184429 0.389011 -0.000104 0.000149 0.000036
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 5037.3 date: Tue Dec 13 13:41:44 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11925E-06
Largest S eigenvalue : 6.77731E-06
Time after variat. SCF: 1164.5
Time prior to 1st pass: 1164.5
Resetting Diis
Total DFT energy = -382.252768167588
One electron energy = -1198.373305681664
Coulomb energy = 530.868487961377
Exchange-Corr. energy = -51.869570503215
Nuclear repulsion energy = 337.121620055914
Numeric. integr. density = 57.999997236754
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000052 0.000058 0.000029
2 C -1.549718 0.523991 0.099571 -0.000024 0.000055 0.000023
3 C -0.271209 2.795395 -0.014811 -0.000032 0.000004 0.000040
4 C 2.372044 2.904612 -0.247829 0.000020 -0.000011 -0.000020
5 C 3.682685 0.624711 -0.361041 0.000012 0.000003 0.000019
6 C 2.416479 -1.675367 -0.248322 -0.000016 0.000012 -0.000044
7 C -0.278024 -1.902289 -0.010477 -0.000018 -0.000041 -0.000024
8 O -1.444987 -3.987540 0.094518 0.000002 0.000011 0.000012
9 H -4.739249 2.184429 0.369011 0.000090 -0.000108 -0.000033
10 H -1.353678 4.544499 0.078430 0.000000 0.000000 0.000000
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 5090.1 date: Tue Dec 13 13:42:37 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12051E-06
Largest S eigenvalue : 6.77913E-06
Time after variat. SCF: 1177.2
Time prior to 1st pass: 1177.2
Resetting Diis
Total DFT energy = -382.252761366154
One electron energy = -1198.391812927588
Coulomb energy = 530.878800846388
Exchange-Corr. energy = -51.870527546156
Nuclear repulsion energy = 337.130778261202
Numeric. integr. density = 57.999997741905
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000047 -0.000020 -0.000016
2 C -1.549718 0.523991 0.099571 0.000069 -0.000075 0.000011
3 C -0.271209 2.795395 -0.014811 -0.001268 0.001102 0.000122
4 C 2.372044 2.904612 -0.247829 -0.000108 0.000289 -0.000023
5 C 3.682685 0.624711 -0.361041 -0.000055 0.000012 0.000036
6 C 2.416479 -1.675367 -0.248322 -0.000005 -0.000008 -0.000041
7 C -0.278024 -1.902289 -0.010477 -0.000027 -0.000045 -0.000003
8 O -1.444987 -3.987540 0.094518 0.000001 -0.000009 0.000012
9 H -4.739249 2.184429 0.379011 -0.000003 0.000011 0.000001
10 H -1.343678 4.544499 0.078430 0.001324 -0.001260 -0.000110
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 5144.3 date: Tue Dec 13 13:43:31 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11794E-06
Largest S eigenvalue : 6.77676E-06
Time after variat. SCF: 1189.8
Time prior to 1st pass: 1189.8
Resetting Diis
Total DFT energy = -382.252761184702
One electron energy = -1198.349739977186
Coulomb energy = 530.856434727662
Exchange-Corr. energy = -51.868582855397
Nuclear repulsion energy = 337.109126920219
Numeric. integr. density = 57.999996598719
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000043 -0.000002 0.000000
2 C -1.549718 0.523991 0.099571 -0.000029 0.000100 0.000013
3 C -0.271209 2.795395 -0.014811 0.001200 -0.001077 -0.000047
4 C 2.372044 2.904612 -0.247829 0.000131 -0.000314 -0.000043
5 C 3.682685 0.624711 -0.361041 0.000073 0.000009 0.000017
6 C 2.416479 -1.675367 -0.248322 -0.000018 0.000028 -0.000039
7 C -0.278024 -1.902289 -0.010477 0.000002 -0.000008 -0.000017
8 O -1.444987 -3.987540 0.094518 -0.000004 0.000019 0.000014
9 H -4.739249 2.184429 0.379011 -0.000002 0.000000 -0.000001
10 H -1.363678 4.544499 0.078430 -0.001321 0.001222 0.000086
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 5207.0 date: Tue Dec 13 13:44:34 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11735E-06
Largest S eigenvalue : 6.77940E-06
Time after variat. SCF: 1202.5
Time prior to 1st pass: 1202.5
Resetting Diis
Total DFT energy = -382.252755573445
One electron energy = -1198.321214039604
Coulomb energy = 530.840930706796
Exchange-Corr. energy = -51.867814252750
Nuclear repulsion energy = 337.095342012113
Numeric. integr. density = 57.999997619940
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000004 0.000018 -0.000008
2 C -1.549718 0.523991 0.099571 0.000240 -0.000215 -0.000007
3 C -0.271209 2.795395 -0.014811 0.001042 -0.002378 -0.000055
4 C 2.372044 2.904612 -0.247829 -0.000000 0.000013 -0.000032
5 C 3.682685 0.624711 -0.361041 0.000015 0.000031 0.000026
6 C 2.416479 -1.675367 -0.248322 -0.000017 0.000012 -0.000039
7 C -0.278024 -1.902289 -0.010477 -0.000078 -0.000023 -0.000004
8 O -1.444987 -3.987540 0.094518 0.000004 -0.000027 0.000012
9 H -4.739249 2.184429 0.379011 -0.000026 -0.000002 0.000002
10 H -1.353678 4.554499 0.078430 -0.001213 0.002552 0.000093
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 5284.2 date: Tue Dec 13 13:45:51 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12113E-06
Largest S eigenvalue : 6.77660E-06
Time after variat. SCF: 1218.3
Time prior to 1st pass: 1218.3
Resetting Diis
Total DFT energy = -382.252755194147
One electron energy = -1198.420518884091
Coulomb energy = 530.894423006314
Exchange-Corr. energy = -51.871336953390
Nuclear repulsion energy = 337.144677637020
Numeric. integr. density = 57.999996796980
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000002 -0.000040 -0.000008
2 C -1.549718 0.523991 0.099571 -0.000204 0.000241 0.000031
3 C -0.271209 2.795395 -0.014811 -0.001152 0.002435 0.000133
4 C 2.372044 2.904612 -0.247829 0.000026 -0.000042 -0.000034
5 C 3.682685 0.624711 -0.361041 0.000004 -0.000009 0.000027
6 C 2.416479 -1.675367 -0.248322 -0.000006 0.000007 -0.000040
7 C -0.278024 -1.902289 -0.010477 0.000054 -0.000024 -0.000016
8 O -1.444987 -3.987540 0.094518 -0.000007 0.000035 0.000013
9 H -4.739249 2.184429 0.379011 0.000022 0.000013 -0.000002
10 H -1.353678 4.534499 0.078430 0.001256 -0.002621 -0.000119
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 5356.1 date: Tue Dec 13 13:47:03 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11919E-06
Largest S eigenvalue : 6.77791E-06
Time after variat. SCF: 1234.3
Time prior to 1st pass: 1234.3
Resetting Diis
Total DFT energy = -382.252767428127
One electron energy = -1198.368906868309
Coulomb energy = 530.866630700798
Exchange-Corr. energy = -51.869468783956
Nuclear repulsion energy = 337.118977523341
Numeric. integr. density = 57.999997161197
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000006 -0.000013 -0.000055
2 C -1.549718 0.523991 0.099571 0.000013 0.000012 0.000051
3 C -0.271209 2.795395 -0.014811 0.000054 -0.000094 -0.000230
4 C 2.372044 2.904612 -0.247829 0.000034 -0.000041 -0.000037
5 C 3.682685 0.624711 -0.361041 0.000017 0.000003 0.000069
6 C 2.416479 -1.675367 -0.248322 -0.000013 0.000016 -0.000043
7 C -0.278024 -1.902289 -0.010477 -0.000003 -0.000034 0.000052
8 O -1.444987 -3.987540 0.094518 -0.000000 0.000012 0.000002
9 H -4.739249 2.184429 0.379011 -0.000002 0.000007 0.000010
10 H -1.353678 4.544499 0.088430 -0.000105 0.000112 0.000190
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 5418.6 date: Tue Dec 13 13:48:05 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11960E-06
Largest S eigenvalue : 6.77813E-06
Time after variat. SCF: 1246.9
Time prior to 1st pass: 1247.0
Resetting Diis
Total DFT energy = -382.252767231622
One electron energy = -1198.372497442146
Coulomb energy = 530.868534502744
Exchange-Corr. energy = -51.869635452787
Nuclear repulsion energy = 337.120831160567
Numeric. integr. density = 57.999997263956
Total iterative time = 4.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000003 -0.000014 0.000040
2 C -1.549718 0.523991 0.099571 0.000028 0.000012 -0.000028
3 C -0.271209 2.795395 -0.014811 -0.000113 0.000093 0.000302
4 C 2.372044 2.904612 -0.247829 -0.000003 0.000014 -0.000030
5 C 3.682685 0.624711 -0.361041 0.000000 0.000005 -0.000016
6 C 2.416479 -1.675367 -0.248322 -0.000008 0.000012 -0.000037
7 C -0.278024 -1.902289 -0.010477 -0.000019 -0.000038 -0.000072
8 O -1.444987 -3.987540 0.094518 0.000001 0.000006 0.000024
9 H -4.739249 2.184429 0.379011 -0.000003 0.000006 -0.000009
10 H -1.353678 4.544499 0.068430 0.000095 -0.000109 -0.000210
11 H 3.337584 4.705293 -0.334038 0.000000 0.000000 0.000000
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 5483.6 date: Tue Dec 13 13:49:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11938E-06
Largest S eigenvalue : 6.77745E-06
Time after variat. SCF: 1259.5
Time prior to 1st pass: 1259.5
Resetting Diis
Total DFT energy = -382.252762275482
One electron energy = -1198.344229160394
Coulomb energy = 530.853198479586
Exchange-Corr. energy = -51.868577448657
Nuclear repulsion energy = 337.106845853984
Numeric. integr. density = 57.999997335973
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000018 -0.000028 -0.000004
2 C -1.549718 0.523991 0.099571 -0.000019 0.000042 0.000018
3 C -0.271209 2.795395 -0.014811 -0.000132 -0.000294 0.000043
4 C 2.372044 2.904612 -0.247829 -0.001169 -0.001136 0.000059
5 C 3.682685 0.624711 -0.361041 0.000123 0.000162 0.000014
6 C 2.416479 -1.675367 -0.248322 -0.000020 0.000031 -0.000035
7 C -0.278024 -1.902289 -0.010477 -0.000023 -0.000015 -0.000009
8 O -1.444987 -3.987540 0.094518 0.000001 -0.000002 0.000012
9 H -4.739249 2.184429 0.379011 0.000002 0.000004 -0.000000
10 H -1.353678 4.544499 0.078430 0.000010 0.000000 -0.000014
11 H 3.347584 4.705293 -0.334038 0.001212 0.001235 -0.000094
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 5561.5 date: Tue Dec 13 13:50:28 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11909E-06
Largest S eigenvalue : 6.77859E-06
Time after variat. SCF: 1275.5
Time prior to 1st pass: 1275.5
Resetting Diis
Total DFT energy = -382.252762214823
One electron energy = -1198.397294000447
Coulomb energy = 530.882045216942
Exchange-Corr. energy = -51.870560726500
Nuclear repulsion energy = 337.133047295182
Numeric. integr. density = 57.999997069679
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000023 0.000004 -0.000011
2 C -1.549718 0.523991 0.099571 0.000056 -0.000016 0.000006
3 C -0.271209 2.795395 -0.014811 0.000070 0.000296 0.000031
4 C 2.372044 2.904612 -0.247829 0.001192 0.001125 -0.000126
5 C 3.682685 0.624711 -0.361041 -0.000106 -0.000140 0.000039
6 C 2.416479 -1.675367 -0.248322 -0.000003 -0.000013 -0.000045
7 C -0.278024 -1.902289 -0.010477 0.000001 -0.000032 -0.000011
8 O -1.444987 -3.987540 0.094518 -0.000005 0.000010 0.000014
9 H -4.739249 2.184429 0.379011 -0.000006 0.000008 0.000001
10 H -1.353678 4.544499 0.078430 -0.000011 -0.000013 -0.000008
11 H 3.327584 4.705293 -0.334038 -0.001219 -0.001236 0.000094
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 5644.2 date: Tue Dec 13 13:51:51 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11875E-06
Largest S eigenvalue : 6.77712E-06
Time after variat. SCF: 1291.4
Time prior to 1st pass: 1291.4
Resetting Diis
Total DFT energy = -382.252754088383
One electron energy = -1198.324626308025
Coulomb energy = 530.842597317360
Exchange-Corr. energy = -51.867754259459
Nuclear repulsion energy = 337.097029161742
Numeric. integr. density = 57.999997954258
Total iterative time = 8.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000002 -0.000014 -0.000007
2 C -1.549718 0.523991 0.099571 0.000021 0.000034 0.000012
3 C -0.271209 2.795395 -0.014811 -0.000009 0.000016 0.000035
4 C 2.372044 2.904612 -0.247829 -0.001098 -0.002657 0.000066
5 C 3.682685 0.624711 -0.361041 -0.000161 -0.000176 0.000041
6 C 2.416479 -1.675367 -0.248322 0.000042 -0.000014 -0.000044
7 C -0.278024 -1.902289 -0.010477 -0.000009 -0.000026 -0.000010
8 O -1.444987 -3.987540 0.094518 -0.000007 0.000001 0.000013
9 H -4.739249 2.184429 0.379011 -0.000000 0.000005 0.000000
10 H -1.353678 4.544499 0.078430 -0.000009 0.000002 -0.000010
11 H 3.337584 4.715293 -0.334038 0.001209 0.002829 -0.000109
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 5718.2 date: Tue Dec 13 13:53:05 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11973E-06
Largest S eigenvalue : 6.77891E-06
Time after variat. SCF: 1307.2
Time prior to 1st pass: 1307.2
Resetting Diis
Total DFT energy = -382.252754015502
One electron energy = -1198.417104918769
Coulomb energy = 530.892752021279
Exchange-Corr. energy = -51.871398328133
Nuclear repulsion energy = 337.142997210120
Numeric. integr. density = 57.999996449280
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000007 -0.000010 -0.000008
2 C -1.549718 0.523991 0.099571 0.000016 -0.000008 0.000012
3 C -0.271209 2.795395 -0.014811 -0.000056 -0.000017 0.000039
4 C 2.372044 2.904612 -0.247829 0.001170 0.002697 -0.000137
5 C 3.682685 0.624711 -0.361041 0.000179 0.000202 0.000011
6 C 2.416479 -1.675367 -0.248322 -0.000066 0.000032 -0.000035
7 C -0.278024 -1.902289 -0.010477 -0.000014 -0.000021 -0.000010
8 O -1.444987 -3.987540 0.094518 0.000003 0.000006 0.000013
9 H -4.739249 2.184429 0.379011 -0.000003 0.000006 0.000000
10 H -1.353678 4.544499 0.078430 0.000008 -0.000014 -0.000012
11 H 3.337584 4.695293 -0.334038 -0.001263 -0.002880 0.000112
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 5789.5 date: Tue Dec 13 13:54:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11950E-06
Largest S eigenvalue : 6.77812E-06
Time after variat. SCF: 1323.1
Time prior to 1st pass: 1323.1
Resetting Diis
Total DFT energy = -382.252767494116
One electron energy = -1198.372991380291
Coulomb energy = 530.868779716723
Exchange-Corr. energy = -51.869632905591
Nuclear repulsion energy = 337.121077075044
Numeric. integr. density = 57.999997184810
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000002 -0.000011 0.000009
2 C -1.549718 0.523991 0.099571 0.000024 0.000008 0.000039
3 C -0.271209 2.795395 -0.014811 -0.000011 0.000036 0.000005
4 C 2.372044 2.904612 -0.247829 0.000103 0.000074 -0.000181
5 C 3.682685 0.624711 -0.361041 -0.000010 0.000009 -0.000003
6 C 2.416479 -1.675367 -0.248322 -0.000000 0.000011 0.000009
7 C -0.278024 -1.902289 -0.010477 -0.000003 -0.000024 -0.000010
8 O -1.444987 -3.987540 0.094518 -0.000007 -0.000002 0.000009
9 H -4.739249 2.184429 0.379011 -0.000004 0.000007 -0.000001
10 H -1.353678 4.544499 0.078430 -0.000004 -0.000007 -0.000037
11 H 3.337584 4.705293 -0.324038 -0.000099 -0.000103 0.000168
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 5847.0 date: Tue Dec 13 13:55:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11931E-06
Largest S eigenvalue : 6.77802E-06
Time after variat. SCF: 1335.7
Time prior to 1st pass: 1335.7
Resetting Diis
Total DFT energy = -382.252767472494
One electron energy = -1198.368434620054
Coulomb energy = 530.866404192238
Exchange-Corr. energy = -51.869473963814
Nuclear repulsion energy = 337.118736919135
Numeric. integr. density = 57.999997210814
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000001 -0.000015 -0.000024
2 C -1.549718 0.523991 0.099571 0.000013 0.000011 -0.000015
3 C -0.271209 2.795395 -0.014811 -0.000049 -0.000025 0.000069
4 C 2.372044 2.904612 -0.247829 -0.000076 -0.000118 0.000117
5 C 3.682685 0.624711 -0.361041 0.000024 0.000009 0.000056
6 C 2.416479 -1.675367 -0.248322 -0.000020 0.000016 -0.000089
7 C -0.278024 -1.902289 -0.010477 -0.000016 -0.000041 -0.000011
8 O -1.444987 -3.987540 0.094518 0.000005 0.000016 0.000017
9 H -4.739249 2.184429 0.379011 -0.000002 0.000007 0.000002
10 H -1.353678 4.544499 0.078430 0.000001 -0.000001 0.000015
11 H 3.337584 4.705293 -0.344038 0.000097 0.000132 -0.000171
12 H 5.727073 0.637647 -0.540459 0.000000 0.000000 0.000000
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 5898.2 date: Tue Dec 13 13:56:05 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11756E-06
Largest S eigenvalue : 6.77725E-06
Time after variat. SCF: 1348.4
Time prior to 1st pass: 1348.4
Resetting Diis
Total DFT energy = -382.252751411431
One electron energy = -1198.317459419131
Coulomb energy = 530.838551825548
Exchange-Corr. energy = -51.867517540195
Nuclear repulsion energy = 337.093673722347
Numeric. integr. density = 57.999996776824
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000002 -0.000013 -0.000008
2 C -1.549718 0.523991 0.099571 0.000027 0.000011 0.000012
3 C -0.271209 2.795395 -0.014811 -0.000029 0.000045 0.000041
4 C 2.372044 2.904612 -0.247829 -0.000124 -0.000048 -0.000021
5 C 3.682685 0.624711 -0.361041 -0.003096 0.000002 0.000273
6 C 2.416479 -1.675367 -0.248322 -0.000156 0.000036 -0.000026
7 C -0.278024 -1.902289 -0.010477 0.000023 -0.000057 -0.000008
8 O -1.444987 -3.987540 0.094518 -0.000021 -0.000006 0.000014
9 H -4.739249 2.184429 0.379011 -0.000001 0.000007 0.000000
10 H -1.353678 4.544499 0.078430 -0.000014 -0.000002 -0.000009
11 H 3.337584 4.705293 -0.334038 0.000005 0.000017 -0.000004
12 H 5.737073 0.637647 -0.540459 0.003358 0.000002 -0.000264
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 5976.6 date: Tue Dec 13 13:57:23 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12092E-06
Largest S eigenvalue : 6.77878E-06
Time after variat. SCF: 1364.3
Time prior to 1st pass: 1364.3
Resetting Diis
Total DFT energy = -382.252750452918
One electron energy = -1198.424362198340
Coulomb energy = 530.896843313471
Exchange-Corr. energy = -51.871637728424
Nuclear repulsion energy = 337.146406160376
Numeric. integr. density = 57.999996429901
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000008 -0.000015 -0.000008
2 C -1.549718 0.523991 0.099571 0.000012 0.000015 0.000012
3 C -0.271209 2.795395 -0.014811 -0.000032 -0.000044 0.000033
4 C 2.372044 2.904612 -0.247829 0.000147 0.000019 -0.000045
5 C 3.682685 0.624711 -0.361041 0.003219 0.000022 -0.000232
6 C 2.416479 -1.675367 -0.248322 0.000131 -0.000018 -0.000054
7 C -0.278024 -1.902289 -0.010477 -0.000044 0.000010 -0.000013
8 O -1.444987 -3.987540 0.094518 0.000016 0.000015 0.000012
9 H -4.739249 2.184429 0.379011 -0.000004 0.000006 0.000000
10 H -1.353678 4.544499 0.078430 0.000012 -0.000010 -0.000013
11 H 3.337584 4.705293 -0.334038 -0.000014 -0.000000 0.000003
12 H 5.717073 0.637647 -0.540459 -0.003458 -0.000018 0.000296
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 6045.5 date: Tue Dec 13 13:58:32 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11859E-06
Largest S eigenvalue : 6.77566E-06
Time after variat. SCF: 1380.1
Time prior to 1st pass: 1380.1
Resetting Diis
Total DFT energy = -382.252765639015
One electron energy = -1198.368828573866
Coulomb energy = 530.866401227195
Exchange-Corr. energy = -51.869509451408
Nuclear repulsion energy = 337.119171159063
Numeric. integr. density = 57.999997695338
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000001 -0.000010 -0.000008
2 C -1.549718 0.523991 0.099571 0.000019 0.000000 0.000012
3 C -0.271209 2.795395 -0.014811 -0.000020 -0.000042 0.000036
4 C 2.372044 2.904612 -0.247829 0.000300 0.000045 -0.000058
5 C 3.682685 0.624711 -0.361041 -0.000011 -0.000590 0.000028
6 C 2.416479 -1.675367 -0.248322 -0.000305 0.000055 -0.000014
7 C -0.278024 -1.902289 -0.010477 -0.000011 -0.000082 -0.000010
8 O -1.444987 -3.987540 0.094518 -0.000013 0.000010 0.000014
9 H -4.739249 2.184429 0.379011 -0.000004 0.000007 0.000000
10 H -1.353678 4.544499 0.078430 0.000013 -0.000002 -0.000012
11 H 3.337584 4.705293 -0.334038 -0.000010 0.000024 0.000000
12 H 5.727073 0.647647 -0.540459 0.000021 0.000560 0.000008
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 6099.2 date: Tue Dec 13 13:59:26 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11987E-06
Largest S eigenvalue : 6.78029E-06
Time after variat. SCF: 1392.6
Time prior to 1st pass: 1392.6
Resetting Diis
Total DFT energy = -382.252765338153
One electron energy = -1198.372609501629
Coulomb energy = 530.868771749942
Exchange-Corr. energy = -51.869594528864
Nuclear repulsion energy = 337.120666942398
Numeric. integr. density = 57.999996716750
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000000 -0.000016 -0.000008
2 C -1.549718 0.523991 0.099571 0.000016 0.000021 0.000012
3 C -0.271209 2.795395 -0.014811 -0.000043 0.000053 0.000038
4 C 2.372044 2.904612 -0.247829 -0.000267 -0.000074 -0.000008
5 C 3.682685 0.624711 -0.361041 0.000015 0.000603 0.000026
6 C 2.416479 -1.675367 -0.248322 0.000289 -0.000029 -0.000066
7 C -0.278024 -1.902289 -0.010477 -0.000010 0.000019 -0.000010
8 O -1.444987 -3.987540 0.094518 0.000011 0.000002 0.000012
9 H -4.739249 2.184429 0.379011 -0.000001 0.000007 0.000000
10 H -1.353678 4.544499 0.078430 -0.000016 -0.000006 -0.000010
11 H 3.337584 4.705293 -0.334038 0.000003 -0.000006 -0.000001
12 H 5.727073 0.627647 -0.540459 -0.000007 -0.000574 0.000011
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 6150.5 date: Tue Dec 13 14:00:17 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11944E-06
Largest S eigenvalue : 6.77811E-06
Time after variat. SCF: 1405.1
Time prior to 1st pass: 1405.1
Resetting Diis
Total DFT energy = -382.252766992046
One electron energy = -1198.375184733467
Coulomb energy = 530.869905261050
Exchange-Corr. energy = -51.869710450209
Nuclear repulsion energy = 337.122222930580
Numeric. integr. density = 57.999997245328
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000004 -0.000013 -0.000015
2 C -1.549718 0.523991 0.099571 0.000019 0.000008 0.000020
3 C -0.271209 2.795395 -0.014811 -0.000025 0.000004 0.000089
4 C 2.372044 2.904612 -0.247829 0.000034 -0.000019 -0.000034
5 C 3.682685 0.624711 -0.361041 0.000250 0.000009 -0.000276
6 C 2.416479 -1.675367 -0.248322 0.000011 0.000017 -0.000027
7 C -0.278024 -1.902289 -0.010477 -0.000002 -0.000024 0.000051
8 O -1.444987 -3.987540 0.094518 -0.000003 0.000002 0.000008
9 H -4.739249 2.184429 0.379011 -0.000004 0.000007 0.000000
10 H -1.353678 4.544499 0.078430 -0.000001 -0.000004 -0.000003
11 H 3.337584 4.705293 -0.334038 -0.000009 0.000007 -0.000033
12 H 5.727073 0.637647 -0.530459 -0.000277 -0.000008 0.000255
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 6205.3 date: Tue Dec 13 14:01:12 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11934E-06
Largest S eigenvalue : 6.77797E-06
Time after variat. SCF: 1417.6
Time prior to 1st pass: 1417.6
Resetting Diis
Total DFT energy = -382.252767185932
One electron energy = -1198.366228276371
Coulomb energy = 530.865262952439
Exchange-Corr. energy = -51.869394467006
Nuclear repulsion energy = 337.117592605006
Numeric. integr. density = 57.999997168227
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000007 -0.000013 -0.000000
2 C -1.549718 0.523991 0.099571 0.000018 0.000015 0.000004
3 C -0.271209 2.795395 -0.014811 -0.000042 0.000001 -0.000015
4 C 2.372044 2.904612 -0.247829 -0.000003 -0.000007 -0.000033
5 C 3.682685 0.624711 -0.361041 -0.000245 0.000006 0.000333
6 C 2.416479 -1.675367 -0.248322 -0.000035 0.000006 -0.000052
7 C -0.278024 -1.902289 -0.010477 -0.000021 -0.000038 -0.000071
8 O -1.444987 -3.987540 0.094518 0.000003 0.000014 0.000018
9 H -4.739249 2.184429 0.379011 -0.000000 0.000006 0.000001
10 H -1.353678 4.544499 0.078430 -0.000001 -0.000006 -0.000018
11 H 3.337584 4.705293 -0.334038 0.000002 0.000012 0.000032
12 H 5.727073 0.637647 -0.550459 0.000296 -0.000006 -0.000238
13 H 3.460877 -3.435965 -0.338480 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 6256.0 date: Tue Dec 13 14:02:03 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11838E-06
Largest S eigenvalue : 6.77852E-06
Time after variat. SCF: 1430.0
Time prior to 1st pass: 1430.0
Resetting Diis
Total DFT energy = -382.252761484854
One electron energy = -1198.338446438479
Coulomb energy = 530.850892018989
Exchange-Corr. energy = -51.868631311943
Nuclear repulsion energy = 337.103424246580
Numeric. integr. density = 57.999996651931
Total iterative time = 6.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000009 0.000008 -0.000007
2 C -1.549718 0.523991 0.099571 -0.000035 -0.000018 0.000021
3 C -0.271209 2.795395 -0.014811 -0.000045 -0.000003 0.000038
4 C 2.372044 2.904612 -0.247829 0.000017 -0.000043 -0.000028
5 C 3.682685 0.624711 -0.361041 0.000116 -0.000137 0.000016
6 C 2.416479 -1.675367 -0.248322 -0.001295 0.001188 0.000048
7 C -0.278024 -1.902289 -0.010477 -0.000121 0.000291 0.000004
8 O -1.444987 -3.987540 0.094518 0.000039 -0.000019 0.000006
9 H -4.739249 2.184429 0.379011 -0.000008 0.000008 0.000000
10 H -1.353678 4.544499 0.078430 -0.000002 -0.000003 -0.000011
11 H 3.337584 4.705293 -0.334038 -0.000001 0.000002 0.000001
12 H 5.727073 0.637647 -0.540459 0.000013 0.000001 0.000006
13 H 3.470877 -3.435965 -0.338480 0.001331 -0.001274 -0.000093
atom: 13 xyz: 1(-) wall time: 6324.4 date: Tue Dec 13 14:03:11 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12007E-06
Largest S eigenvalue : 6.77750E-06
Time after variat. SCF: 1444.0
Time prior to 1st pass: 1444.0
Resetting Diis
Total DFT energy = -382.252761986681
One electron energy = -1198.403105946561
Coulomb energy = 530.884367046323
Exchange-Corr. energy = -51.870513354117
Nuclear repulsion energy = 337.136490267673
Numeric. integr. density = 57.999997750585
Total iterative time = 6.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000013 -0.000032 -0.000008
2 C -1.549718 0.523991 0.099571 0.000073 0.000043 0.000003
3 C -0.271209 2.795395 -0.014811 -0.000018 0.000005 0.000036
4 C 2.372044 2.904612 -0.247829 0.000008 0.000014 -0.000038
5 C 3.682685 0.624711 -0.361041 -0.000101 0.000163 0.000037
6 C 2.416479 -1.675367 -0.248322 0.001272 -0.001192 -0.000129
7 C -0.278024 -1.902289 -0.010477 0.000103 -0.000336 -0.000024
8 O -1.444987 -3.987540 0.094518 -0.000044 0.000025 0.000020
9 H -4.739249 2.184429 0.379011 0.000005 0.000003 -0.000000
10 H -1.353678 4.544499 0.078430 0.000001 -0.000009 -0.000011
11 H 3.337584 4.705293 -0.334038 -0.000007 0.000014 -0.000001
12 H 5.727073 0.637647 -0.540459 -0.000005 -0.000016 0.000014
13 H 3.450877 -3.435965 -0.338480 -0.001300 0.001319 0.000100
atom: 13 xyz: 2(+) wall time: 6395.4 date: Tue Dec 13 14:04:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11856E-06
Largest S eigenvalue : 6.77891E-06
Time after variat. SCF: 1458.0
Time prior to 1st pass: 1458.0
Resetting Diis
Total DFT energy = -382.252754636562
One electron energy = -1198.413718206945
Coulomb energy = 530.890903431734
Exchange-Corr. energy = -51.871368801611
Nuclear repulsion energy = 337.141428940260
Numeric. integr. density = 57.999997127670
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000007 -0.000013 -0.000008
2 C -1.549718 0.523991 0.099571 0.000018 0.000021 0.000012
3 C -0.271209 2.795395 -0.014811 -0.000031 0.000008 0.000037
4 C 2.372044 2.904612 -0.247829 -0.000036 -0.000042 -0.000029
5 C 3.682685 0.624711 -0.361041 0.000176 -0.000175 0.000012
6 C 2.416479 -1.675367 -0.248322 0.001215 -0.002541 -0.000146
7 C -0.278024 -1.902289 -0.010477 -0.000041 -0.000022 -0.000007
8 O -1.444987 -3.987540 0.094518 0.000001 0.000025 0.000013
9 H -4.739249 2.184429 0.379011 -0.000003 0.000006 0.000000
10 H -1.353678 4.544499 0.078430 0.000002 -0.000009 -0.000011
11 H 3.337584 4.705293 -0.334038 0.000002 -0.000007 -0.000001
12 H 5.727073 0.637647 -0.540459 -0.000005 0.000001 0.000011
13 H 3.460877 -3.425965 -0.338480 -0.001304 0.002747 0.000117
atom: 13 xyz: 2(-) wall time: 6483.6 date: Tue Dec 13 14:05:50 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11989E-06
Largest S eigenvalue : 6.77711E-06
Time after variat. SCF: 1473.7
Time prior to 1st pass: 1473.7
Resetting Diis
Total DFT energy = -382.252754950387
One electron energy = -1198.327980180927
Coulomb energy = 530.844425731617
Exchange-Corr. energy = -51.867781574332
Nuclear repulsion energy = 337.098581073256
Numeric. integr. density = 57.999997303836
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000002 -0.000011 -0.000007
2 C -1.549718 0.523991 0.099571 0.000019 0.000004 0.000012
3 C -0.271209 2.795395 -0.014811 -0.000033 -0.000006 0.000037
4 C 2.372044 2.904612 -0.247829 0.000061 0.000013 -0.000037
5 C 3.682685 0.624711 -0.361041 -0.000158 0.000196 0.000041
6 C 2.416479 -1.675367 -0.248322 -0.001192 0.002499 0.000062
7 C -0.278024 -1.902289 -0.010477 0.000017 -0.000023 -0.000013
8 O -1.444987 -3.987540 0.094518 -0.000004 -0.000017 0.000013
9 H -4.739249 2.184429 0.379011 -0.000001 0.000005 0.000000
10 H -1.353678 4.544499 0.078430 -0.000003 -0.000003 -0.000011
11 H 3.337584 4.705293 -0.334038 -0.000009 0.000023 0.000000
12 H 5.727073 0.637647 -0.540459 0.000013 -0.000016 0.000009
13 H 3.460877 -3.445965 -0.338480 0.001291 -0.002664 -0.000107
atom: 13 xyz: 3(+) wall time: 6577.0 date: Tue Dec 13 14:07:24 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11940E-06
Largest S eigenvalue : 6.77803E-06
Time after variat. SCF: 1489.5
Time prior to 1st pass: 1489.5
Resetting Diis
Total DFT energy = -382.252767236483
One electron energy = -1198.373286387104
Coulomb energy = 530.868800591758
Exchange-Corr. energy = -51.869622404988
Nuclear repulsion energy = 337.121340963850
Numeric. integr. density = 57.999997258750
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 -0.000001 -0.000015 -0.000015
2 C -1.549718 0.523991 0.099571 0.000030 0.000006 0.000059
3 C -0.271209 2.795395 -0.014811 -0.000035 0.000006 0.000034
4 C 2.372044 2.904612 -0.247829 0.000025 -0.000011 0.000024
5 C 3.682685 0.624711 -0.361041 -0.000005 0.000007 0.000014
6 C 2.416479 -1.675367 -0.248322 0.000071 -0.000080 -0.000313
7 C -0.278024 -1.902289 -0.010477 0.000013 -0.000062 0.000039
8 O -1.444987 -3.987540 0.094518 -0.000006 0.000011 -0.000026
9 H -4.739249 2.184429 0.379011 -0.000003 0.000008 -0.000003
10 H -1.353678 4.544499 0.078430 -0.000003 -0.000001 -0.000013
11 H 3.337584 4.705293 -0.334038 -0.000002 0.000013 0.000012
12 H 5.727073 0.637647 -0.540459 -0.000002 -0.000007 -0.000027
13 H 3.460877 -3.435965 -0.328480 -0.000081 0.000124 0.000216
atom: 13 xyz: 3(-) wall time: 6634.8 date: Tue Dec 13 14:08:21 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11915E-06
Largest S eigenvalue : 6.77809E-06
Time after variat. SCF: 1502.0
Time prior to 1st pass: 1502.0
Resetting Diis
Total DFT energy = -382.252767281108
One electron energy = -1198.368119199592
Coulomb energy = 530.866366214945
Exchange-Corr. energy = -51.869482319613
Nuclear repulsion energy = 337.118468023151
Numeric. integr. density = 57.999997162552
Total iterative time = 4.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.170954 0.460416 0.330180 0.000003 -0.000012 -0.000000
2 C -1.549718 0.523991 0.099571 0.000005 0.000016 -0.000035
3 C -0.271209 2.795395 -0.014811 -0.000031 0.000002 0.000041
4 C 2.372044 2.904612 -0.247829 0.000010 -0.000017 -0.000091
5 C 3.682685 0.624711 -0.361041 0.000024 0.000007 0.000038
6 C 2.416479 -1.675367 -0.248322 -0.000098 0.000119 0.000236
7 C -0.278024 -1.902289 -0.010477 -0.000040 -0.000008 -0.000059
8 O -1.444987 -3.987540 0.094518 0.000007 0.000006 0.000052
9 H -4.739249 2.184429 0.379011 -0.000001 0.000006 0.000004
10 H -1.353678 4.544499 0.078430 -0.000000 -0.000006 -0.000008
11 H 3.337584 4.705293 -0.334038 -0.000006 0.000006 -0.000013
12 H 5.727073 0.637647 -0.540459 0.000008 -0.000007 0.000048
13 H 3.460877 -3.435965 -0.348480 0.000120 -0.000112 -0.000212
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.3973 -0.1161 -0.0332 -0.2410 -0.0390 0.0186 -0.0407 0.0003
2 -0.1161 0.5713 0.0100 0.0101 -0.1004 -0.0009 -0.0410 0.0019
3 -0.0332 0.0100 0.0256 0.0184 0.0035 -0.0332 0.0040 -0.0000
4 -0.2410 0.0101 0.0184 0.6031 0.0522 -0.0430 -0.1735 -0.1252
5 -0.0390 -0.1004 0.0035 0.0522 0.6682 -0.0050 -0.0531 -0.3017
6 0.0186 -0.0009 -0.0332 -0.0430 -0.0050 0.1176 0.0111 0.0112
7 -0.0407 -0.0410 0.0040 -0.1735 -0.0531 0.0111 0.6673 -0.0061
8 0.0003 0.0019 -0.0000 -0.1252 -0.3017 0.0112 -0.0061 0.6836
9 0.0047 0.0039 0.0035 0.0122 0.0047 -0.0493 -0.0511 -0.0007
10 -0.0068 0.0043 0.0012 -0.0164 -0.0684 0.0021 -0.3035 0.0149
11 0.0018 -0.0044 -0.0001 -0.0335 0.0158 0.0029 -0.0311 -0.1080
12 0.0010 -0.0002 0.0067 0.0037 0.0086 0.0068 0.0230 -0.0022
13 -0.0056 -0.0014 0.0004 0.0016 0.0126 -0.0005 -0.0393 0.0226
14 -0.0133 0.0015 0.0012 0.0074 -0.0409 -0.0006 0.0567 0.0110
15 -0.0005 0.0002 -0.0008 -0.0005 -0.0020 -0.0036 0.0061 -0.0011
16 0.0145 0.0004 -0.0009 -0.0307 0.0335 0.0029 -0.0239 -0.0004
17 0.0089 -0.0076 -0.0008 0.0216 0.0312 -0.0019 -0.0260 -0.0126
18 -0.0016 0.0001 0.0043 0.0038 -0.0035 0.0021 0.0025 0.0003
19 -0.0510 0.0397 0.0050 -0.1235 0.0275 0.0046 0.0503 0.0036
20 -0.0025 0.0006 0.0002 0.0669 -0.1587 -0.0058 -0.0234 -0.0444
21 0.0050 -0.0036 0.0058 0.0046 -0.0027 -0.0708 -0.0047 -0.0002
22 0.0143 0.0011 -0.0016 0.0084 -0.0056 0.0009 -0.0057 0.0052
23 0.0064 0.0064 -0.0006 -0.0219 -0.0860 0.0020 0.0154 0.0075
24 -0.0016 -0.0001 -0.0032 0.0010 0.0007 0.0183 0.0011 -0.0005
25 -0.0806 0.1046 0.0067 -0.0231 0.0492 0.0019 0.0029 0.0017
26 0.1552 -0.4722 -0.0133 -0.0006 -0.0063 0.0001 -0.0061 0.0048
27 0.0056 -0.0085 -0.0038 0.0043 -0.0046 -0.0012 -0.0002 0.0002
28 0.0045 -0.0009 -0.0008 0.0049 -0.0087 -0.0001 -0.1234 0.1090
29 0.0001 0.0029 -0.0000 0.0222 -0.0228 -0.0019 0.1097 -0.2406
30 -0.0004 0.0001 -0.0048 -0.0008 0.0000 0.0040 0.0083 -0.0093
31 -0.0021 -0.0016 0.0003 -0.0037 0.0029 0.0006 -0.0101 -0.0295
32 -0.0005 -0.0002 0.0000 0.0003 0.0021 -0.0000 0.0024 0.0016
33 -0.0001 0.0002 0.0017 0.0006 -0.0001 0.0027 0.0019 0.0031
34 -0.0005 0.0001 -0.0000 0.0007 -0.0002 0.0000 0.0002 0.0045
35 -0.0000 0.0003 0.0000 0.0002 -0.0011 -0.0000 0.0011 -0.0047
36 -0.0006 -0.0000 -0.0007 0.0000 -0.0003 0.0008 0.0009 0.0002
37 -0.0011 0.0020 0.0000 -0.0054 -0.0030 0.0009 -0.0014 -0.0004
38 0.0004 -0.0001 -0.0000 -0.0001 0.0008 0.0000 0.0001 0.0007
39 -0.0002 -0.0002 -0.0007 0.0012 -0.0005 0.0047 -0.0002 0.0002
9 10 11 12 13 14 15 16
1 0.0047 -0.0068 0.0018 0.0010 -0.0056 -0.0133 -0.0005 0.0145
2 0.0039 0.0043 -0.0044 -0.0002 -0.0014 0.0015 0.0002 0.0004
3 0.0035 0.0012 -0.0001 0.0067 0.0004 0.0012 -0.0008 -0.0009
4 0.0122 -0.0164 -0.0335 0.0037 0.0016 0.0074 -0.0005 -0.0307
5 0.0047 -0.0684 0.0158 0.0086 0.0126 -0.0409 -0.0020 0.0335
6 -0.0493 0.0021 0.0029 0.0068 -0.0005 -0.0006 -0.0036 0.0029
7 -0.0511 -0.3035 -0.0311 0.0230 -0.0393 0.0567 0.0061 -0.0239
8 -0.0007 0.0149 -0.1080 -0.0022 0.0226 0.0110 -0.0011 -0.0004
9 0.1079 0.0228 0.0028 -0.0470 0.0042 -0.0050 0.0084 0.0019
10 0.0228 0.6303 0.0326 -0.0496 -0.1659 0.0714 0.0100 0.0369
11 0.0028 0.0326 0.7035 -0.0028 0.1176 -0.2694 -0.0107 -0.0173
12 -0.0470 -0.0496 -0.0028 0.0896 0.0101 -0.0061 -0.0503 -0.0023
13 0.0042 -0.1659 0.1176 0.0101 0.6993 -0.0043 -0.0521 -0.1723
14 -0.0050 0.0714 -0.2694 -0.0061 -0.0043 0.6500 0.0001 -0.0678
15 0.0084 0.0100 -0.0107 -0.0503 -0.0521 0.0001 0.1181 0.0111
16 0.0019 0.0369 -0.0173 -0.0023 -0.1723 -0.0678 0.0111 0.5937
17 0.0023 0.0182 -0.0620 -0.0015 -0.1164 -0.2867 0.0104 -0.0046
18 -0.0031 -0.0027 0.0014 0.0108 0.0109 0.0066 -0.0475 -0.0437
19 -0.0044 -0.0338 0.0297 0.0025 -0.0147 -0.0626 0.0015 -0.2331
20 0.0021 0.0312 -0.0083 -0.0027 -0.0324 0.0293 0.0028 -0.0032
21 0.0007 0.0027 -0.0025 -0.0054 0.0014 0.0049 0.0011 0.0146
22 0.0008 0.0024 -0.0096 -0.0002 -0.0033 0.0129 0.0007 -0.0419
23 -0.0014 -0.0120 -0.0038 0.0011 0.0031 -0.0008 -0.0003 -0.0399
24 0.0038 -0.0003 0.0007 -0.0004 0.0007 -0.0007 0.0047 0.0053
25 -0.0003 -0.0008 -0.0004 -0.0000 0.0007 -0.0003 0.0000 -0.0004
26 0.0005 -0.0005 -0.0008 0.0000 -0.0004 -0.0005 0.0000 0.0012
27 -0.0003 -0.0001 -0.0003 -0.0013 -0.0004 0.0000 0.0008 0.0006
28 0.0085 -0.0120 0.0302 0.0010 -0.0064 0.0002 0.0009 0.0006
29 -0.0094 -0.0013 0.0028 0.0001 0.0005 0.0020 -0.0000 -0.0005
30 -0.0266 0.0019 -0.0027 -0.0004 0.0009 -0.0001 0.0042 -0.0002
31 0.0006 -0.1181 -0.1130 0.0092 0.0114 0.0151 -0.0013 -0.0009
32 -0.0002 -0.1134 -0.2677 0.0102 -0.0170 -0.0189 0.0015 0.0054
33 -0.0032 0.0090 0.0096 -0.0149 -0.0017 0.0000 -0.0030 0.0010
34 0.0004 -0.0135 -0.0034 0.0012 -0.3158 -0.0010 0.0252 -0.0143
35 -0.0001 0.0283 0.0059 -0.0025 -0.0013 -0.0597 0.0001 -0.0297
36 0.0052 0.0019 -0.0006 -0.0001 0.0247 0.0002 -0.0304 0.0023
37 0.0001 0.0004 -0.0029 0.0005 0.0109 -0.0150 -0.0011 -0.1283
38 -0.0000 -0.0049 -0.0028 0.0004 0.0167 -0.0185 -0.0014 0.1204
39 -0.0003 0.0008 0.0003 0.0058 -0.0014 -0.0000 -0.0012 0.0085
17 18 19 20 21 22 23 24
1 0.0089 -0.0016 -0.0510 -0.0025 0.0050 0.0143 0.0064 -0.0016
2 -0.0076 0.0001 0.0397 0.0006 -0.0036 0.0011 0.0064 -0.0001
3 -0.0008 0.0043 0.0050 0.0002 0.0058 -0.0016 -0.0006 -0.0032
4 0.0216 0.0038 -0.1235 0.0669 0.0046 0.0084 -0.0219 0.0010
5 0.0312 -0.0035 0.0275 -0.1587 -0.0027 -0.0056 -0.0860 0.0007
6 -0.0019 0.0021 0.0046 -0.0058 -0.0708 0.0009 0.0020 0.0183
7 -0.0260 0.0025 0.0503 -0.0234 -0.0047 -0.0057 0.0154 0.0011
8 -0.0126 0.0003 0.0036 -0.0444 -0.0002 0.0052 0.0075 -0.0005
9 0.0023 -0.0031 -0.0044 0.0021 0.0007 0.0008 -0.0014 0.0038
10 0.0182 -0.0027 -0.0338 0.0312 0.0027 0.0024 -0.0120 -0.0003
11 -0.0620 0.0014 0.0297 -0.0083 -0.0025 -0.0096 -0.0038 0.0007
12 -0.0015 0.0108 0.0025 -0.0027 -0.0054 -0.0002 0.0011 -0.0004
13 -0.1164 0.0109 -0.0147 -0.0324 0.0014 -0.0033 0.0031 0.0007
14 -0.2867 0.0066 -0.0626 0.0293 0.0049 0.0129 -0.0008 -0.0007
15 0.0104 -0.0475 0.0015 0.0028 0.0011 0.0007 -0.0003 0.0047
16 -0.0046 -0.0437 -0.2331 -0.0032 0.0146 -0.0419 -0.0399 0.0053
17 0.7187 -0.0002 0.0322 -0.1240 -0.0027 -0.0592 -0.0081 0.0052
18 -0.0002 0.1041 0.0147 0.0003 -0.0669 0.0053 0.0036 0.0170
19 0.0322 0.0147 0.6046 0.1021 -0.0375 -0.1821 -0.1630 0.0103
20 -0.1240 0.0003 0.1021 0.6843 -0.0097 -0.1627 -0.3777 0.0148
21 -0.0027 -0.0669 -0.0375 -0.0097 0.1826 0.0105 0.0147 -0.0662
22 -0.0592 0.0053 -0.1821 -0.1627 0.0105 0.2037 0.2173 -0.0155
23 -0.0081 0.0036 -0.1630 -0.3777 0.0147 0.2173 0.4631 -0.0196
24 0.0052 0.0170 0.0103 0.0148 -0.0662 -0.0155 -0.0196 0.0320
25 0.0025 0.0001 -0.0074 -0.0042 0.0008 0.0015 -0.0016 -0.0001
26 -0.0005 -0.0001 -0.0019 0.0022 0.0002 0.0012 0.0003 -0.0001
27 0.0003 0.0004 0.0008 0.0004 0.0014 -0.0002 -0.0002 0.0001
28 -0.0018 -0.0001 -0.0014 -0.0019 0.0007 0.0002 -0.0014 -0.0001
29 0.0003 0.0000 -0.0066 0.0001 0.0006 0.0006 -0.0031 -0.0000
30 0.0002 -0.0003 0.0008 0.0002 0.0062 -0.0001 0.0003 -0.0011
31 0.0022 0.0005 -0.0012 0.0008 0.0001 0.0003 -0.0006 -0.0001
32 -0.0023 -0.0005 0.0003 -0.0002 -0.0000 -0.0005 -0.0002 0.0000
33 -0.0003 0.0049 0.0006 0.0008 0.0001 -0.0006 -0.0009 -0.0004
34 0.0027 0.0014 0.0034 -0.0033 0.0003 -0.0019 -0.0010 0.0001
35 0.0042 0.0026 -0.0000 -0.0050 0.0000 -0.0012 0.0004 0.0001
36 0.0006 0.0012 0.0010 0.0007 0.0061 -0.0003 -0.0006 -0.0005
37 0.1190 0.0088 -0.0112 0.0313 0.0014 0.0042 -0.0022 -0.0007
38 -0.2520 -0.0104 -0.0029 0.0001 0.0003 0.0002 0.0021 -0.0000
39 -0.0099 -0.0274 0.0026 -0.0027 0.0049 -0.0007 0.0003 -0.0039
25 26 27 28 29 30 31 32
1 -0.0806 0.1552 0.0056 0.0045 0.0001 -0.0004 -0.0021 -0.0005
2 0.1046 -0.4722 -0.0085 -0.0009 0.0029 0.0001 -0.0016 -0.0002
3 0.0067 -0.0133 -0.0038 -0.0008 -0.0000 -0.0048 0.0003 0.0000
4 -0.0231 -0.0006 0.0043 0.0049 0.0222 -0.0008 -0.0037 0.0003
5 0.0492 -0.0063 -0.0046 -0.0087 -0.0228 0.0000 0.0029 0.0021
6 0.0019 0.0001 -0.0012 -0.0001 -0.0019 0.0040 0.0006 -0.0000
7 0.0029 -0.0061 -0.0002 -0.1234 0.1097 0.0083 -0.0101 0.0024
8 0.0017 0.0048 0.0002 0.1090 -0.2406 -0.0093 -0.0295 0.0016
9 -0.0003 0.0005 -0.0003 0.0085 -0.0094 -0.0266 0.0006 -0.0002
10 -0.0008 -0.0005 -0.0001 -0.0120 -0.0013 0.0019 -0.1181 -0.1134
11 -0.0004 -0.0008 -0.0003 0.0302 0.0028 -0.0027 -0.1130 -0.2677
12 -0.0000 0.0000 -0.0013 0.0010 0.0001 -0.0004 0.0092 0.0102
13 0.0007 -0.0004 -0.0004 -0.0064 0.0005 0.0009 0.0114 -0.0170
14 -0.0003 -0.0005 0.0000 0.0002 0.0020 -0.0001 0.0151 -0.0189
15 0.0000 0.0000 0.0008 0.0009 -0.0000 0.0042 -0.0013 0.0015
16 -0.0004 0.0012 0.0006 0.0006 -0.0005 -0.0002 -0.0009 0.0054
17 0.0025 -0.0005 0.0003 -0.0018 0.0003 0.0002 0.0022 -0.0023
18 0.0001 -0.0001 0.0004 -0.0001 0.0000 -0.0003 0.0005 -0.0005
19 -0.0074 -0.0019 0.0008 -0.0014 -0.0066 0.0008 -0.0012 0.0003
20 -0.0042 0.0022 0.0004 -0.0019 0.0001 0.0002 0.0008 -0.0002
21 0.0008 0.0002 0.0014 0.0007 0.0006 0.0062 0.0001 -0.0000
22 0.0015 0.0012 -0.0002 0.0002 0.0006 -0.0001 0.0003 -0.0005
23 -0.0016 0.0003 -0.0002 -0.0014 -0.0031 0.0003 -0.0006 -0.0002
24 -0.0001 -0.0001 0.0001 -0.0001 -0.0000 -0.0011 -0.0001 0.0000
25 0.1074 -0.1491 -0.0094 -0.0001 -0.0024 0.0001 0.0004 0.0001
26 -0.1491 0.4737 0.0128 0.0006 -0.0008 0.0000 -0.0002 -0.0000
27 -0.0094 0.0128 0.0035 0.0001 0.0002 0.0009 -0.0000 -0.0000
28 -0.0001 0.0006 0.0001 0.1322 -0.1237 -0.0099 0.0011 -0.0008
29 -0.0024 -0.0008 0.0002 -0.1237 0.2586 0.0108 0.0006 0.0008
30 0.0001 0.0000 0.0009 -0.0099 0.0108 0.0200 -0.0003 0.0001
31 0.0004 -0.0002 -0.0000 0.0011 0.0006 -0.0003 0.1216 0.1236
32 0.0001 -0.0000 -0.0000 -0.0008 0.0008 0.0001 0.1236 0.2855
33 -0.0001 -0.0000 -0.0002 -0.0003 -0.0003 -0.0026 -0.0096 -0.0114
34 0.0002 0.0001 -0.0000 -0.0013 0.0004 0.0002 0.0010 0.0009
35 -0.0002 0.0000 0.0000 0.0014 0.0002 -0.0001 -0.0007 0.0015
36 -0.0002 0.0001 -0.0000 0.0000 0.0001 0.0008 -0.0006 -0.0003
37 -0.0007 0.0002 0.0000 -0.0001 0.0003 -0.0000 0.0003 -0.0006
38 -0.0001 0.0001 0.0000 0.0003 -0.0003 -0.0000 0.0006 -0.0015
39 -0.0001 0.0001 -0.0004 -0.0002 0.0003 -0.0003 0.0002 0.0003
33 34 35 36 37 38 39
1 -0.0001 -0.0005 -0.0000 -0.0006 -0.0011 0.0004 -0.0002
2 0.0002 0.0001 0.0003 -0.0000 0.0020 -0.0001 -0.0002
3 0.0017 -0.0000 0.0000 -0.0007 0.0000 -0.0000 -0.0007
4 0.0006 0.0007 0.0002 0.0000 -0.0054 -0.0001 0.0012
5 -0.0001 -0.0002 -0.0011 -0.0003 -0.0030 0.0008 -0.0005
6 0.0027 0.0000 -0.0000 0.0008 0.0009 0.0000 0.0047
7 0.0019 0.0002 0.0011 0.0009 -0.0014 0.0001 -0.0002
8 0.0031 0.0045 -0.0047 0.0002 -0.0004 0.0007 0.0002
9 -0.0032 0.0004 -0.0001 0.0052 0.0001 -0.0000 -0.0003
10 0.0090 -0.0135 0.0283 0.0019 0.0004 -0.0049 0.0008
11 0.0096 -0.0034 0.0059 -0.0006 -0.0029 -0.0028 0.0003
12 -0.0149 0.0012 -0.0025 -0.0001 0.0005 0.0004 0.0058
13 -0.0017 -0.3158 -0.0013 0.0247 0.0109 0.0167 -0.0014
14 0.0000 -0.0010 -0.0597 0.0002 -0.0150 -0.0185 -0.0000
15 -0.0030 0.0252 0.0001 -0.0304 -0.0011 -0.0014 -0.0012
16 0.0010 -0.0143 -0.0297 0.0023 -0.1283 0.1204 0.0085
17 -0.0003 0.0027 0.0042 0.0006 0.1190 -0.2520 -0.0099
18 0.0049 0.0014 0.0026 0.0012 0.0088 -0.0104 -0.0274
19 0.0006 0.0034 -0.0000 0.0010 -0.0112 -0.0029 0.0026
20 0.0008 -0.0033 -0.0050 0.0007 0.0313 0.0001 -0.0027
21 0.0001 0.0003 0.0000 0.0061 0.0014 0.0003 0.0049
22 -0.0006 -0.0019 -0.0012 -0.0003 0.0042 0.0002 -0.0007
23 -0.0009 -0.0010 0.0004 -0.0006 -0.0022 0.0021 0.0003
24 -0.0004 0.0001 0.0001 -0.0005 -0.0007 -0.0000 -0.0039
25 -0.0001 0.0002 -0.0002 -0.0002 -0.0007 -0.0001 -0.0001
26 -0.0000 0.0001 0.0000 0.0001 0.0002 0.0001 0.0001
27 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0004
28 -0.0003 -0.0013 0.0014 0.0000 -0.0001 0.0003 -0.0002
29 -0.0003 0.0004 0.0002 0.0001 0.0003 -0.0003 0.0003
30 -0.0026 0.0002 -0.0001 0.0008 -0.0000 -0.0000 -0.0003
31 -0.0096 0.0010 -0.0007 -0.0006 0.0003 0.0006 0.0002
32 -0.0114 0.0009 0.0015 -0.0003 -0.0006 -0.0015 0.0003
33 0.0170 -0.0004 0.0001 -0.0033 0.0001 -0.0000 0.0012
34 -0.0004 0.3408 0.0012 -0.0283 0.0009 -0.0009 -0.0005
35 0.0001 0.0012 0.0567 -0.0001 0.0008 0.0008 -0.0000
36 -0.0033 -0.0283 -0.0001 0.0247 -0.0004 0.0001 -0.0037
37 0.0001 0.0009 0.0008 -0.0004 0.1316 -0.1297 -0.0098
38 -0.0000 -0.0009 0.0008 0.0001 -0.1297 0.2706 0.0115
39 0.0012 -0.0005 -0.0000 -0.0037 -0.0098 0.0115 0.0214
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.5011 [ -7.2102]
d_dipole_x/ = 0.0875 [ 0.4205]
d_dipole_x/ = 0.1069 [ 0.5134]
d_dipole_x/ = 1.3563 [ 6.5147]
d_dipole_x/ = -0.5269 [ -2.5306]
d_dipole_x/ = -0.1157 [ -0.5559]
d_dipole_x/ = 0.2607 [ 1.2521]
d_dipole_x/ = 0.0131 [ 0.0628]
d_dipole_x/ = -0.0184 [ -0.0884]
d_dipole_x/ = -0.3761 [ -1.8066]
d_dipole_x/ = 0.0634 [ 0.3045]
d_dipole_x/ = 0.0501 [ 0.2407]
d_dipole_x/ = 0.0175 [ 0.0842]
d_dipole_x/ = -0.2210 [ -1.0617]
d_dipole_x/ = -0.0691 [ -0.3317]
d_dipole_x/ = -0.2378 [ -1.1421]
d_dipole_x/ = 0.1228 [ 0.5900]
d_dipole_x/ = -0.0222 [ -0.1068]
d_dipole_x/ = 0.4627 [ 2.2226]
d_dipole_x/ = 1.0467 [ 5.0277]
d_dipole_x/ = -0.0357 [ -0.1716]
d_dipole_x/ = -0.8295 [ -3.9841]
d_dipole_x/ = -0.7758 [ -3.7262]
d_dipole_x/ = 0.0298 [ 0.1432]
d_dipole_x/ = 0.3036 [ 1.4585]
d_dipole_x/ = 0.0506 [ 0.2432]
d_dipole_x/ = -0.0328 [ -0.1576]
d_dipole_x/ = -0.0811 [ -0.3894]
d_dipole_x/ = 0.1693 [ 0.8130]
d_dipole_x/ = 0.0169 [ 0.0814]
d_dipole_x/ = -0.0295 [ -0.1418]
d_dipole_x/ = -0.1054 [ -0.5060]
d_dipole_x/ = -0.0024 [ -0.0114]
d_dipole_x/ = -0.2658 [ -1.2765]
d_dipole_x/ = 0.0057 [ 0.0272]
d_dipole_x/ = 0.0060 [ 0.0290]
d_dipole_x/ = -0.0321 [ -0.1544]
d_dipole_x/ = 0.1092 [ 0.5244]
d_dipole_x/ = 0.0045 [ 0.0214]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0922 [ 0.4428]
d_dipole_y/ = -0.0936 [ -0.4497]
d_dipole_y/ = -0.0162 [ -0.0779]
d_dipole_y/ = 0.1965 [ 0.9440]
d_dipole_y/ = -0.5055 [ -2.4282]
d_dipole_y/ = -0.0095 [ -0.0458]
d_dipole_y/ = 0.2049 [ 0.9842]
d_dipole_y/ = 0.1879 [ 0.9025]
d_dipole_y/ = 0.0272 [ 0.1304]
d_dipole_y/ = -0.1011 [ -0.4857]
d_dipole_y/ = -0.3879 [ -1.8632]
d_dipole_y/ = -0.0260 [ -0.1247]
d_dipole_y/ = 0.1067 [ 0.5124]
d_dipole_y/ = 0.5303 [ 2.5472]
d_dipole_y/ = -0.0418 [ -0.2006]
d_dipole_y/ = -0.6688 [ -3.2124]
d_dipole_y/ = -0.1869 [ -0.8975]
d_dipole_y/ = 0.0401 [ 0.1927]
d_dipole_y/ = 0.9105 [ 4.3734]
d_dipole_y/ = 1.6801 [ 8.0699]
d_dipole_y/ = -0.0682 [ -0.3275]
d_dipole_y/ = -0.7409 [ -3.5586]
d_dipole_y/ = -1.8045 [ -8.6674]
d_dipole_y/ = 0.0595 [ 0.2857]
d_dipole_y/ = -0.0266 [ -0.1280]
d_dipole_y/ = 0.0435 [ 0.2088]
d_dipole_y/ = -0.0094 [ -0.0451]
d_dipole_y/ = 0.1101 [ 0.5289]
d_dipole_y/ = -0.1714 [ -0.8231]
d_dipole_y/ = 0.0016 [ 0.0078]
d_dipole_y/ = -0.1072 [ -0.5148]
d_dipole_y/ = -0.1733 [ -0.8323]
d_dipole_y/ = -0.0215 [ -0.1031]
d_dipole_y/ = -0.0034 [ -0.0165]
d_dipole_y/ = 0.0828 [ 0.3979]
d_dipole_y/ = -0.0083 [ -0.0397]
d_dipole_y/ = 0.1010 [ 0.4849]
d_dipole_y/ = -0.1632 [ -0.7840]
d_dipole_y/ = 0.0104 [ 0.0499]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.1015 [ 0.4874]
d_dipole_z/ = -0.0079 [ -0.0379]
d_dipole_z/ = -0.3296 [ -1.5831]
d_dipole_z/ = -0.1235 [ -0.5930]
d_dipole_z/ = 0.0469 [ 0.2254]
d_dipole_z/ = -0.0421 [ -0.2022]
d_dipole_z/ = -0.0447 [ -0.2149]
d_dipole_z/ = -0.0017 [ -0.0082]
d_dipole_z/ = -0.2395 [ -1.1504]
d_dipole_z/ = 0.0072 [ 0.0347]
d_dipole_z/ = -0.0054 [ -0.0261]
d_dipole_z/ = -0.3009 [ -1.4454]
d_dipole_z/ = -0.0208 [ -0.0997]
d_dipole_z/ = 0.0189 [ 0.0909]
d_dipole_z/ = -0.2027 [ -0.9737]
d_dipole_z/ = -0.0065 [ -0.0314]
d_dipole_z/ = -0.0110 [ -0.0527]
d_dipole_z/ = -0.3242 [ -1.5574]
d_dipole_z/ = -0.0362 [ -0.1740]
d_dipole_z/ = -0.0938 [ -0.4505]
d_dipole_z/ = 0.0640 [ 0.3072]
d_dipole_z/ = 0.0318 [ 0.1528]
d_dipole_z/ = 0.0696 [ 0.3344]
d_dipole_z/ = -0.4870 [ -2.3391]
d_dipole_z/ = -0.0016 [ -0.0077]
d_dipole_z/ = -0.0043 [ -0.0206]
d_dipole_z/ = 0.2886 [ 1.3860]
d_dipole_z/ = 0.0190 [ 0.0914]
d_dipole_z/ = -0.0146 [ -0.0701]
d_dipole_z/ = 0.1385 [ 0.6650]
d_dipole_z/ = 0.0179 [ 0.0860]
d_dipole_z/ = 0.0095 [ 0.0457]
d_dipole_z/ = 0.1715 [ 0.8239]
d_dipole_z/ = 0.0350 [ 0.1680]
d_dipole_z/ = -0.0003 [ -0.0014]
d_dipole_z/ = 0.1334 [ 0.6409]
d_dipole_z/ = 0.0161 [ 0.0774]
d_dipole_z/ = -0.0093 [ -0.0448]
d_dipole_z/ = 0.1493 [ 0.7171]
triangle hessian written to
/dtemp/bylaska/SNWC/tntjob_66801/dft-b3lyp-C6H5O2-66801.hess
derivative dipole written to
/dtemp/bylaska/SNWC/tntjob_66801/dft-b3lyp-C6H5O2-66801.fd_ddipole
Deleting state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_66801/dft-b3lyp-C6H5O2-66801.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
--------------------------------------------------------------------------
O 1 -4.1709539D+00 4.6041621D-01 3.3017963D-01 1.5994910D+01
C 2 -1.5497183D+00 5.2399087D-01 9.9570805D-02 1.2000000D+01
C 3 -2.7120869D-01 2.7953954D+00 -1.4810980D-02 1.2000000D+01
C 4 2.3720438D+00 2.9046115D+00 -2.4782910D-01 1.2000000D+01
C 5 3.6826852D+00 6.2471132D-01 -3.6104141D-01 1.2000000D+01
C 6 2.4164786D+00 -1.6753673D+00 -2.4832222D-01 1.2000000D+01
C 7 -2.7802407D-01 -1.9022894D+00 -1.0476834D-02 1.2000000D+01
O 8 -1.4449875D+00 -3.9875403D+00 9.4517942D-02 1.5994910D+01
H 9 -4.7392489D+00 2.1844291D+00 3.7901074D-01 1.0078250D+00
H 10 -1.3536781D+00 4.5444987D+00 7.8429986D-02 1.0078250D+00
H 11 3.3375844D+00 4.7052929D+00 -3.3403837D-01 1.0078250D+00
H 12 5.7270729D+00 6.3764702D-01 -5.4045878D-01 1.0078250D+00
H 13 3.4608769D+00 -3.4359646D+00 -3.3848021D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.48421D+01
2 -7.25794D+00 3.57147D+01
3 -2.07612D+00 6.27010D-01 1.60146D+00
4 -1.73982D+01 7.25489D-01 1.32978D+00 5.02600D+01
5 -2.81673D+00 -7.24920D+00 2.51861D-01 4.34721D+00 5.56826D+01
6 1.33944D+00 -6.18877D-02 -2.39420D+00 -3.58165D+00 -4.15149D-01 9.79834D+00
7 -2.94065D+00 -2.95789D+00 2.86015D-01 -1.44575D+01 -4.42895D+00 9.25466D-01 5.56095D+01
8 2.15945D-02 1.36860D-01 -1.90440D-03 -1.04334D+01 -2.51449D+01 9.35906D-01 -5.07606D-01 5.69705D+01
9 3.39263D-01 2.83902D-01 2.51057D-01 1.01806D+00 3.88410D-01 -4.10472D+00 -4.25678D+00 -5.67638D-02 8.98950D+00
10 -4.90200D-01 3.07830D-01 8.61636D-02 -1.36878D+00 -5.69672D+00 1.78287D-01 -2.52941D+01 1.23839D+00 1.89839D+00 5.25259D+01
11 1.27190D-01 -3.18238D-01 -1.02664D-02 -2.78768D+00 1.31277D+00 2.44521D-01 -2.59093D+00 -9.00054D+00 2.32788D-01 2.71693D+00
12 7.05683D-02 -1.17812D-02 4.83176D-01 3.08737D-01 7.18132D-01 5.67805D-01 1.91570D+00 -1.85260D-01 -3.91451D+00 -4.13044D+00
13 -4.07378D-01 -1.01960D-01 3.04157D-02 1.32892D-01 1.04775D+00 -3.95456D-02 -3.27550D+00 1.88027D+00 3.52354D-01 -1.38253D+01
14 -9.58912D-01 1.10003D-01 8.42394D-02 6.19120D-01 -3.40514D+00 -5.14808D-02 4.72825D+00 9.16425D-01 -4.16566D-01 5.94746D+00
15 -3.44236D-02 1.71314D-02 -5.88094D-02 -3.77835D-02 -1.69760D-01 -2.99381D-01 5.12209D-01 -8.97157D-02 7.04117D-01 8.32327D-01
16 1.04861D+00 3.09896D-02 -6.62660D-02 -2.56129D+00 2.79548D+00 2.41123D-01 -1.99200D+00 -3.70379D-02 1.54626D-01 3.07575D+00
17 6.45717D-01 -5.50302D-01 -5.63038D-02 1.79982D+00 2.60106D+00 -1.60637D-01 -2.16560D+00 -1.05052D+00 1.91382D-01 1.51416D+00
18 -1.18631D-01 8.00469D-03 3.08886D-01 3.13129D-01 -2.87552D-01 1.71918D-01 2.09173D-01 2.65160D-02 -2.59518D-01 -2.23703D-01
19 -3.67900D+00 2.86322D+00 3.61439D-01 -1.02882D+01 2.28800D+00 3.87259D-01 4.18940D+00 3.03122D-01 -3.66612D-01 -2.81899D+00
20 -1.80111D-01 4.67652D-02 1.60251D-02 5.57419D+00 -1.32247D+01 -4.85442D-01 -1.95266D+00 -3.69712D+00 1.75437D-01 2.59596D+00
21 3.63348D-01 -2.56513D-01 4.18366D-01 3.84948D-01 -2.21915D-01 -5.89616D+00 -3.88065D-01 -1.73161D-02 6.03429D-02 2.22737D-01
22 8.95202D-01 6.82947D-02 -9.71412D-02 6.03891D-01 -4.03558D-01 6.39582D-02 -4.11774D-01 3.74900D-01 6.04615D-02 1.72015D-01
23 4.02640D-01 4.01811D-01 -3.59616D-02 -1.58033D+00 -6.20466D+00 1.46135D-01 1.11166D+00 5.41711D-01 -9.81592D-02 -8.68242D-01
24 -1.00504D-01 -5.99097D-03 -1.98104D-01 7.11294D-02 5.08243D-02 1.31749D+00 7.67864D-02 -3.65273D-02 2.71859D-01 -2.43892D-02
25 -2.00786D+01 2.60454D+01 1.68045D+00 -6.63703D+00 1.41497D+01 5.54577D-01 8.21949D-01 4.87895D-01 -8.06734D-02 -2.40968D-01
26 3.86627D+01 -1.17598D+02 -3.32290D+00 -1.77931D-01 -1.80403D+00 1.71411D-02 -1.76737D+00 1.37455D+00 1.53571D-01 -1.39185D-01
27 1.39078D+00 -2.12794D+00 -9.42683D-01 1.24867D+00 -1.32155D+00 -3.45995D-01 -6.42255D-02 5.29841D-02 -7.66423D-02 -3.63381D-02
28 1.13068D+00 -2.26604D-01 -2.04060D-01 1.41838D+00 -2.51496D+00 -2.48836D-02 -3.54848D+01 3.13341D+01 2.43123D+00 -3.43881D+00
29 2.97940D-02 7.26323D-01 -4.88760D-03 6.37918D+00 -6.55772D+00 -5.53257D-01 3.15398D+01 -6.91964D+01 -2.70607D+00 -3.80394D-01
30 -1.06328D-01 1.62838D-02 -1.18752D+00 -2.16621D-01 3.12859D-03 1.13912D+00 2.39728D+00 -2.68804D+00 -7.64732D+00 5.33375D-01
31 -5.19848D-01 -3.97430D-01 8.28741D-02 -1.07624D+00 8.40143D-01 1.65345D-01 -2.90102D+00 -8.48336D+00 1.84918D-01 -3.39499D+01
32 -1.17853D-01 -4.59669D-02 1.08006D-02 7.31657D-02 6.08181D-01 -6.27272D-03 6.84864D-01 4.71302D-01 -6.14599D-02 -3.25959D+01
33 -2.91899D-02 4.13590D-02 4.16197D-01 1.58912D-01 -4.26393D-02 7.84706D-01 5.55470D-01 8.80542D-01 -9.25565D-01 2.58198D+00
34 -1.23345D-01 2.74077D-02 -6.66255D-03 2.08371D-01 -5.79965D-02 1.82055D-03 5.08557D-02 1.28558D+00 1.28753D-01 -3.89598D+00
35 -8.65580D-03 7.25713D-02 4.30721D-04 5.21571D-02 -3.03150D-01 -4.02959D-03 3.27180D-01 -1.36573D+00 -2.55713D-02 8.14141D+00
36 -1.43585D-01 -3.44786D-03 -1.85128D-01 5.26645D-03 -9.43145D-02 2.26261D-01 2.52170D-01 4.53242D-02 1.49755D+00 5.37879D-01
37 -2.69157D-01 5.05307D-01 6.56866D-03 -1.56419D+00 -8.75661D-01 2.60635D-01 -3.92350D-01 -1.16455D-01 2.58050D-02 1.26220D-01
38 1.09074D-01 -2.42597D-02 -9.78547D-03 -1.93597D-02 2.39862D-01 2.71794D-03 2.03726D-02 1.93282D-01 -2.20155D-03 -1.39528D+00
39 -4.56122D-02 -4.37165D-02 -1.84646D-01 3.53360D-01 -1.52934D-01 1.34594D+00 -5.29134D-02 6.03413D-02 -9.88890D-02 2.18884D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.86245D+01
12 -2.29861D-01 7.46957D+00
13 9.80318D+00 8.45789D-01 5.82750D+01
14 -2.24505D+01 -5.07508D-01 -3.57166D-01 5.41649D+01
15 -8.95743D-01 -4.19432D+00 -4.34150D+00 7.07518D-03 9.83898D+00
16 -1.43993D+00 -1.91328D-01 -1.43606D+01 -5.64605D+00 9.23717D-01 4.94765D+01
17 -5.16263D+00 -1.29042D-01 -9.69684D+00 -2.38886D+01 8.64998D-01 -3.84148D-01 5.98944D+01
18 1.20643D-01 9.01585D-01 9.07078D-01 5.49247D-01 -3.95732D+00 -3.63815D+00 -1.73821D-02 8.67465D+00
19 2.47529D+00 2.07313D-01 -1.22409D+00 -5.21479D+00 1.21366D-01 -1.94267D+01 2.68149D+00 1.22877D+00 5.03801D+01
20 -6.89654D-01 -2.28420D-01 -2.70202D+00 2.43833D+00 2.36046D-01 -2.70812D-01 -1.03365D+01 2.60635D-02 8.51248D+00 5.70244D+01
21 -2.07232D-01 -4.54133D-01 1.18364D-01 4.05963D-01 9.08646D-02 1.21752D+00 -2.22094D-01 -5.57429D+00 -3.12765D+00 -8.05866D-01
22 -6.92759D-01 -1.68505D-02 -2.39235D-01 9.32902D-01 5.07495D-02 -3.02457D+00 -4.27511D+00 3.82512D-01 -1.31432D+01 -1.17449D+01
23 -2.74725D-01 7.68992D-02 2.22417D-01 -5.63937D-02 -1.93131D-02 -2.87896D+00 -5.83144D-01 2.56940D-01 -1.17643D+01 -2.72608D+01
24 5.08876D-02 -2.57272D-02 4.78418D-02 -5.32254D-02 3.40327D-01 3.86034D-01 3.78696D-01 1.22971D+00 7.45414D-01 1.06730D+00
25 -1.10051D-01 -1.28013D-02 1.87341D-01 -7.64573D-02 2.84945D-03 -1.01983D-01 7.07587D-01 2.07735D-02 -2.13587D+00 -1.20282D+00
26 -2.16109D-01 1.24530D-02 -1.16481D-01 -1.49173D-01 1.06916D-02 3.43563D-01 -1.48454D-01 -2.99812D-02 -5.59055D-01 6.34762D-01
27 -9.11775D-02 -3.80401D-01 -1.01948D-01 4.78939D-04 2.22443D-01 1.67003D-01 7.52979D-02 1.28368D-01 2.43099D-01 1.18438D-01
28 8.68086D+00 2.88700D-01 -1.83828D+00 4.67504D-02 2.69397D-01 1.83496D-01 -5.24184D-01 -2.44974D-02 -4.16329D-01 -5.43577D-01
29 8.00583D-01 3.22337D-02 1.53011D-01 5.77373D-01 -1.23573D-02 -1.52742D-01 7.40686D-02 1.29635D-02 -1.89781D+00 2.05860D-02
30 -7.89682D-01 -1.04615D-01 2.44876D-01 -2.82341D-02 1.21821D+00 -6.87345D-02 6.66818D-02 -8.69008D-02 2.33895D-01 5.45869D-02
31 -3.24982D+01 2.65509D+00 3.28924D+00 4.34537D+00 -3.70491D-01 -2.45193D-01 6.34488D-01 1.48626D-01 -3.44604D-01 2.39307D-01
32 -7.69865D+01 2.92101D+00 -4.88745D+00 -5.43819D+00 4.32518D-01 1.55357D+00 -6.55193D-01 -1.34781D-01 7.36212D-02 -5.86560D-02
33 2.77285D+00 -4.28288D+00 -4.91923D-01 1.87523D-03 -8.56538D-01 2.90489D-01 -7.52958D-02 1.41114D+00 1.81430D-01 2.34284D-01
34 -9.66347D-01 3.46763D-01 -9.08065D+01 -2.84936D-01 7.25938D+00 -4.12615D+00 7.78454D-01 3.99993D-01 9.71733D-01 -9.58040D-01
35 1.70742D+00 -7.17437D-01 -3.67373D-01 -1.71594D+01 3.92650D-02 -8.54288D+00 1.22111D+00 7.50461D-01 -1.35513D-02 -1.44903D+00
36 -1.71543D-01 -1.49481D-02 7.11280D+00 5.04521D-02 -8.75084D+00 6.67206D-01 1.58222D-01 3.56492D-01 2.77095D-01 1.98613D-01
37 -8.22100D-01 1.37741D-01 3.12225D+00 -4.31268D+00 -3.03617D-01 -3.69060D+01 3.42078D+01 2.53893D+00 -3.21912D+00 9.01314D+00
38 -7.97683D-01 1.24786D-01 4.79218D+00 -5.32197D+00 -4.16239D-01 3.46114D+01 -7.24529D+01 -2.98381D+00 -8.31862D-01 1.81885D-02
39 9.01749D-02 1.66728D+00 -4.13465D-01 -1.22690D-03 -3.45851D-01 2.43255D+00 -2.85531D+00 -7.89115D+00 7.53706D-01 -7.77397D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.52148D+01
22 7.54647D-01 1.27344D+01
23 1.05901D+00 1.35879D+01 2.89516D+01
24 -4.77520D+00 -9.68047D-01 -1.22632D+00 1.99870D+00
25 2.26056D-01 3.68295D-01 -3.88300D-01 -3.08947D-02 1.06591D+02
26 4.91824D-02 3.11283D-01 7.58382D-02 -2.74379D-02 -1.47954D+02 4.70048D+02
27 3.95169D-01 -5.03075D-02 -6.13361D-02 1.74448D-02 -9.34899D+00 1.27275D+01 3.43802D+00
28 1.94356D-01 5.69038D-02 -3.48737D-01 -2.87059D-02 -7.30651D-02 5.50907D-01 8.89771D-02 1.31201D+02
29 1.68927D-01 1.37952D-01 -7.68088D-01 -1.17328D-02 -2.42523D+00 -7.48097D-01 2.16239D-01 -1.22770D+02 2.56606D+02
30 1.77570D+00 -1.53847D-02 7.30978D-02 -2.81013D-01 7.77896D-02 3.37444D-02 9.32461D-01 -9.84709D+00 1.07511D+01 1.98463D+01
31 3.30424D-02 7.24015D-02 -1.42937D-01 -1.68425D-02 3.52641D-01 -1.96243D-01 -4.48624D-02 1.07945D+00 6.43117D-01 -3.28474D-01
32 -6.32560D-03 -1.20943D-01 -5.80206D-02 1.06529D-02 1.42951D-01 -2.60539D-02 -1.29455D-02 -8.40360D-01 8.13533D-01 7.12721D-02
33 1.67888D-02 -1.52211D-01 -2.32002D-01 -1.02339D-01 -9.41348D-02 -1.98160D-03 -1.50746D-01 -2.84701D-01 -2.91057D-01 -2.59050D+00
34 7.35186D-02 -4.67725D-01 -2.60428D-01 2.93916D-02 1.68542D-01 4.96298D-02 -1.89157D-02 -1.29318D+00 4.00500D-01 1.79524D-01
35 3.10003D-03 -3.00013D-01 1.03973D-01 2.61932D-02 -1.81785D-01 2.17857D-02 1.59749D-02 1.41112D+00 2.20230D-01 -1.24266D-01
36 1.76210D+00 -7.29066D-02 -1.49340D-01 -1.28768D-01 -1.55651D-01 8.63621D-02 -2.50314D-02 3.35045D-02 1.17734D-01 7.48830D-01
37 4.03772D-01 1.04223D+00 -5.36428D-01 -1.78708D-01 -6.65167D-01 2.45667D-01 2.44959D-02 -1.32818D-01 2.76497D-01 -1.27110D-02
38 7.49064D-02 5.27339D-02 5.30511D-01 -6.03938D-03 -9.07860D-02 5.73576D-02 7.39785D-03 2.56354D-01 -3.05783D-01 -2.25665D-02
39 1.39957D+00 -1.70832D-01 7.30937D-02 -9.73855D-01 -8.34036D-02 1.00481D-01 -3.71689D-01 -1.63691D-01 2.67983D-01 -2.56685D-01
31 32 33 34 35 36 37 38 39
----- ----- ----- ----- -----
31 1.20620D+02
32 1.22638D+02 2.83273D+02
33 -9.50927D+00 -1.13416D+01 1.68246D+01
34 9.47064D-01 8.52600D-01 -3.78996D-01 3.38128D+02
35 -6.54319D-01 1.48586D+00 5.19002D-02 1.17408D+00 5.62836D+01
36 -5.59634D-01 -2.55630D-01 -3.26994D+00 -2.80998D+01 -1.27244D-01 2.44646D+01
37 3.02795D-01 -5.89039D-01 8.42575D-02 8.75592D-01 8.19984D-01 -4.07487D-01 1.30539D+02
38 5.55435D-01 -1.48122D+00 -4.65834D-02 -9.10769D-01 8.19717D-01 7.54622D-02 -1.28683D+02 2.68460D+02
39 1.89374D-01 3.37684D-01 1.23286D+00 -4.94000D-01 -4.41324D-03 -3.69580D+00 -9.75943D+00 1.14099D+01 2.12437D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -55.60 -38.73 6.33 23.63 32.98 36.91
1 0.00448 0.07330 0.03776 -0.01078 0.04598 0.01788
2 -0.00591 0.05663 0.03039 0.05403 -0.09816 0.07259
3 -0.00888 -0.05235 0.09846 0.12816 0.07861 0.00628
4 0.00378 0.07511 0.03576 -0.01754 0.04165 0.01988
5 0.04073 0.02625 0.01880 0.03530 -0.06162 0.05503
6 -0.01234 -0.05274 0.08112 0.04035 0.03963 0.02779
7 -0.03855 0.09999 0.04419 -0.00343 0.01488 0.04255
8 0.06326 0.01152 0.01202 0.02694 -0.04478 0.04640
9 -0.03008 -0.07288 0.04145 0.01593 0.06524 0.10237
10 -0.04197 0.10088 0.04329 -0.01064 0.00996 0.04606
11 0.11055 -0.02022 -0.00122 0.00770 -0.00996 0.02783
12 -0.03669 -0.07695 0.02074 -0.06962 0.02946 0.12268
13 0.00127 0.07543 0.03433 -0.03224 0.03433 0.02570
14 0.13536 -0.03529 -0.00750 -0.00146 0.00764 0.01803
15 -0.01880 -0.05920 0.04193 -0.12866 -0.03605 0.06925
16 0.04526 0.05089 0.02605 -0.04560 0.06221 0.00221
17 0.11156 -0.01977 -0.00108 0.00782 -0.00914 0.02761
18 -0.00008 -0.03646 0.08304 -0.10668 -0.06467 -0.00550
19 0.04870 0.04914 0.02671 -0.03925 0.06853 -0.00193
20 0.06355 0.01186 0.01284 0.02652 -0.04456 0.04682
21 0.00173 -0.03008 0.10580 -0.02193 -0.02937 -0.03693
22 0.08617 0.02628 0.01950 -0.05208 0.09432 -0.02306
23 0.04219 0.02578 0.01894 0.03448 -0.06061 0.05546
24 0.01296 -0.00839 0.14258 -0.00131 -0.05528 -0.11403
25 -0.02824 0.08997 0.04330 0.00529 0.02405 0.03317
26 -0.01612 0.06352 0.03303 0.05836 -0.10604 0.07668
27 -0.03391 -0.09506 0.07086 0.16551 0.10116 0.04116
28 -0.07346 0.12079 0.05233 0.01208 -0.00222 0.05841
29 0.04223 0.02520 0.01784 0.03427 -0.05819 0.05416
30 -0.03828 -0.08736 0.02522 0.06511 0.11576 0.14442
31 -0.07602 0.12053 0.04925 0.00060 -0.01225 0.06372
32 0.12754 -0.03165 -0.00596 0.00084 0.00297 0.02135
33 -0.05500 -0.09437 -0.01027 -0.08556 0.04944 0.17831
34 0.00076 0.07518 0.03311 -0.03792 0.03142 0.02721
35 0.17342 -0.05912 -0.01770 -0.01537 0.03480 0.00376
36 -0.02234 -0.06372 0.02677 -0.19164 -0.06715 0.08489
37 0.07792 0.03123 0.01828 -0.06179 0.08071 -0.01444
38 0.13031 -0.03208 -0.00662 0.00073 0.00465 0.01991
39 0.01214 -0.02358 0.09883 -0.15192 -0.11677 -0.04718
7 8 9 10 11 12
Frequency 154.57 251.66 303.79 317.98 447.53 463.96
1 -0.01272 -0.00571 0.00949 -0.04948 -0.00075 -0.11161
2 0.00177 0.00318 0.00470 0.16184 -0.00157 -0.04971
3 -0.10536 0.00546 0.11541 0.00324 0.03066 0.01060
4 -0.00213 0.00608 -0.00650 -0.03261 -0.01701 -0.08314
5 0.00154 -0.00190 -0.00073 -0.02393 0.00203 0.05802
6 -0.00904 0.07986 -0.08948 0.00339 -0.16495 0.00964
7 0.00612 0.00346 -0.00937 -0.00172 0.01050 0.00885
8 0.00323 -0.00119 0.00041 -0.03692 0.00007 0.01777
9 0.09524 0.06401 -0.08445 -0.00017 0.10548 -0.00642
10 0.00529 -0.00910 0.00250 -0.01369 -0.00234 0.03724
11 0.00323 -0.00252 0.00176 -0.00186 -0.00247 -0.07581
12 0.08535 -0.05887 0.05149 0.00249 -0.03693 -0.00146
13 -0.00805 -0.00865 0.00462 -0.00573 -0.00189 0.05698
14 0.00296 -0.00186 0.00071 0.00347 -0.00153 -0.06881
15 -0.06555 -0.04465 0.08245 0.00127 -0.05144 -0.00297
16 -0.01138 0.00301 -0.00875 -0.01395 0.00906 -0.00925
17 0.00348 -0.00187 0.00038 0.01562 -0.00029 0.00050
18 -0.11801 0.06297 -0.07852 0.00218 0.09482 -0.00095
19 0.00058 0.00042 -0.00737 -0.01643 -0.00846 -0.00670
20 0.00207 -0.00387 -0.00166 -0.03673 0.00192 0.09598
21 0.01141 0.04479 -0.06713 0.00204 -0.08689 0.00263
22 0.01204 -0.00760 0.00319 0.11495 0.00585 0.11021
23 0.00134 -0.00565 -0.00175 -0.11366 0.00001 0.04368
24 0.12362 -0.05886 0.04290 -0.01013 0.02953 -0.01065
25 -0.02136 -0.07419 -0.04288 0.09897 -0.00289 -0.20151
26 0.00174 0.00318 0.00511 0.20972 -0.00254 -0.07775
27 -0.20238 -0.78894 -0.50909 0.02142 0.03711 0.00406
28 0.01134 0.00610 -0.00646 -0.01123 0.03858 0.11274
29 0.00308 -0.00208 -0.00068 -0.04109 0.00179 0.08267
30 0.16284 0.10521 -0.03162 -0.00275 0.38737 -0.02664
31 0.01150 -0.01390 0.01122 -0.03358 0.00206 0.05343
32 0.00359 -0.00321 0.00178 0.00841 -0.00267 -0.08357
33 0.15597 -0.12178 0.14173 0.00199 0.01369 -0.00479
34 -0.01345 -0.01579 0.01530 -0.00610 -0.00029 0.05656
35 0.00379 -0.00140 0.00069 -0.00211 -0.00173 -0.08485
36 -0.12522 -0.12485 0.20207 0.00068 -0.03368 -0.00622
37 -0.01845 0.00119 -0.00522 -0.01549 0.02551 -0.12917
38 0.00396 -0.00134 0.00124 0.01482 -0.00222 -0.06864
39 -0.20448 0.03075 -0.05392 0.00293 0.31612 0.00123
13 14 15 16 17 18
Frequency 550.33 558.14 589.84 657.84 722.72 743.51
1 -0.06271 0.00702 -0.06047 -0.00106 -0.00316 -0.10468
2 0.05366 -0.00486 -0.03349 0.00002 -0.00014 -0.00290
3 0.00853 0.03187 0.00479 0.00033 0.01283 0.00844
4 -0.03706 -0.00374 -0.03347 -0.00031 -0.01010 -0.00607
5 -0.06061 0.00354 -0.04507 0.00344 -0.00008 0.05819
6 -0.00309 -0.07396 0.00525 -0.01397 -0.11795 0.00585
7 -0.04422 -0.00125 0.08783 0.00535 0.00383 0.00121
8 -0.09985 0.00849 -0.08298 0.00659 0.00162 0.12105
9 -0.00267 -0.07756 -0.00511 0.05646 0.02874 -0.00598
10 -0.04976 0.02194 0.10134 0.00375 -0.00343 0.04221
11 -0.05846 0.00724 0.05994 -0.00187 0.00187 0.05021
12 0.02060 0.16913 -0.01058 0.05820 -0.06947 -0.00347
13 0.08175 -0.01740 0.09819 0.00083 0.00890 0.01106
14 0.02010 0.00076 0.06501 -0.00033 0.00030 0.01521
15 -0.01694 -0.12011 -0.00572 0.06269 0.09923 -0.00146
16 0.12662 -0.00395 -0.03513 0.00052 0.00189 0.10393
17 -0.01475 0.00473 0.11489 -0.00450 0.00022 -0.07662
18 -0.00515 0.08342 -0.00108 -0.02581 0.00100 -0.00930
19 0.06843 -0.00075 -0.06725 -0.00335 0.01302 0.03145
20 0.00740 -0.00179 -0.02030 -0.00140 -0.00277 -0.09132
21 -0.00090 0.06950 0.00237 -0.06168 0.12881 -0.00585
22 -0.05458 -0.00118 -0.06048 0.00097 -0.00495 -0.04936
23 0.09002 -0.00898 -0.03882 -0.00279 -0.00196 -0.06796
24 0.00223 -0.03088 0.00665 0.01956 -0.02700 0.00499
25 0.07392 -0.01044 -0.06352 -0.00609 -0.00022 -0.15426
26 0.09957 -0.00865 -0.03270 -0.00128 0.00009 -0.01814
27 -0.01149 -0.03349 0.00146 -0.01076 0.04793 0.02365
28 -0.03700 -0.01066 0.08232 -0.01455 0.01813 0.04424
29 -0.09418 0.00769 -0.08373 0.00657 0.00255 0.14838
30 -0.01108 -0.16405 -0.01437 -0.18252 0.18955 0.00796
31 -0.14459 0.01225 0.00278 -0.07157 0.00002 0.13182
32 -0.00849 0.00344 0.11270 -0.00678 0.00173 0.00518
33 0.00390 -0.01412 -0.02056 -0.86062 -0.04175 0.01555
34 0.07924 -0.03810 0.09948 -0.01835 -0.02018 0.01399
35 0.13705 -0.01159 -0.04459 0.00387 -0.00019 0.07754
36 -0.04195 -0.35232 0.00009 -0.15423 -0.22842 0.00056
37 0.13206 -0.01414 -0.02442 0.00531 -0.04510 0.22205
38 -0.01144 0.00566 0.11791 -0.00267 0.00249 -0.01035
39 -0.01449 -0.05160 0.01187 -0.00444 -0.57451 -0.00158
19 20 21 22 23 24
Frequency 795.51 815.82 877.54 884.84 1043.94 1097.45
1 0.00010 -0.00138 0.07489 0.01456 0.01415 0.04498
2 0.00011 0.00037 0.00333 0.00086 0.00330 0.00737
3 0.01785 0.00596 -0.00629 -0.00189 -0.00125 -0.00391
4 -0.00863 0.00190 -0.02091 -0.00486 -0.01026 -0.04572
5 0.00078 -0.00270 0.05125 0.01099 -0.01441 0.07328
6 -0.08645 0.02144 0.00165 -0.00009 0.00083 0.00400
7 0.00986 0.00430 -0.06354 -0.01451 -0.07078 0.09899
8 0.00248 -0.00021 0.07174 0.01729 0.01374 -0.08091
9 0.12302 0.05652 0.00570 0.00742 0.00622 -0.00874
10 -0.00172 -0.00034 -0.06276 -0.01174 0.02501 -0.03260
11 0.00183 0.00295 -0.10558 -0.02064 0.13292 0.02214
12 -0.02501 -0.03688 0.00074 0.01910 -0.00214 0.00309
13 -0.00321 -0.00078 0.14715 0.02655 0.10552 -0.03518
14 0.00033 -0.00091 0.01467 0.00255 -0.03227 0.03856
15 -0.03426 0.02302 0.00758 -0.09387 -0.00868 0.00317
16 -0.00247 0.00797 0.00351 0.00862 0.00135 0.04705
17 -0.00353 0.00092 0.05792 0.01093 -0.09923 -0.09538
18 -0.05698 0.09366 -0.01679 0.07802 -0.00077 -0.00319
19 0.00938 -0.00925 -0.05103 -0.01237 -0.02917 -0.06929
20 -0.00176 -0.00122 -0.00530 -0.00250 0.02260 0.03528
21 0.09772 -0.13594 0.00826 -0.02283 0.00265 0.00522
22 -0.00240 0.00290 -0.03457 -0.00720 0.01037 0.00885
23 -0.00046 0.00178 -0.07717 -0.01715 0.00108 -0.01806
24 -0.02553 0.03565 0.00142 0.01028 -0.00103 -0.00049
25 -0.00360 0.00032 -0.04367 -0.00934 0.03218 -0.29084
26 0.00020 0.00204 -0.03837 -0.00778 0.00868 -0.10816
27 -0.02785 -0.02234 -0.00017 0.00593 -0.00737 0.02271
28 -0.05594 -0.04771 0.04144 0.01157 -0.33996 0.21372
29 0.00222 -0.00112 0.13424 0.03099 -0.14713 -0.01183
30 -0.62944 -0.50243 -0.02431 0.03707 0.03199 -0.02372
31 0.00946 0.03017 -0.12619 -0.04452 -0.11752 -0.28081
32 0.00069 0.00279 -0.06549 -0.01123 0.21904 0.15112
33 0.07333 0.29082 0.06077 -0.18633 0.00069 0.03228
34 0.02509 -0.03117 0.12902 0.09350 0.11275 -0.03362
35 0.00247 -0.00504 0.13155 0.03005 -0.13717 0.37608
36 0.28302 -0.31895 -0.16804 0.66724 -0.02533 -0.00101
37 0.02342 -0.02931 -0.06999 -0.06320 -0.31789 -0.02691
38 -0.00211 0.00293 0.00348 -0.00156 -0.29723 -0.14307
39 0.20802 -0.36636 0.10785 -0.51724 0.03065 -0.01011
25 26 27 28 29 30
Frequency 1151.67 1154.94 1229.68 1237.43 1358.12 1419.36
1 0.05540 0.05548 0.04176 0.04095 0.01767 0.01430
2 0.02286 0.01975 -0.03341 0.00934 0.02459 0.03316
3 -0.00491 -0.00492 -0.00366 -0.00363 -0.00158 -0.00130
4 -0.07168 -0.08011 -0.12722 -0.11848 0.00190 0.03240
5 0.06116 0.02651 -0.04879 0.00691 -0.07204 -0.11656
6 0.00622 0.00701 0.01123 0.01044 -0.00012 -0.00279
7 -0.03641 -0.04903 -0.01996 -0.05347 0.02527 -0.04119
8 -0.03490 -0.04285 0.01890 -0.02596 -0.00096 0.02340
9 0.00324 0.00436 0.00146 0.00456 -0.00218 0.00371
10 0.01355 0.06999 0.01955 0.05961 -0.09106 -0.01852
11 0.01555 -0.01382 0.04506 0.00573 0.05099 0.04556
12 -0.00096 -0.00640 -0.00232 -0.00556 0.00792 0.00142
13 -0.00127 -0.01594 -0.00974 -0.01041 -0.02489 0.05949
14 -0.03980 0.02230 -0.01855 0.06846 -0.02169 -0.02367
15 -0.00028 0.00100 0.00104 0.00070 0.00224 -0.00499
16 0.01527 0.02635 0.06290 -0.06237 0.11590 -0.06923
17 0.01045 0.00344 -0.03031 -0.01352 0.06261 -0.04086
18 -0.00174 -0.00249 -0.00571 0.00508 -0.01019 0.00604
19 0.01801 -0.02370 -0.08876 0.13955 -0.00610 -0.07030
20 -0.02368 0.01123 0.05838 -0.07745 0.04238 -0.07044
21 -0.00144 0.00209 0.00779 -0.01209 0.00051 0.00638
22 0.00227 0.00092 0.00811 -0.00950 -0.02402 0.04702
23 0.00477 -0.00496 -0.00812 0.01412 -0.02743 0.07971
24 -0.00027 -0.00008 -0.00072 0.00075 0.00215 -0.00427
25 -0.29282 -0.24031 0.53174 -0.00677 -0.30660 -0.35197
26 -0.09837 -0.08364 0.13629 -0.00601 -0.09331 -0.10217
27 0.02242 0.01753 -0.05583 -0.00615 0.03008 0.03218
28 -0.02818 -0.39212 0.24673 0.33004 0.20612 0.24669
29 -0.02615 -0.25226 0.19887 0.22172 0.10553 0.19770
30 0.00378 0.03774 -0.01788 -0.02473 -0.01907 -0.02027
31 -0.25641 0.53964 0.13234 0.04324 0.28116 0.12901
32 0.16332 -0.26883 -0.01179 0.01831 -0.15242 -0.02296
33 0.01830 -0.04839 -0.01475 -0.00642 -0.02247 -0.01778
34 0.00277 -0.01480 -0.00481 -0.01184 -0.02451 0.06624
35 -0.58257 0.23460 -0.01920 0.00589 -0.34761 0.19861
36 0.00032 0.00212 -0.00246 0.00000 0.00489 -0.01157
37 0.40874 0.08351 0.23677 -0.32154 -0.30642 0.21667
38 0.24747 0.03925 0.07266 -0.16882 -0.19324 0.12624
39 -0.03618 -0.01063 -0.02428 0.03146 0.02721 -0.01677
31 32 33 34 35 36
Frequency 1487.10 1547.71 1551.76 1608.03 3075.89 3110.82
1 0.02145 -0.01617 -0.00123 0.00876 -0.00073 0.00010
2 0.01614 0.01117 -0.01152 0.01487 -0.00013 0.00007
3 -0.00193 0.00141 0.00013 -0.00078 0.00006 -0.00001
4 -0.06660 0.08567 -0.05090 -0.05488 0.00473 -0.00010
5 -0.08575 -0.00296 0.05562 -0.12268 0.00105 -0.00051
6 0.00595 -0.00754 0.00445 0.00495 -0.00041 0.00001
7 0.02450 -0.11056 0.08577 0.08596 0.04102 -0.00033
8 0.07105 -0.06837 -0.02460 0.09409 -0.06901 0.00228
9 -0.00237 0.01009 -0.00771 -0.00786 -0.00354 0.00003
10 0.05432 0.04976 -0.14145 -0.00944 0.00256 0.00825
11 0.01339 0.02608 0.08981 -0.05721 0.00766 0.01267
12 -0.00524 -0.00427 0.01276 0.00034 -0.00021 -0.00074
13 -0.04100 0.00294 0.07349 0.01306 0.00217 -0.07486
14 -0.15168 -0.01577 -0.07800 0.11601 0.00080 0.00016
15 0.00380 -0.00056 -0.00629 -0.00090 -0.00019 0.00659
16 0.02239 -0.03747 -0.08498 -0.05621 0.00069 0.01322
17 0.08418 -0.03123 -0.01234 -0.08691 -0.00223 -0.01969
18 -0.00238 0.00324 0.00744 0.00521 -0.00006 -0.00114
19 0.06115 0.05891 0.09763 0.04719 -0.00086 0.00041
20 0.02158 0.16301 0.00656 0.09472 0.00088 -0.00078
21 -0.00510 -0.00530 -0.00864 -0.00432 0.00007 -0.00004
22 -0.02352 -0.04133 -0.01770 -0.01435 -0.00005 -0.00025
23 -0.01682 -0.08493 -0.01995 -0.02645 -0.00037 -0.00007
24 0.00198 0.00370 0.00156 0.00133 0.00001 0.00002
25 -0.13038 -0.10931 0.09896 -0.12544 -0.00885 0.00045
26 -0.04111 -0.02390 0.02842 -0.03719 0.00168 -0.00025
27 0.01130 0.01222 -0.01158 0.01036 0.00075 0.00001
28 -0.12588 0.22794 -0.01061 -0.16952 -0.49350 0.00765
29 -0.00865 0.13121 -0.08324 -0.06098 0.80856 -0.01394
30 0.01423 -0.02038 -0.00096 0.01640 0.04317 -0.00064
31 -0.25907 0.05120 0.23754 -0.06170 -0.05246 -0.09693
32 0.18900 0.03438 -0.11212 -0.03169 -0.10473 -0.17389
33 0.02137 -0.00447 -0.02045 0.01123 0.00428 0.00899
34 -0.05038 0.00672 0.07897 0.01279 -0.01672 0.88298
35 0.37432 0.10130 0.10259 -0.16790 -0.00083 0.00275
36 0.00906 -0.00010 -0.01127 0.00112 0.00207 -0.07819
37 -0.05265 0.14716 0.13820 0.12663 -0.01443 -0.15679
38 0.05386 0.09035 0.12360 0.02082 0.02494 0.25491
39 0.01196 -0.01026 -0.01094 -0.01222 0.00202 0.01352
37 38 39
Frequency 3145.81 3165.76 3828.03
1 -0.00007 -0.00033 0.02057
2 0.00019 -0.00022 -0.05622
3 0.00001 0.00003 -0.00177
4 -0.00007 0.00087 0.00022
5 -0.00083 0.00111 -0.00284
6 0.00001 -0.00008 -0.00002
7 -0.00132 0.00771 -0.00093
8 0.00047 -0.00908 0.00090
9 0.00012 -0.00067 0.00008
10 0.01309 -0.03563 0.00002
11 0.02108 -0.06799 -0.00001
12 -0.00117 0.00320 -0.00000
13 -0.02066 -0.02561 -0.00011
14 -0.00302 0.00131 -0.00010
15 0.00182 0.00227 0.00001
16 -0.03866 -0.00848 0.00025
17 0.06545 0.01757 -0.00013
18 0.00335 0.00073 -0.00003
19 0.00258 0.00043 -0.00047
20 0.00180 0.00033 0.00061
21 -0.00022 -0.00004 0.00004
22 -0.00032 -0.00009 0.00011
23 -0.00056 -0.00017 0.00008
24 0.00003 0.00001 -0.00001
25 -0.00055 -0.00025 -0.31899
26 -0.00016 0.00144 0.91250
27 0.00008 0.00013 0.02759
28 0.00233 -0.06472 0.00279
29 -0.00294 0.09754 -0.00219
30 -0.00014 0.00561 -0.00008
31 -0.13993 0.41472 -0.00082
32 -0.25541 0.77407 -0.00065
33 0.01275 -0.03797 0.00005
34 0.22880 0.26904 -0.00003
35 0.00582 -0.00006 0.00012
36 -0.02005 -0.02426 0.00022
37 0.45139 0.11068 0.00058
38 -0.75328 -0.19009 0.00031
39 -0.04008 -0.00901 0.00022
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -55.598 || -0.220 -0.222 -0.033
2 -38.729 || -0.178 -0.033 0.086
3 6.330 || -0.148 -0.063 -0.527
4 23.629 || -0.253 0.106 -0.129
5 32.984 || 0.316 -0.264 -0.137
6 36.914 || 0.013 -0.270 0.205
7 154.571 || -0.079 0.001 0.378
8 251.662 || 0.110 0.130 -1.110
9 303.785 || -0.015 -0.055 -0.725
10 317.982 || 0.237 0.197 0.017
11 447.527 || -0.012 0.059 0.264
12 463.958 || -0.377 -0.246 0.002
13 550.330 || 0.289 -0.190 -0.083
14 558.144 || -0.052 0.004 0.541
15 589.836 || 0.117 0.136 -0.026
16 657.838 || 0.027 0.139 -1.190
17 722.717 || -0.020 0.025 0.330
18 743.514 || 0.194 -0.262 0.048
19 795.506 || -0.037 -0.008 0.034
20 815.816 || 0.027 0.119 0.921
21 877.543 || -0.575 0.734 0.059
22 884.837 || -0.166 0.106 -0.144
23 1043.938 || -0.520 -0.378 0.025
24 1097.455 || -1.327 0.312 0.101
25 1151.671 || -1.625 -0.839 0.137
26 1154.941 || -1.549 -0.165 0.133
27 1229.677 || -0.177 -0.249 -0.000
28 1237.430 || -1.366 -0.011 0.114
29 1358.120 || 0.149 0.177 -0.007
30 1419.355 || -1.029 -1.268 0.087
31 1487.100 || 0.047 0.306 0.006
32 1547.705 || 1.783 2.411 -0.153
33 1551.758 || 0.556 0.666 -0.057
34 1608.035 || 0.454 2.340 -0.037
35 3075.889 || 1.017 -0.864 -0.087
36 3110.820 || -0.932 -0.168 0.081
37 3145.809 || 0.529 -1.129 -0.045
38 3165.758 || -0.728 -0.621 0.064
39 3828.029 || -0.414 0.277 0.037
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -55.598 || 0.004283 0.099 4.175 0.944
2 -38.729 || 0.001738 0.040 1.694 0.383
3 6.330 || 0.013139 0.303 12.809 2.897
4 23.629 || 0.003990 0.092 3.890 0.880
5 32.984 || 0.008170 0.188 7.964 1.801
6 36.914 || 0.004991 0.115 4.865 1.100
7 154.571 || 0.006464 0.149 6.301 1.425
8 251.662 || 0.054616 1.260 53.242 12.041
9 303.785 || 0.022927 0.529 22.350 5.055
10 317.982 || 0.004125 0.095 4.021 0.909
11 447.527 || 0.003170 0.073 3.091 0.699
12 463.958 || 0.008791 0.203 8.570 1.938
13 550.330 || 0.005478 0.126 5.340 1.208
14 558.144 || 0.012802 0.295 12.480 2.822
15 589.836 || 0.001427 0.033 1.391 0.315
16 657.838 || 0.062304 1.437 60.737 13.736
17 722.717 || 0.004772 0.110 4.652 1.052
18 743.514 || 0.004706 0.109 4.588 1.038
19 795.506 || 0.000110 0.003 0.108 0.024
20 815.816 || 0.037429 0.864 36.487 8.252
21 877.543 || 0.037840 0.873 36.889 8.343
22 884.837 || 0.002587 0.060 2.521 0.570
23 1043.938 || 0.017922 0.413 17.472 3.951
24 1097.455 || 0.080954 1.868 78.918 17.848
25 1151.671 || 0.145714 3.362 142.049 32.125
26 1154.941 || 0.105913 2.444 103.250 23.350
27 1229.677 || 0.004037 0.093 3.935 0.890
28 1237.430 || 0.081492 1.880 79.443 17.966
29 1358.120 || 0.002323 0.054 2.265 0.512
30 1419.355 || 0.115910 2.674 112.995 25.554
31 1487.100 || 0.004164 0.096 4.059 0.918
32 1547.705 || 0.390682 9.013 380.856 86.132
33 1551.758 || 0.032796 0.757 31.971 7.230
34 1608.035 || 0.246414 5.685 240.217 54.326
35 3075.889 || 0.077566 1.790 75.615 17.101
36 3110.820 || 0.039154 0.903 38.169 8.632
37 3145.809 || 0.067409 1.555 65.713 14.861
38 3165.758 || 0.039851 0.919 38.849 8.786
39 3828.029 || 0.010819 0.250 10.547 2.385
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:5.8241D-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 2.48277D+01
2 -7.26960D+00 3.57090D+01
3 -2.06416D+00 6.15427D-01 1.59833D+00
4 -1.74153D+01 7.20208D-01 1.28297D+00 5.02405D+01
5 -2.82344D+00 -7.27460D+00 2.59689D-01 4.35139D+00 5.56556D+01
6 1.35522D+00 -7.05265D-02 -2.38900D+00 -3.62679D+00 -4.06071D-01 9.81325D+00
7 -2.93733D+00 -2.97887D+00 3.10694D-01 -1.44593D+01 -4.44149D+00 9.27850D-01 5.56002D+01
8 1.18689D-02 1.45144D-01 4.41129D-03 -1.04314D+01 -2.51439D+01 9.35300D-01 -5.00343D-01 5.69832D+01
9 3.51791D-01 2.84477D-01 2.47073D-01 9.70990D-01 3.91914D-01 -4.09618D+00 -4.26818D+00 -5.10470D-02 8.98720D+00
10 -4.91652D-01 3.10554D-01 8.71734D-02 -1.37283D+00 -5.70419D+00 1.79921D-01 -2.52891D+01 1.24037D+00 1.90569D+00 5.25518D+01
11 1.07937D-01 -3.19346D-01 -1.16609D-02 -2.79208D+00 1.31534D+00 2.50321D-01 -2.57681D+00 -9.00301D+00 2.46580D-01 2.70564D+00
12 9.10908D-02 -3.34552D-02 4.84018D-01 2.77033D-01 6.97652D-01 5.77056D-01 1.87782D+00 -2.07583D-01 -3.91434D+00 -4.12332D+00
13 -4.18518D-01 -1.07439D-01 3.47541D-02 1.21222D-01 1.04966D+00 -2.88246D-02 -3.27518D+00 1.87892D+00 3.67518D-01 -1.38219D+01
14 -9.69269D-01 8.49717D-02 8.99814D-02 6.24907D-01 -3.39987D+00 -5.01798D-02 4.73577D+00 9.20109D-01 -4.33598D-01 5.91676D+00
15 -9.10308D-03 1.13099D-02 -6.10916D-02 -5.88266D-02 -1.61680D-01 -2.95579D-01 4.62988D-01 -1.04220D-01 7.07737D-01 8.35073D-01
16 1.04056D+00 3.06785D-02 -6.01243D-02 -2.56812D+00 2.82093D+00 2.38942D-01 -1.98083D+00 -2.78845D-02 1.37068D-01 3.06802D+00
17 6.36653D-01 -5.28406D-01 -5.99027D-02 1.80641D+00 2.62326D+00 -1.68768D-01 -2.13476D+00 -1.03716D+00 1.83673D-01 1.51852D+00
18 -9.22946D-02 4.99957D-03 3.03722D-01 2.92390D-01 -2.68536D-01 1.75955D-01 1.79327D-01 6.57550D-03 -2.51863D-01 -2.19941D-01
19 -3.68062D+00 2.86888D+00 3.73559D-01 -1.02886D+01 2.31604D+00 3.82422D-01 4.21692D+00 3.11138D-01 -3.81355D-01 -2.81525D+00
20 -1.81043D-01 3.30531D-02 2.02263D-02 5.58595D+00 -1.32323D+01 -4.88131D-01 -1.95122D+00 -3.68472D+00 1.68498D-01 2.59147D+00
21 3.85316D-01 -2.58158D-01 4.12960D-01 3.52506D-01 -1.95311D-01 -5.89114D+00 -3.93675D-01 -2.29108D-02 6.36109D-02 2.22994D-01
22 8.83177D-01 7.35758D-02 -9.61227D-02 5.94977D-01 -3.74779D-01 6.53791D-02 -3.81245D-01 3.71371D-01 6.07784D-02 1.67624D-01
23 3.99004D-01 4.18654D-01 -3.99961D-02 -1.57278D+00 -6.20749D+00 1.49446D-01 1.12850D+00 5.50473D-01 -7.80754D-02 -8.45980D-01
24 -8.17684D-02 -1.26291D-02 -2.02651D-01 4.13728D-02 7.73266D-02 1.31898D+00 8.23272D-02 -4.90539D-02 2.72749D-01 -2.90084D-02
25 -2.01003D+01 2.60117D+01 1.70509D+00 -6.67443D+00 1.41223D+01 5.72613D-01 8.28291D-01 4.97818D-01 -6.31729D-02 -2.07832D-01
26 3.86495D+01 -1.17586D+02 -3.33444D+00 -1.63513D-01 -1.89793D+00 1.05841D-02 -1.80498D+00 1.41620D+00 1.89762D-01 -6.65259D-02
27 1.39855D+00 -2.17136D+00 -9.44904D-01 1.00655D+00 -1.31936D+00 -3.09859D-01 1.82459D-02 9.73485D-02 -1.00643D-01 -5.16003D-02
28 1.13545D+00 -3.06622D-01 -2.00072D-01 1.40457D+00 -2.63905D+00 -1.92083D-02 -3.55075D+01 3.13013D+01 2.44886D+00 -3.35514D+00
29 1.45833D-03 7.40312D-01 -1.31420D-02 6.39003D+00 -6.59319D+00 -5.61974D-01 3.15552D+01 -6.91700D+01 -2.68254D+00 -3.50168D-01
30 -7.25289D-02 -1.30513D-02 -1.18775D+00 -4.05753D-01 -2.60878D-02 1.17725D+00 2.37497D+00 -2.64337D+00 -7.66444D+00 5.52535D-01
31 -5.32067D-01 -4.34433D-01 8.16128D-02 -1.10641D+00 7.57224D-01 1.67655D-01 -2.95818D+00 -8.47705D+00 2.14505D-01 -3.38813D+01
32 -1.71644D-01 -3.38989D-02 6.45953D-03 7.48957D-02 6.45829D-01 -7.62936D-03 7.71017D-01 4.67989D-01 -4.01745D-02 -3.26262D+01
33 3.35168D-02 1.91395D-02 4.20737D-01 4.39308D-02 -9.76432D-02 8.21082D-01 3.90612D-01 8.51774D-01 -9.24329D-01 2.62319D+00
34 -1.42515D-01 -3.13496D-03 -5.73102D-03 1.89979D-01 -5.86325D-02 2.95959D-03 5.73271D-02 1.27571D+00 1.30677D-01 -3.87439D+00
35 -6.53757D-02 8.82261D-02 8.39141D-03 5.92876D-02 -2.13154D-01 -4.67923D-03 4.48463D-01 -1.36441D+00 -3.63272D-02 8.07759D+00
36 -5.02274D-02 6.89186D-03 -1.87068D-01 -4.18265D-02 -6.01981D-02 2.46550D-01 2.59819D-02 -2.80921D-02 1.52423D+00 5.63145D-01
37 -3.07672D-01 4.87635D-01 2.38263D-02 -1.58959D+00 -7.94557D-01 2.64172D-01 -3.12681D-01 -1.43935D-01 1.82826D-03 9.52341D-02
38 5.88260D-02 -1.46628D-02 -4.33340D-03 -1.43667D-02 2.84559D-01 -7.72699D-04 1.03684D-01 1.97953D-01 9.24723D-04 -1.43347D+00
39 5.53802D-02 -3.13485D-02 -2.02495D-01 3.07106D-01 -3.93457D-02 1.34992D+00 -1.86907D-01 -1.87617D-02 -6.84271D-02 2.20329D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.86074D+01
12 -2.21281D-01 7.46369D+00
13 9.79747D+00 8.72345D-01 5.82701D+01
14 -2.24367D+01 -5.39280D-01 -3.56166D-01 5.42338D+01
15 -8.66744D-01 -4.19963D+00 -4.31334D+00 9.59246D-03 9.82700D+00
16 -1.42936D+00 -2.06112D-01 -1.43646D+01 -5.60230D+00 9.15045D-01 4.94868D+01
17 -5.17103D+00 -1.53360D-01 -9.69330D+00 -2.38693D+01 8.57470D-01 -3.69826D-01 5.98944D+01
18 1.33935D-01 9.06321D-01 9.30762D-01 5.58247D-01 -3.95961D+00 -3.63892D+00 -3.32173D-02 8.67909D+00
19 2.47741D+00 1.86891D-01 -1.22297D+00 -5.17908D+00 9.13978D-02 -1.94151D+01 2.68767D+00 1.19962D+00 5.03936D+01
20 -6.75403D-01 -2.63274D-01 -2.69420D+00 2.46715D+00 2.20284D-01 -2.36721D-01 -1.03061D+01 1.56081D-02 8.54693D+00 5.70364D+01
21 -1.95455D-01 -4.48819D-01 1.33119D-01 4.27727D-01 9.21771D-02 1.22379D+00 -2.27599D-01 -5.56853D+00 -3.14073D+00 -8.01563D-01
22 -7.06710D-01 5.27437D-04 -2.44532D-01 9.63971D-01 6.80414D-02 -3.02084D+00 -4.29001D+00 3.87191D-01 -1.31443D+01 -1.17132D+01
23 -2.89525D-01 8.48240D-02 2.30290D-01 -8.03622D-02 -1.01269D-03 -2.87410D+00 -5.81629D-01 2.62627D-01 -1.17604D+01 -2.72588D+01
24 4.86847D-02 -2.41775D-02 5.40814D-02 -2.75707D-02 3.34398D-01 3.97898D-01 3.67464D-01 1.22728D+00 7.35838D-01 1.07176D+00
25 -1.26348D-01 1.74457D-03 1.73570D-01 -1.09096D-01 7.02023D-03 -1.06557D-01 7.48579D-01 3.43132D-02 -2.09547D+00 -1.19879D+00
26 -2.35244D-01 -5.75118D-02 -1.03615D-01 -2.93318D-01 -1.37166D-02 3.52131D-01 -7.10076D-02 -4.29409D-02 -5.23194D-01 5.76180D-01
27 -1.04383D-01 -3.80957D-01 -1.18558D-01 -2.85389D-02 2.29578D-01 1.35654D-01 5.64367D-02 1.29706D-01 2.70775D-01 1.25344D-01
28 8.62567D+00 2.90327D-01 -1.82348D+00 -1.11302D-01 2.63426D-01 1.79605D-01 -5.04993D-01 -4.97579D-03 -3.58416D-01 -6.37853D-01
29 7.69225D-01 -2.33625D-02 1.58375D-01 5.30113D-01 -2.21297D-02 -1.24352D-01 1.07458D-01 -1.34835D-02 -1.86780D+00 2.18980D-02
30 -7.30396D-01 -1.16892D-01 2.91908D-01 -1.00058D-01 1.21893D+00 -1.26771D-01 6.28796D-02 -7.80168D-02 2.30886D-01 2.55992D-02
31 -3.25090D+01 2.66811D+00 3.28685D+00 4.21804D+00 -3.75901D-01 -2.79403D-01 6.93310D-01 1.59294D-01 -3.21507D-01 1.80675D-01
32 -7.70445D+01 2.91179D+00 -4.89470D+00 -5.36143D+00 4.75549D-01 1.60578D+00 -6.92607D-01 -1.52235D-01 9.06900D-02 1.71684D-02
33 2.85330D+00 -4.30631D+00 -3.89783D-01 -1.28669D-01 -8.71597D-01 1.95033D-01 -1.28390D-01 1.43202D+00 8.27623D-02 1.33296D-01
34 -9.79898D-01 3.67094D-01 -9.08061D+01 -2.74854D-01 7.28145D+00 -4.11803D+00 7.94392D-01 4.23186D-01 9.97749D-01 -9.36377D-01
35 1.66541D+00 -7.49412D-01 -3.74030D-01 -1.69848D+01 7.65731D-02 -8.46040D+00 1.17747D+00 7.33044D-01 1.73381D-02 -1.31542D+00
36 -6.85092D-02 -2.84310D-02 7.22775D+00 2.14341D-02 -8.78392D+00 6.02672D-01 1.04435D-01 3.71155D-01 1.11154D-01 1.22474D-01
37 -8.58982D-01 1.56401D-01 3.10651D+00 -4.18441D+00 -2.76055D-01 -3.68760D+01 3.41661D+01 2.54998D+00 -3.20521D+00 9.11348D+00
38 -8.39752D-01 8.48746D-02 4.78536D+00 -5.22118D+00 -4.00996D-01 3.46733D+01 -7.24754D+01 -3.01433D+00 -8.04147D-01 1.04836D-01
39 1.54527D-01 1.67466D+00 -3.31383D-01 8.20653D-02 -3.76881D-01 2.43778D+00 -2.90170D+00 -7.88976D+00 6.18906D-01 -7.93678D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.52208D+01
22 7.56004D-01 1.27139D+01
23 1.06182D+00 1.35765D+01 2.89652D+01
24 -4.77328D+00 -9.73417D-01 -1.23816D+00 1.99887D+00
25 2.40256D-01 3.81006D-01 -3.43124D-01 -2.26404D-02 1.06593D+02
26 5.36061D-02 3.31620D-01 1.66965D-01 -4.66686D-02 -1.47911D+02 4.70262D+02
27 3.89092D-01 -7.77963D-02 -6.09975D-02 2.36801D-02 -9.33795D+00 1.27332D+01 3.41340D+00
28 2.03518D-01 1.07191D-01 -3.01836D-01 -2.48793D-02 -1.10522D-02 4.79202D-01 2.37708D-02 1.31333D+02
29 1.64130D-01 1.31295D-01 -7.36430D-01 -4.57903D-02 -2.38238D+00 -6.26136D-01 2.19772D-01 -1.22850D+02 2.56651D+02
30 1.77268D+00 1.82175D-02 1.44612D-01 -2.84292D-01 1.35379D-01 6.56411D-02 8.90655D-01 -9.86536D+00 1.08351D+01 1.98030D+01
31 2.98371D-02 9.97285D-02 -5.08316D-02 -3.50168D-02 3.43166D-01 -9.60183D-02 -1.01168D-01 1.15970D+00 7.18680D-01 -2.88008D-01
32 -7.57843D-03 -1.70369D-01 -1.15725D-01 -3.36882D-02 1.69369D-01 -5.43253D-02 -2.46818D-02 -9.39521D-01 7.23944D-01 2.62860D-01
33 3.32764D-02 -9.85546D-02 -1.32522D-01 -1.02787D-01 -3.51442D-02 -1.58914D-02 -1.68900D-01 -2.33287D-01 -2.88127D-01 -2.63028D+00
34 8.65448D-02 -4.56454D-01 -2.37044D-01 2.97826D-02 1.75612D-01 3.94325D-02 -1.33220D-01 -1.21805D+00 3.96961D-01 1.76619D-01
35 1.59621D-02 -3.44856D-01 1.41070D-02 9.40699D-03 -1.49915D-01 -7.22251D-02 -6.34313D-03 1.27330D+00 1.16359D-01 -1.94895D-02
36 1.78930D+00 -3.28632D-02 -6.09524D-02 -1.34078D-01 -1.35460D-01 1.01405D-01 1.32119D-02 9.55350D-02 1.00528D-01 7.58326D-01
37 4.20961D-01 1.00804D+00 -5.86823D-01 -1.69052D-01 -6.53710D-01 1.65135D-01 -6.45322D-02 -5.07642D-02 1.89131D-01 -1.04052D-02
38 7.50162D-02 1.81889D-02 4.75010D-01 -3.70113D-02 -6.72247D-02 9.53298D-03 1.93819D-02 1.21804D-01 -3.79763D-01 1.03384D-01
39 1.41925D+00 -1.64835D-01 9.61376D-02 -9.85331D-01 -6.49544D-02 1.02953D-01 -3.29718D-01 -1.04209D-01 2.00277D-01 -2.22872D-01
31 32 33 34 35 36 37 38 39
----- ----- ----- ----- -----
31 1.20654D+02
32 1.22677D+02 2.83063D+02
33 -9.38143D+00 -1.12113D+01 1.67466D+01
34 9.51305D-01 8.53294D-01 -3.13345D-01 3.38180D+02
35 -6.72430D-01 1.32943D+00 1.16667D-02 1.19762D+00 5.62459D+01
36 -4.83861D-01 -1.75369D-01 -3.31131D+00 -2.80135D+01 -1.48906D-01 2.43907D+01
37 2.83527D-01 -6.99954D-01 5.76537D-02 9.17643D-01 7.85396D-01 -4.23617D-01 1.30535D+02
38 5.49903D-01 -1.62680D+00 -6.54988D-02 -9.10531D-01 7.54077D-01 2.18259D-02 -1.28745D+02 2.68382D+02
39 1.87960D-01 2.84920D-01 1.26435D+00 -4.24657D-01 -2.91591D-02 -3.72863D+00 -9.73715D+00 1.13184D+01 2.11761D+01
center of mass
--------------
x = -0.06307000 y = -0.07759338 z = -0.03084838
moments of inertia (a.u.)
------------------
603.022121687668 -101.010051361026 63.744109764104
-101.010051361026 728.649310044326 9.407396044562
63.744109764104 9.407396044562 1320.430860274314
Rotational Constants
--------------------
A= 0.111029 cm-1 ( 0.159742 K)
B= 0.076801 cm-1 ( 0.110497 K)
C= 0.045398 cm-1 ( 0.065316 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 59.075 kcal/mol ( 0.094142 au)
Thermal correction to Energy = 63.207 kcal/mol ( 0.100726 au)
Thermal correction to Enthalpy = 63.799 kcal/mol ( 0.101670 au)
Total Entropy = 79.938 cal/mol-K
- Translational = 39.958 cal/mol-K (mol. weight = 109.0289)
- Rotational = 27.811 cal/mol-K (symmetry # = 1)
- Vibrational = 12.169 cal/mol-K
Cv (constant volume heat capacity) = 25.648 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 19.689 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 0.09373 0.01323 -0.00269 0.00396 0.01462 -0.01967
2 0.00085 0.00181 0.00323 -0.00543 0.14564 0.02722
3 -0.00046 0.14583 -0.11469 0.00400 -0.00011 0.00029
4 0.09360 0.00489 -0.00156 0.00213 0.01614 -0.02053
5 0.00664 0.00064 0.00122 -0.00196 0.08301 0.06254
6 -0.00030 0.05075 -0.10243 -0.01590 -0.00009 0.00022
7 0.08859 0.00084 -0.00348 0.00518 0.07041 -0.05113
8 0.00946 0.00006 0.00021 -0.00021 0.05246 0.07977
9 -0.00027 -0.00609 -0.14405 0.05310 -0.00014 0.00028
10 0.08836 -0.00758 -0.00239 0.00340 0.07302 -0.05261
11 0.01530 -0.00113 -0.00183 0.00331 -0.01070 0.11539
12 -0.00010 -0.10218 -0.13265 0.03463 -0.00012 0.00021
13 0.09341 -0.01176 0.00072 -0.00158 0.01855 -0.02190
14 0.01820 -0.00170 -0.00278 0.00497 -0.04202 0.13305
15 0.00003 -0.13891 -0.07742 -0.05652 -0.00004 0.00006
16 0.09849 -0.00777 0.00267 -0.00470 -0.03640 0.00909
17 0.01540 -0.00113 -0.00179 0.00325 -0.01176 0.11599
18 0.00000 -0.08238 -0.03513 -0.12663 0.00001 -0.00001
19 0.09898 0.00082 0.00169 -0.00309 -0.04182 0.01215
20 0.00945 0.00008 0.00029 -0.00035 0.05262 0.07968
21 -0.00016 0.01611 -0.04429 -0.11186 -0.00000 0.00006
22 0.10358 0.00454 0.00344 -0.00589 -0.09165 0.04025
23 0.00687 0.00061 0.00123 -0.00197 0.08051 0.06395
24 -0.00019 0.06806 -0.00605 -0.17526 0.00004 0.00000
25 0.08992 0.01506 -0.00485 0.00742 0.05581 -0.04289
26 -0.00041 0.00206 0.00364 -0.00614 0.15922 0.01956
27 -0.00054 0.15832 -0.15426 0.06935 -0.00016 0.00039
28 0.08472 0.00427 -0.00589 0.00905 0.11220 -0.07469
29 0.00707 0.00053 0.00099 -0.00157 0.07832 0.06518
30 -0.00037 0.02487 -0.18682 0.12368 -0.00020 0.00040
31 0.08439 -0.01063 -0.00393 0.00586 0.11604 -0.07687
32 0.01744 -0.00157 -0.00259 0.00463 -0.03377 0.12840
33 -0.00008 -0.14551 -0.16589 0.08973 -0.00016 0.00026
34 0.09339 -0.01825 0.00163 -0.00307 0.01886 -0.02208
35 0.02272 -0.00262 -0.00434 0.00766 -0.09087 0.16060
36 0.00016 -0.21290 -0.06708 -0.07332 -0.00003 0.00000
37 0.10239 -0.01109 0.00508 -0.00857 -0.07846 0.03281
38 0.01771 -0.00159 -0.00255 0.00457 -0.03672 0.13006
39 0.00010 -0.11191 0.00769 -0.19729 0.00007 -0.00012
7 8 9 10 11 12
P.Frequency 153.13 251.02 302.81 318.02 447.13 463.59
1 -0.01093 -0.00263 0.01019 -0.05001 0.00169 -0.11084
2 0.00084 0.00179 0.00251 0.16180 0.00006 -0.04905
3 -0.10829 0.00416 0.11591 0.00344 0.03030 0.01126
4 -0.00064 0.00839 -0.00604 -0.03312 -0.01445 -0.08282
5 -0.00024 0.00063 -0.00075 -0.02395 0.00099 0.05826
6 -0.01164 0.08060 -0.08895 0.00328 -0.16505 0.00553
7 0.00815 0.00687 -0.00777 -0.00230 0.01011 0.01031
8 0.00067 0.00130 0.00035 -0.03695 0.00028 0.01750
9 0.09040 0.06595 -0.08416 -0.00049 0.10530 -0.00229
10 0.00738 -0.00519 0.00375 -0.01453 -0.00387 0.03806
11 -0.00010 -0.00078 0.00070 -0.00159 -0.00052 -0.07629
12 0.08195 -0.05649 0.05066 0.00132 -0.03776 -0.00093
13 -0.00623 -0.00479 0.00562 -0.00651 -0.00412 0.05782
14 -0.00052 -0.00026 -0.00005 0.00387 0.00042 -0.06898
15 -0.06606 -0.04508 0.08051 0.00040 -0.05125 -0.00441
16 -0.01013 0.00612 -0.00764 -0.01449 0.00937 -0.00823
17 0.00009 0.00028 -0.00008 0.01573 -0.00024 0.00012
18 -0.11632 0.06053 -0.08071 0.00224 0.09504 0.00057
19 0.00144 0.00410 -0.00587 -0.01710 -0.00808 -0.00628
20 -0.00033 -0.00054 -0.00139 -0.03690 -0.00016 0.09619
21 0.01289 0.04410 -0.06781 0.00186 -0.08674 0.00004
22 0.01222 -0.00366 0.00482 0.11421 0.00260 0.11080
23 -0.00062 -0.00223 -0.00181 -0.11396 -0.00058 0.04370
24 0.12832 -0.05943 0.04284 -0.01062 0.02970 -0.00970
25 -0.01854 -0.07439 -0.04370 0.09742 0.00108 -0.20009
26 0.00090 0.00075 0.00253 0.20966 -0.00041 -0.07731
27 -0.19632 -0.79148 -0.50902 0.00889 0.03389 0.01779
28 0.01376 0.00973 -0.00438 -0.01141 0.03518 0.11345
29 0.00079 0.00063 -0.00030 -0.04108 0.00001 0.08172
30 0.15618 0.10635 -0.03133 -0.00135 0.38907 -0.01806
31 0.01377 -0.01028 0.01236 -0.03427 0.00066 0.05340
32 0.00002 -0.00139 0.00069 0.00861 -0.00090 -0.08399
33 0.15269 -0.12002 0.14213 0.00113 0.01425 -0.00792
34 -0.01153 -0.01220 0.01620 -0.00683 -0.00253 0.05724
35 -0.00022 -0.00042 0.00007 -0.00167 0.00073 -0.08502
36 -0.12469 -0.12612 0.20156 -0.00041 -0.03317 -0.00836
37 -0.01767 0.00225 -0.00504 -0.01538 0.02901 -0.12878
38 0.00014 -0.00026 0.00034 0.01524 -0.00033 -0.06972
39 -0.20111 0.02699 -0.05498 0.00326 0.31605 0.00952
13 14 15 16 17 18
P.Frequency 550.61 557.92 589.90 657.29 721.97 743.63
1 -0.06170 0.00712 -0.06068 0.00195 -0.00149 -0.10500
2 0.05449 -0.00546 -0.03342 0.00096 -0.00001 -0.00304
3 0.00847 0.03193 0.00471 -0.00015 -0.01232 0.00908
4 -0.03651 -0.00433 -0.03358 -0.00035 0.01020 -0.00666
5 -0.06031 0.00234 -0.04569 0.00202 0.00131 0.05793
6 -0.00286 -0.07451 0.00551 -0.01366 0.11741 0.00076
7 -0.04499 -0.00067 0.08764 0.00292 -0.00255 0.00106
8 -0.09918 0.00660 -0.08380 0.00538 0.00253 0.12094
9 -0.00286 -0.07759 -0.00309 0.05699 -0.02807 -0.00387
10 -0.05043 0.02320 0.10091 0.00242 0.00518 0.04196
11 -0.05807 0.00738 0.05944 -0.00134 -0.00026 0.05049
12 0.01955 0.16922 -0.01162 0.05915 0.06904 -0.00520
13 0.08134 -0.01520 0.09917 0.00117 -0.01011 0.01167
14 0.02013 0.00089 0.06501 -0.00066 -0.00019 0.01550
15 -0.01662 -0.11969 -0.00381 0.06210 -0.10033 0.00171
16 0.12684 -0.00396 -0.03413 0.00005 0.00156 0.10423
17 -0.01473 0.00531 0.11473 -0.00471 -0.00280 -0.07635
18 -0.00481 0.08361 -0.00177 -0.02636 -0.00178 -0.01039
19 0.06913 -0.00142 -0.06663 -0.00295 -0.01095 0.03224
20 0.00790 -0.00241 -0.02027 -0.00078 -0.00072 -0.09135
21 -0.00076 0.06919 0.00080 -0.06308 -0.12746 -0.00052
22 -0.05383 -0.00167 -0.06052 0.00217 0.00274 -0.04948
23 0.09097 -0.00941 -0.03808 -0.00091 -0.00010 -0.06766
24 0.00226 -0.03065 0.00728 0.01971 0.02671 0.00378
25 0.07477 -0.00976 -0.06278 0.00051 -0.00402 -0.15426
26 0.10039 -0.00893 -0.03227 0.00081 -0.00004 -0.01811
27 -0.01391 -0.03447 0.00221 -0.01105 -0.04480 0.02386
28 -0.03839 -0.00950 0.08221 -0.01763 -0.01596 0.04458
29 -0.09397 0.00623 -0.08432 0.00501 0.00272 0.14860
30 -0.01004 -0.16344 -0.01432 -0.18313 -0.19203 0.00922
31 -0.14462 0.01152 0.00097 -0.07319 0.00557 0.13030
32 -0.00820 0.00488 0.11276 -0.00544 -0.00156 0.00551
33 0.00795 -0.01512 -0.02661 -0.85895 0.04926 -0.00033
34 0.07890 -0.03594 0.10042 -0.01765 0.01917 0.01362
35 0.13697 -0.01173 -0.04363 0.00359 0.00346 0.07734
36 -0.03992 -0.35302 0.00216 -0.15254 0.23065 -0.00717
37 0.13180 -0.01451 -0.02360 0.00388 0.05484 0.22060
38 -0.01170 0.00612 0.11763 -0.00369 -0.00121 -0.01017
39 -0.01499 -0.05212 0.01271 0.00069 0.57621 -0.02125
19 20 21 22 23 24
P.Frequency 795.15 815.73 877.64 884.62 1044.50 1098.74
1 0.00045 -0.00008 0.07492 0.01378 0.01409 0.04441
2 0.00042 0.00038 0.00312 0.00074 0.00330 0.00625
3 0.01787 0.00593 -0.00630 -0.00178 -0.00133 -0.00379
4 -0.00870 0.00080 -0.02114 -0.00473 -0.01027 -0.04576
5 -0.00032 -0.00148 0.05102 0.01062 -0.01466 0.07124
6 -0.08760 0.02119 0.00146 -0.00004 0.00103 0.00408
7 0.01083 0.00308 -0.06420 -0.01310 -0.07142 0.09848
8 0.00141 0.00103 0.07207 0.01599 0.01437 -0.07995
9 0.12313 0.05712 0.00592 0.00730 0.00635 -0.00874
10 -0.00156 -0.00061 -0.06313 -0.01128 0.02489 -0.03376
11 0.00185 0.00215 -0.10568 -0.02005 0.13278 0.02380
12 -0.02529 -0.03696 0.00137 0.01923 -0.00178 0.00315
13 -0.00485 0.00156 0.14741 0.02410 0.10549 -0.03429
14 -0.00025 -0.00117 0.01482 0.00259 -0.03227 0.03894
15 -0.03383 0.02268 0.00577 -0.09410 -0.00914 0.00336
16 -0.00348 0.00850 0.00360 0.00843 0.00089 0.04699
17 -0.00319 0.00003 0.05816 0.01050 -0.09875 -0.09609
18 -0.05723 0.09340 -0.01709 0.07801 -0.00063 -0.00341
19 0.01009 -0.01025 -0.05082 -0.01186 -0.02945 -0.06844
20 -0.00129 -0.00187 -0.00560 -0.00214 0.02282 0.03450
21 0.09941 -0.13572 0.00972 -0.02256 0.00294 0.00546
22 -0.00216 0.00257 -0.03467 -0.00680 0.01015 0.00892
23 0.00062 0.00033 -0.07731 -0.01632 0.00084 -0.01803
24 -0.02596 0.03566 0.00125 0.01025 -0.00104 -0.00038
25 -0.00048 -0.00040 -0.04239 -0.00914 0.03544 -0.28005
26 0.00137 0.00138 -0.03808 -0.00754 0.00970 -0.10492
27 -0.02643 -0.02283 -0.00049 0.00594 -0.00724 0.02260
28 -0.05564 -0.04736 0.04316 0.01245 -0.34162 0.22707
29 0.00079 0.00126 0.13591 0.02932 -0.14736 -0.00200
30 -0.62525 -0.50508 -0.02260 0.03727 0.03391 -0.02511
31 0.00898 0.02899 -0.12660 -0.04362 -0.11424 -0.28795
32 0.00119 0.00275 -0.06564 -0.01127 0.21729 0.15626
33 0.07240 0.29144 0.05640 -0.18882 0.00649 0.02974
34 0.02315 -0.02853 0.13102 0.09141 0.11381 -0.03283
35 0.00206 -0.00268 0.13176 0.02919 -0.13801 0.37623
36 0.28184 -0.31704 -0.15079 0.67136 -0.01579 -0.00200
37 0.02347 -0.02915 -0.06932 -0.06152 -0.31769 -0.03467
38 -0.00064 0.00165 0.00379 -0.00096 -0.29675 -0.14861
39 0.20457 -0.36517 0.11263 -0.51546 0.03493 -0.00537
25 26 27 28 29 30
P.Frequency 1151.72 1154.81 1229.97 1237.99 1357.36 1417.99
1 0.05450 0.05803 0.03782 0.04307 0.01740 0.01516
2 0.02228 0.02040 -0.03437 0.00671 0.02321 0.03437
3 -0.00480 -0.00510 -0.00320 -0.00376 -0.00158 -0.00146
4 -0.07030 -0.08359 -0.11781 -0.12635 0.00016 0.03112
5 0.06076 0.02946 -0.04988 0.00310 -0.06829 -0.12077
6 0.00622 0.00743 0.01058 0.01128 -0.00002 -0.00269
7 -0.03459 -0.04812 -0.01658 -0.05549 0.02638 -0.04054
8 -0.03420 -0.04515 0.02125 -0.02388 -0.00180 0.02452
9 0.00302 0.00424 0.00126 0.00484 -0.00224 0.00369
10 0.01197 0.06922 0.01596 0.06184 -0.09086 -0.01960
11 0.01627 -0.01269 0.04379 0.00807 0.04947 0.04750
12 -0.00062 -0.00611 -0.00192 -0.00576 0.00793 0.00157
13 -0.00094 -0.01688 -0.00867 -0.01065 -0.02632 0.05778
14 -0.04089 0.02260 -0.02366 0.06635 -0.01896 -0.02863
15 -0.00025 0.00110 0.00098 0.00065 0.00214 -0.00475
16 0.01466 0.02816 0.06585 -0.05907 0.11730 -0.06552
17 0.00922 0.00223 -0.02896 -0.01522 0.06271 -0.03694
18 -0.00165 -0.00262 -0.00586 0.00484 -0.01031 0.00574
19 0.01736 -0.02487 -0.09728 0.13449 -0.00358 -0.06835
20 -0.02364 0.01137 0.06323 -0.07338 0.04452 -0.06839
21 -0.00128 0.00234 0.00884 -0.01150 0.00014 0.00623
22 0.00241 0.00103 0.00890 -0.00899 -0.02534 0.04543
23 0.00479 -0.00532 -0.00853 0.01359 -0.02986 0.07823
24 -0.00023 0.00000 -0.00076 0.00072 0.00233 -0.00427
25 -0.28733 -0.25215 0.53616 0.03604 -0.29072 -0.36408
26 -0.09664 -0.08798 0.13807 0.00534 -0.08895 -0.10571
27 0.02262 0.01871 -0.05457 -0.00856 0.02857 0.03199
28 -0.01727 -0.38582 0.22373 0.34268 0.20111 0.25184
29 -0.01966 -0.25124 0.18402 0.23392 0.10111 0.20196
30 0.00372 0.03740 -0.01215 -0.02299 -0.02112 -0.01901
31 -0.27329 0.52861 0.13031 0.05283 0.27829 0.13477
32 0.17259 -0.26228 -0.01383 0.01714 -0.15309 -0.02394
33 0.02103 -0.04645 -0.01128 -0.00476 -0.02262 -0.01525
34 0.00327 -0.01535 -0.00355 -0.01163 -0.02603 0.06459
35 -0.58330 0.22664 -0.02029 -0.00094 -0.36228 0.19590
36 0.00188 0.00408 0.00016 0.00195 0.00426 -0.00821
37 0.40776 0.09324 0.25941 -0.30303 -0.31124 0.20275
38 0.24596 0.04234 0.08602 -0.16118 -0.19691 0.12023
39 -0.03430 -0.00891 -0.02466 0.03064 0.02717 -0.01516
31 32 33 34 35 36
P.Frequency 1485.41 1547.58 1551.74 1608.11 3076.42 3110.93
1 0.02114 -0.01637 -0.00145 0.00881 -0.00075 0.00010
2 0.01579 0.01097 -0.01152 0.01492 -0.00006 0.00004
3 -0.00188 0.00138 0.00021 -0.00074 0.00006 -0.00001
4 -0.06656 0.08673 -0.05000 -0.05473 0.00473 -0.00011
5 -0.08310 -0.00227 0.05587 -0.12273 0.00107 -0.00051
6 0.00594 -0.00771 0.00441 0.00494 -0.00042 0.00001
7 0.02474 -0.11186 0.08447 0.08563 0.04101 -0.00039
8 0.07008 -0.06902 -0.02550 0.09400 -0.06894 0.00241
9 -0.00244 0.01019 -0.00757 -0.00788 -0.00354 0.00003
10 0.05470 0.05123 -0.14064 -0.00915 0.00264 0.00827
11 0.01281 0.02514 0.09015 -0.05668 0.00781 0.01268
12 -0.00538 -0.00447 0.01271 0.00028 -0.00026 -0.00074
13 -0.04287 0.00197 0.07328 0.01328 0.00195 -0.07479
14 -0.15169 -0.01523 -0.07898 0.11511 0.00082 0.00017
15 0.00404 -0.00047 -0.00626 -0.00096 -0.00018 0.00659
16 0.02557 -0.03583 -0.08511 -0.05697 0.00055 0.01331
17 0.08603 -0.03060 -0.01209 -0.08697 -0.00194 -0.01981
18 -0.00274 0.00308 0.00746 0.00524 -0.00007 -0.00114
19 0.06204 0.05767 0.09842 0.04780 -0.00085 0.00043
20 0.02360 0.16260 0.00813 0.09558 0.00092 -0.00077
21 -0.00526 -0.00520 -0.00867 -0.00441 0.00007 -0.00003
22 -0.02490 -0.04113 -0.01817 -0.01452 -0.00007 -0.00024
23 -0.01897 -0.08481 -0.02086 -0.02690 -0.00038 -0.00007
24 0.00200 0.00364 0.00161 0.00139 -0.00001 0.00002
25 -0.12389 -0.10887 0.09782 -0.12691 -0.00859 0.00043
26 -0.03905 -0.02366 0.02814 -0.03757 0.00132 -0.00015
27 0.01221 0.01069 -0.01075 0.01149 0.00083 -0.00019
28 -0.12839 0.22769 -0.00840 -0.16963 -0.49367 0.00861
29 -0.01151 0.13132 -0.08204 -0.06103 0.80840 -0.01540
30 0.01667 -0.02122 -0.00003 0.01612 0.04327 -0.00078
31 -0.25840 0.04967 0.23679 -0.06441 -0.05342 -0.09710
32 0.18823 0.03517 -0.11074 -0.02977 -0.10647 -0.17409
33 0.02123 -0.00487 -0.02007 0.00985 0.00419 0.00901
34 -0.05262 0.00561 0.07868 0.01279 -0.01429 0.88231
35 0.36851 0.09952 0.10602 -0.16156 -0.00073 0.00289
36 0.00753 0.00022 -0.01161 -0.00105 0.00164 -0.07805
37 -0.06303 0.14431 0.13959 0.13079 -0.01285 -0.15753
38 0.04779 0.08844 0.12500 0.02369 0.02194 0.25649
39 0.00995 -0.00993 -0.01135 -0.01357 0.00163 0.01369
37 38 39
P.Frequency 3145.71 3165.51 3828.53
1 -0.00005 -0.00037 0.02056
2 0.00019 -0.00022 -0.05619
3 0.00001 0.00003 -0.00178
4 -0.00011 0.00086 0.00023
5 -0.00085 0.00110 -0.00288
6 0.00001 -0.00008 -0.00002
7 -0.00163 0.00775 -0.00094
8 0.00088 -0.00909 0.00090
9 0.00013 -0.00066 0.00009
10 0.01358 -0.03546 0.00005
11 0.02197 -0.06776 -0.00002
12 -0.00118 0.00318 -0.00004
13 -0.02046 -0.02597 -0.00010
14 -0.00307 0.00129 -0.00017
15 0.00179 0.00232 -0.00001
16 -0.03857 -0.00893 0.00025
17 0.06519 0.01838 -0.00009
18 0.00336 0.00077 -0.00003
19 0.00257 0.00050 -0.00046
20 0.00177 0.00039 0.00058
21 -0.00022 -0.00005 0.00004
22 -0.00031 -0.00011 0.00011
23 -0.00053 -0.00019 0.00011
24 0.00005 -0.00001 -0.00002
25 -0.00048 -0.00015 -0.31882
26 -0.00026 0.00138 0.91259
27 -0.00011 -0.00005 0.02761
28 0.00587 -0.06486 0.00251
29 -0.00763 0.09767 -0.00176
30 -0.00081 0.00597 -0.00003
31 -0.14523 0.41298 -0.00061
32 -0.26502 0.77035 -0.00071
33 0.01314 -0.03744 0.00001
34 0.22696 0.27294 -0.00009
35 0.00602 -0.00028 -0.00009
36 -0.01982 -0.02438 0.00025
37 0.44996 0.11600 0.00045
38 -0.75030 -0.19960 0.00014
39 -0.03967 -0.00961 0.00022
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.454 -0.005 -0.002
2 -0.000 || -0.043 -0.051 0.077
3 -0.000 || 0.011 0.030 0.179
4 0.000 || -0.055 -0.004 -0.577
5 0.000 || 0.232 -0.300 -0.001
6 0.000 || -0.058 -0.340 -0.001
7 153.129 || -0.070 -0.010 0.371
8 251.018 || 0.081 0.117 -1.112
9 302.814 || -0.024 -0.050 -0.720
10 318.019 || 0.242 0.199 0.003
11 447.134 || 0.006 0.066 0.262
12 463.592 || -0.380 -0.241 0.019
13 550.606 || 0.285 -0.197 -0.081
14 557.918 || -0.044 0.005 0.544
15 589.897 || 0.117 0.135 -0.032
16 657.288 || 0.010 0.127 -1.184
17 721.971 || 0.004 0.017 0.343
18 743.635 || 0.195 -0.263 0.020
19 795.147 || -0.029 -0.009 0.036
20 815.729 || 0.051 0.116 0.919
21 877.645 || -0.575 0.734 0.073
22 884.621 || -0.158 0.104 -0.142
23 1044.495 || -0.511 -0.375 0.040
24 1098.736 || -1.304 0.313 0.099
25 1151.720 || -1.598 -0.837 0.139
26 1154.811 || -1.620 -0.181 0.142
27 1229.973 || -0.060 -0.248 -0.001
28 1237.987 || -1.354 -0.024 0.120
29 1357.358 || 0.181 0.222 -0.013
30 1417.994 || -1.016 -1.251 0.091
31 1485.409 || 0.075 0.329 0.004
32 1547.577 || 1.778 2.393 -0.155
33 1551.742 || 0.575 0.687 -0.058
34 1608.108 || 0.462 2.356 -0.040
35 3076.419 || 1.014 -0.859 -0.087
36 3110.930 || -0.932 -0.168 0.081
37 3145.709 || 0.526 -1.140 -0.045
38 3165.507 || -0.735 -0.606 0.065
39 3828.534 || -0.414 0.276 0.037
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.008922 0.206 8.698 1.967
2 -0.000 || 0.000450 0.010 0.438 0.099
3 -0.000 || 0.001427 0.033 1.391 0.315
4 0.000 || 0.014555 0.336 14.189 3.209
5 0.000 || 0.006243 0.144 6.086 1.376
6 0.000 || 0.005147 0.119 5.018 1.135
7 153.129 || 0.006180 0.143 6.024 1.362
8 251.018 || 0.054511 1.258 53.140 12.018
9 302.814 || 0.022623 0.522 22.054 4.988
10 318.019 || 0.004251 0.098 4.144 0.937
11 447.134 || 0.003156 0.073 3.076 0.696
12 463.592 || 0.008817 0.203 8.595 1.944
13 550.606 || 0.005467 0.126 5.329 1.205
14 557.918 || 0.012934 0.298 12.609 2.851
15 589.897 || 0.001420 0.033 1.385 0.313
16 657.288 || 0.061468 1.418 59.922 13.552
17 721.971 || 0.005117 0.118 4.988 1.128
18 743.635 || 0.004674 0.108 4.556 1.030
19 795.147 || 0.000094 0.002 0.092 0.021
20 815.729 || 0.037303 0.861 36.364 8.224
21 877.645 || 0.037931 0.875 36.977 8.362
22 884.621 || 0.002431 0.056 2.370 0.536
23 1044.495 || 0.017489 0.403 17.049 3.856
24 1098.736 || 0.078395 1.809 76.423 17.283
25 1151.720 || 0.141798 3.271 138.232 31.262
26 1154.811 || 0.116049 2.677 113.131 25.585
27 1229.973 || 0.002814 0.065 2.743 0.620
28 1237.987 || 0.080061 1.847 78.047 17.651
29 1357.358 || 0.003556 0.082 3.466 0.784
30 1417.994 || 0.112914 2.605 110.074 24.894
31 1485.409 || 0.004947 0.114 4.822 1.091
32 1547.577 || 0.386310 8.912 376.594 85.168
33 1551.742 || 0.034935 0.806 34.057 7.702
34 1608.108 || 0.249905 5.766 243.620 55.096
35 3076.419 || 0.076912 1.774 74.978 16.957
36 3110.930 || 0.039133 0.903 38.149 8.628
37 3145.709 || 0.068364 1.577 66.645 15.072
38 3165.507 || 0.039511 0.912 38.518 8.711
39 3828.534 || 0.010764 0.248 10.494 2.373
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 1141.1s wall: 5204.7s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
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
O 6-311++G(2d,2p) 11 29 5s4p2d
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 8.000 1.576
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 6.000 1.635
8 8.000 1.576
9 1.000 1.172
10 1.000 1.172
11 1.000 1.172
12 1.000 1.172
13 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -4.17095387 0.46041621 0.33017963 1.576
2 -1.54971833 0.52399087 0.09957080 1.635
3 -0.27120869 2.79539541 -0.01481098 1.635
4 2.37204381 2.90461153 -0.24782910 1.635
5 3.68268523 0.62471132 -0.36104141 1.635
6 2.41647860 -1.67536734 -0.24832222 1.635
7 -0.27802407 -1.90228938 -0.01047683 1.635
8 -1.44498746 -3.98754026 0.09451794 1.576
9 -4.73924890 2.18442914 0.37901074 1.172
10 -1.35367807 4.54449866 0.07842999 1.172
11 3.33758443 4.70529286 -0.33403837 1.172
12 5.72707291 0.63764702 -0.54045878 1.172
13 3.46087687 -3.43596462 -0.33848021 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 71, 0 ) 0
2 ( 34, 0 ) 0
3 ( 44, 0 ) 0
4 ( 48, 0 ) 0
5 ( 49, 0 ) 0
6 ( 47, 0 ) 0
7 ( 36, 0 ) 0
8 ( 90, 0 ) 0
9 ( 64, 0 ) 0
10 ( 66, 0 ) 0
11 ( 68, 0 ) 0
12 ( 68, 0 ) 0
13 ( 69, 0 ) 0
number of -cosmo- surface points = 754
molecular surface = 129.539 angstrom**2
molecular volume = 63.686 angstrom**3
G(cav/disp) = 1.508 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
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: 282
number of shells: 118
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.
--- ---------- --------- --------- ---------
O 0.60 49 16.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 617
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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11922E-06
Largest S eigenvalue : 6.77801E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 6.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5O2 charge=-1 mult=1 machinejob:cascade
Time after variat. SCF: 1514.6
Time prior to 1st pass: 1514.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62084268
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -382.2527683237 -7.19D+02 7.06D-07 2.02D-09 1516.2
d= 0,ls=0.0,diis 2 -382.2527683234 2.86D-10 1.67D-06 4.26D-09 1517.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62081140
Stack Space remaining (MW): 62.26 62257404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -382.3603606910 -1.08D-01 1.72D-02 3.15D-02 1520.6
d= 0,ls=0.0,diis 2 -382.3682765337 -7.92D-03 8.23D-04 3.36D-02 1523.3
d= 0,ls=0.0,diis 3 -382.3717257077 -3.45D-03 6.90D-04 5.62D-03 1526.0
d= 0,ls=0.0,diis 4 -382.3721597336 -4.34D-04 1.47D-04 1.06D-03 1528.7
d= 0,ls=0.0,diis 5 -382.3722291368 -6.94D-05 3.71D-05 8.99D-05 1531.4
d= 0,ls=0.0,diis 6 -382.3722399854 -1.08D-05 1.14D-05 1.70D-05 1534.1
d= 0,ls=0.0,diis 7 -382.3722448271 -4.84D-06 4.22D-06 9.16D-07 1536.8
d= 0,ls=0.0,diis 8 -382.3722436116 1.22D-06 2.22D-06 8.57D-08 1539.5
d= 0,ls=0.0,diis 9 -382.3722436259 -1.42D-08 9.64D-07 1.80D-08 1542.2
Total DFT energy = -382.372243625864
One electron energy = -1210.555694874421
Coulomb energy = 531.999437491834
Exchange-Corr. energy = -51.916717777421
Nuclear repulsion energy = 337.119955585705
COSMO energy = 10.980775948438
Numeric. integr. density = 57.999995812956
Total iterative time = 27.6s
COSMO solvation results
-----------------------
gas phase energy = -382.252768323413
sol phase energy = -382.372243625864
(electrostatic) solvation energy = 0.119475302451 ( 74.97 kcal/mol)
COSMO solvation results
-----------------------
gas phase energy = -382.252768323413
sol phase energy = -382.372243625864
(electrostatic) solvation energy = 0.119475302451 ( 74.97 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.915786D+01
MO Center= -2.2D+00, 2.4D-01, 1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552715 1 O s 2 0.463254 1 O s
10 0.038776 1 O s 43 0.030327 2 C s
Vector 2 Occ=2.000000D+00 E=-1.907191D+01
MO Center= -7.6D-01, -2.1D+00, 5.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552697 8 O s 205 0.463312 8 O s
213 0.045816 8 O s 39 -0.025814 2 C s
155 -0.025156 6 C s
Vector 3 Occ=2.000000D+00 E=-1.022343D+01
MO Center= -1.8D-01, -9.4D-01, -2.6D-03, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.551047 7 C s 176 0.441517 7 C s
30 0.125919 2 C s 31 0.100898 2 C s
184 0.048039 7 C s 180 0.034323 7 C s
Vector 4 Occ=2.000000D+00 E=-1.022255D+01
MO Center= -7.9D-01, 2.1D-01, 5.0D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.551067 2 C s 31 0.441358 2 C s
175 -0.125997 7 C s 176 -0.100912 7 C s
39 0.057859 2 C s 35 0.032800 2 C s
188 0.029749 7 C s
Vector 5 Occ=2.000000D+00 E=-1.017240D+01
MO Center= -1.4D-01, 1.5D+00, -7.9D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564918 3 C s 60 0.452536 3 C s
159 -0.045620 6 C s 68 0.042112 3 C s
64 0.038644 3 C s 155 0.027334 6 C s
101 0.026696 4 C s
Vector 6 Occ=2.000000D+00 E=-1.016963D+01
MO Center= 1.9D+00, 3.3D-01, -1.9D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564383 5 C s 118 0.452166 5 C s
126 0.046983 5 C s 130 -0.043662 5 C s
43 -0.042254 2 C s 122 0.036850 5 C s
188 0.030261 7 C s 88 0.026096 4 C s
Vector 7 Occ=2.000000D+00 E=-1.016341D+01
MO Center= 1.3D+00, 1.5D+00, -1.3D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564333 4 C s 89 0.452112 4 C s
97 0.044029 4 C s 93 0.037975 4 C s
188 -0.035556 7 C s 101 -0.033806 4 C s
117 -0.026185 5 C s
Vector 8 Occ=2.000000D+00 E=-1.015814D+01
MO Center= 1.3D+00, -8.9D-01, -1.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564976 6 C s 147 0.452656 6 C s
155 0.044328 6 C s 151 0.036847 6 C s
159 -0.025523 6 C s
Vector 9 Occ=2.000000D+00 E=-1.057430D+00
MO Center= -2.0D+00, 3.3D-01, 1.5D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.501882 1 O s 10 0.354963 1 O s
2 -0.170597 1 O s 35 0.134717 2 C s
39 0.119216 2 C s 1 -0.110589 1 O s
233 0.088340 9 H s 209 0.072806 8 O s
180 0.070678 7 C s 40 0.069379 2 C px
Vector 10 Occ=2.000000D+00 E=-9.909222D-01
MO Center= -6.2D-01, -1.7D+00, 3.7D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.460487 8 O s 213 0.382373 8 O s
180 0.186310 7 C s 184 0.168511 7 C s
205 -0.161206 8 O s 39 -0.109444 2 C s
204 -0.104483 8 O s 6 -0.102283 1 O s
10 -0.100896 1 O s 155 -0.093760 6 C s
Vector 11 Occ=2.000000D+00 E=-8.353967D-01
MO Center= 6.9D-01, 5.2D-01, -8.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.236871 4 C s 122 0.235444 5 C s
64 0.231007 3 C s 151 0.182833 6 C s
35 0.162128 2 C s 180 0.104798 7 C s
209 -0.099668 8 O s 213 -0.097659 8 O s
97 0.091904 4 C s 89 -0.089751 4 C s
Vector 12 Occ=2.000000D+00 E=-7.354199D-01
MO Center= 5.7D-01, 3.4D-01, -6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.266186 3 C s 151 -0.249784 6 C s
122 -0.243513 5 C s 35 0.214544 2 C s
155 -0.123692 6 C s 68 0.121636 3 C s
6 -0.104361 1 O s 60 -0.102385 3 C s
126 -0.099580 5 C s 147 0.096616 6 C s
Vector 13 Occ=2.000000D+00 E=-7.135091D-01
MO Center= 3.9D-01, 2.6D-01, -5.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.271750 4 C s 180 -0.234260 7 C s
35 -0.211397 2 C s 151 -0.157300 6 C s
209 0.155730 8 O s 213 0.151308 8 O s
122 0.115257 5 C s 39 -0.113426 2 C s
155 -0.111605 6 C s 97 0.110808 4 C s
Vector 14 Occ=2.000000D+00 E=-6.183498D-01
MO Center= -2.5D-01, 2.4D-01, 2.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.195740 3 C s 151 0.184657 6 C s
68 0.167274 3 C s 43 0.163108 2 C s
35 -0.140907 2 C s 122 -0.139255 5 C s
188 0.133525 7 C s 189 0.129948 7 C px
7 -0.128064 1 O px 8 0.127859 1 O py
Vector 15 Occ=2.000000D+00 E=-5.816770D-01
MO Center= 4.7D-01, 2.9D-01, -6.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.228702 7 C s 93 0.203217 4 C s
122 -0.183557 5 C s 152 -0.127061 6 C px
209 -0.125024 8 O s 37 -0.122942 2 C py
65 0.122458 3 C px 35 -0.120323 2 C s
213 -0.114880 8 O s 126 -0.108853 5 C s
Vector 16 Occ=2.000000D+00 E=-5.332267D-01
MO Center= -3.0D-01, 4.1D-01, 6.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.171100 1 O px 130 0.159558 5 C s
36 -0.152984 2 C px 8 -0.150853 1 O py
151 0.135538 6 C s 11 0.129712 1 O px
66 0.122234 3 C py 188 -0.121488 7 C s
3 0.116448 1 O px 155 0.113408 6 C s
Vector 17 Occ=2.000000D+00 E=-4.850967D-01
MO Center= 6.0D-01, 4.1D-01, -7.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.158405 4 C px 123 0.135829 5 C px
65 -0.133222 3 C px 8 0.129291 1 O py
180 0.117413 7 C s 90 0.113520 4 C px
213 -0.106609 8 O s 264 0.106593 12 H s
124 0.105988 5 C py 153 -0.104201 6 C py
Vector 18 Occ=2.000000D+00 E=-4.667688D-01
MO Center= 8.5D-02, 2.1D-01, -2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.145790 1 O px 181 0.136118 7 C px
37 0.134848 2 C py 66 -0.134870 3 C py
11 0.114654 1 O px 123 -0.113270 5 C px
211 -0.111939 8 O py 68 -0.110215 3 C s
180 -0.107434 7 C s 124 0.104480 5 C py
Vector 19 Occ=2.000000D+00 E=-4.294763D-01
MO Center= 2.9D-01, -1.2D-01, -4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.162072 8 O s 95 0.142405 4 C py
159 0.139476 6 C s 182 0.137027 7 C py
35 0.130220 2 C s 211 -0.127222 8 O py
210 -0.125507 8 O px 209 0.110688 8 O s
122 -0.108735 5 C s 36 0.105686 2 C px
Vector 20 Occ=2.000000D+00 E=-4.203621D-01
MO Center= -8.7D-01, -1.3D-01, 5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231324 1 O pz 13 0.208075 1 O pz
38 0.188004 2 C pz 5 0.158702 1 O pz
183 0.158532 7 C pz 212 0.125827 8 O pz
34 0.122498 2 C pz 216 0.113851 8 O pz
42 0.109998 2 C pz 179 0.104032 7 C pz
Vector 21 Occ=2.000000D+00 E=-4.125927D-01
MO Center= 2.5D-01, -2.2D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155152 6 C py 211 -0.149300 8 O py
66 0.135384 3 C py 213 0.123592 8 O s
182 0.122824 7 C py 215 -0.121932 8 O py
274 -0.113179 13 H s 157 0.109063 6 C py
149 0.108147 6 C py 244 0.108139 10 H s
Vector 22 Occ=2.000000D+00 E=-4.053328D-01
MO Center= -6.0D-01, -2.3D-01, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226233 1 O py 10 -0.188702 1 O s
12 0.184189 1 O py 43 -0.168907 2 C s
4 0.158878 1 O py 211 0.154701 8 O py
181 -0.141739 7 C px 101 0.133148 4 C s
6 -0.129483 1 O s 188 0.125418 7 C s
Vector 23 Occ=2.000000D+00 E=-3.612049D-01
MO Center= 5.9D-01, 4.2D-01, -7.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.187748 3 C px 94 -0.188537 4 C px
123 0.163701 5 C px 61 0.133609 3 C px
7 0.132487 1 O px 90 -0.132946 4 C px
127 0.127049 5 C px 264 0.126669 12 H s
11 0.117534 1 O px 98 -0.117735 4 C px
Vector 24 Occ=2.000000D+00 E=-3.580848D-01
MO Center= -9.5D-01, -5.9D-01, 6.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.285158 1 O pz 13 0.265054 1 O pz
212 -0.201078 8 O pz 5 0.196200 1 O pz
216 -0.184734 8 O pz 183 -0.158986 7 C pz
208 -0.139197 8 O pz 154 -0.111170 6 C pz
179 -0.107104 7 C pz 187 -0.099084 7 C pz
Vector 25 Occ=2.000000D+00 E=-3.524708D-01
MO Center= 4.5D-01, 2.3D-01, -5.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.168288 4 C py 124 -0.165364 5 C py
153 0.154878 6 C py 37 0.143595 2 C py
274 -0.123073 13 H s 66 -0.121884 3 C py
91 0.119428 4 C py 120 -0.119082 5 C py
41 0.118343 2 C py 128 -0.118362 5 C py
Vector 26 Occ=2.000000D+00 E=-3.254610D-01
MO Center= 5.4D-01, 1.7D-01, -6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199466 4 C pz 212 -0.198827 8 O pz
216 -0.188182 8 O pz 125 0.174873 5 C pz
100 0.158119 4 C pz 67 0.148088 3 C pz
129 0.137688 5 C pz 208 -0.137859 8 O pz
92 0.132116 4 C pz 121 0.115620 5 C pz
Vector 27 Occ=2.000000D+00 E=-2.468122D-01
MO Center= -5.1D-01, -1.7D+00, 2.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.336033 8 O px 210 0.326307 8 O px
43 0.307896 2 C s 159 -0.288550 6 C s
206 0.229529 8 O px 215 -0.185328 8 O py
211 -0.183212 8 O py 185 -0.165321 7 C px
72 -0.162623 3 C s 189 0.138330 7 C px
Vector 28 Occ=2.000000D+00 E=-2.420705D-01
MO Center= 3.7D-01, 3.3D-01, -5.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.222592 3 C pz 71 0.203650 3 C pz
154 -0.199182 6 C pz 158 -0.185699 6 C pz
125 -0.174460 5 C pz 129 -0.164765 5 C pz
9 -0.158471 1 O pz 13 -0.158979 1 O pz
63 0.148359 3 C pz 38 0.133756 2 C pz
Vector 29 Occ=2.000000D+00 E=-1.899205D-01
MO Center= 6.3D-02, -3.0D-01, -2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.236801 8 O pz 212 0.226568 8 O pz
100 0.203928 4 C pz 42 -0.195229 2 C pz
96 0.189890 4 C pz 38 -0.180043 2 C pz
158 -0.159986 6 C pz 208 0.157741 8 O pz
154 -0.144057 6 C pz 187 -0.143758 7 C pz
Vector 30 Occ=0.000000D+00 E=-5.533565D-03
MO Center= 4.1D-01, 2.6D-01, -5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.645135 3 C pz 162 0.585526 6 C pz
46 -0.420220 2 C pz 133 -0.392810 5 C pz
42 -0.339680 2 C pz 158 0.338235 6 C pz
71 0.336455 3 C pz 129 -0.233984 5 C pz
67 0.206354 3 C pz 104 -0.206312 4 C pz
Vector 31 Occ=0.000000D+00 E=-5.276273D-03
MO Center= -5.3D-01, 9.3D-01, 1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.444848 6 C s 101 3.414268 4 C s
130 3.427263 5 C s 73 -2.670705 3 C px
72 -2.214038 3 C s 246 -1.833398 10 H s
43 1.799844 2 C s 189 1.576586 7 C px
45 -1.454488 2 C py 276 -1.391666 13 H s
Vector 32 Occ=0.000000D+00 E= 6.324853D-03
MO Center= 9.6D-01, 6.7D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.723317 7 C s 159 4.602887 6 C s
72 3.545926 3 C s 189 -3.036185 7 C px
160 -2.733452 6 C px 130 2.409623 5 C s
266 -2.389394 12 H s 73 2.186029 3 C px
102 1.914513 4 C px 132 -1.877185 5 C py
Vector 33 Occ=0.000000D+00 E= 1.224214D-02
MO Center= 7.5D-01, 2.9D-01, -9.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.871999 4 C pz 133 -0.760231 5 C pz
187 0.403003 7 C pz 75 -0.395021 3 C pz
100 0.370054 4 C pz 129 -0.329415 5 C pz
183 0.224459 7 C pz 42 -0.220976 2 C pz
96 0.213929 4 C pz 220 -0.210442 8 O pz
Vector 34 Occ=0.000000D+00 E= 1.248012D-02
MO Center= 7.2D-01, -2.2D-02, -7.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.801555 7 C s 72 -5.011643 3 C s
101 4.800135 4 C s 102 -3.785240 4 C px
276 -3.793032 13 H s 43 -3.400359 2 C s
160 3.395509 6 C px 256 2.956111 11 H s
161 -2.500401 6 C py 189 2.384252 7 C px
Vector 35 Occ=0.000000D+00 E= 3.470493D-02
MO Center= 1.1D+00, 8.1D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.646695 2 C s 188 -6.223191 7 C s
159 -5.977761 6 C s 130 5.599235 5 C s
266 5.505211 12 H s 131 -5.336039 5 C px
161 -3.770638 6 C py 44 3.461768 2 C px
246 -3.376422 10 H s 45 -2.865811 2 C py
Vector 36 Occ=0.000000D+00 E= 3.908889D-02
MO Center= 6.9D-01, 5.4D-01, -8.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.172911 10 H s 256 -3.789892 11 H s
276 3.662171 13 H s 43 -3.011624 2 C s
103 2.957120 4 C py 74 -2.756569 3 C py
160 -2.380961 6 C px 131 1.828932 5 C px
101 1.722284 4 C s 188 -1.625777 7 C s
Vector 37 Occ=0.000000D+00 E= 5.474756D-02
MO Center= 7.5D-01, 4.2D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.774678 7 C s 191 -0.528990 7 C pz
101 0.525209 4 C s 133 -0.441875 5 C pz
43 -0.396988 2 C s 130 -0.346794 5 C s
72 -0.295730 3 C s 104 -0.287473 4 C pz
75 -0.261935 3 C pz 44 -0.259756 2 C px
Vector 38 Occ=0.000000D+00 E= 5.524046D-02
MO Center= 2.7D-01, 4.4D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.254304 7 C s 101 8.212185 4 C s
43 -6.422862 2 C s 130 -5.888109 5 C s
72 -4.372549 3 C s 44 -4.162182 2 C px
160 3.521099 6 C px 189 3.344846 7 C px
246 2.997650 10 H s 74 -2.947099 3 C py
Vector 39 Occ=0.000000D+00 E= 7.053013D-02
MO Center= 3.4D-01, -3.1D-02, -5.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.506826 4 C s 188 10.244922 7 C s
159 -9.203725 6 C s 43 -7.842346 2 C s
130 -7.755342 5 C s 103 -7.054154 4 C py
256 6.225980 11 H s 266 -6.104965 12 H s
131 5.988248 5 C px 246 -5.746333 10 H s
Vector 40 Occ=0.000000D+00 E= 8.297476D-02
MO Center= 2.4D-01, 1.3D-01, -4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.934384 3 C pz 162 -0.821049 6 C pz
191 -0.782708 7 C pz 46 0.593732 2 C pz
100 -0.215834 4 C pz 187 0.203274 7 C pz
129 0.185279 5 C pz 42 -0.167161 2 C pz
71 -0.144850 3 C pz 158 0.138667 6 C pz
Vector 41 Occ=0.000000D+00 E= 8.601899D-02
MO Center= 2.8D-01, 1.8D-02, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.234710 7 C pz 46 0.706725 2 C pz
104 -0.643890 4 C pz 162 -0.605677 6 C pz
133 -0.437090 5 C pz 100 0.197905 4 C pz
129 0.194306 5 C pz 42 -0.180428 2 C pz
187 -0.161662 7 C pz 220 -0.154341 8 O pz
Vector 42 Occ=0.000000D+00 E= 9.141811D-02
MO Center= -3.0D-01, -5.7D-01, 8.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.362726 2 C s 159 -14.605810 6 C s
130 10.737856 5 C s 189 7.923953 7 C px
72 -7.815372 3 C s 44 6.895465 2 C px
190 -6.619455 7 C py 160 6.190567 6 C px
101 -4.672874 4 C s 73 -4.617194 3 C px
Vector 43 Occ=0.000000D+00 E= 1.064218D-01
MO Center= -1.9D+00, 1.3D+00, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.134698 7 C s 101 11.906010 4 C s
130 -10.869868 5 C s 159 -9.860757 6 C s
189 7.881697 7 C px 73 -6.466932 3 C px
72 -6.167315 3 C s 44 -5.999966 2 C px
160 5.675297 6 C px 102 -4.493577 4 C px
Vector 44 Occ=0.000000D+00 E= 1.140967D-01
MO Center= 1.8D+00, 1.7D+00, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.356451 5 C s 188 -11.707221 7 C s
189 -8.101833 7 C px 160 -7.911684 6 C px
159 7.044142 6 C s 101 6.715457 4 C s
43 -6.023202 2 C s 161 -5.727670 6 C py
132 -5.529922 5 C py 72 5.116335 3 C s
Vector 45 Occ=0.000000D+00 E= 1.201204D-01
MO Center= 1.5D+00, -2.0D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.866869 7 C s 72 -15.702917 3 C s
101 12.495988 4 C s 102 -11.751976 4 C px
160 10.997167 6 C px 43 -9.620108 2 C s
73 -8.085802 3 C px 132 7.549563 5 C py
276 -7.312986 13 H s 256 6.636152 11 H s
Vector 46 Occ=0.000000D+00 E= 1.238573D-01
MO Center= 1.1D+00, 1.8D+00, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.875979 6 C s 130 -21.790099 5 C s
43 -20.478773 2 C s 72 17.225080 3 C s
73 14.272955 3 C px 131 12.364469 5 C px
246 10.095267 10 H s 45 9.814136 2 C py
160 -8.495338 6 C px 189 -8.122136 7 C px
Vector 47 Occ=0.000000D+00 E= 1.239609D-01
MO Center= 7.6D-01, 4.0D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.688631 7 C pz 159 2.354766 6 C s
46 -2.340562 2 C pz 104 2.122107 4 C pz
130 -2.005732 5 C s 43 -1.979752 2 C s
133 -1.832422 5 C pz 72 1.634171 3 C s
73 1.324007 3 C px 131 0.974076 5 C px
Vector 48 Occ=0.000000D+00 E= 1.274768D-01
MO Center= 4.1D-01, 3.6D-02, -5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.210877 2 C s 159 -20.907532 6 C s
130 16.052301 5 C s 101 -15.058963 4 C s
188 -12.163356 7 C s 189 11.883996 7 C px
45 -8.501234 2 C py 131 -7.133168 5 C px
190 -6.889990 7 C py 160 6.301301 6 C px
Vector 49 Occ=0.000000D+00 E= 1.336386D-01
MO Center= 7.3D-01, 4.0D-01, -8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.788794 3 C pz 162 2.753656 6 C pz
133 -1.822326 5 C pz 46 -1.755832 2 C pz
104 -1.007399 4 C pz 191 -0.985151 7 C pz
71 -0.450118 3 C pz 160 0.399919 6 C px
158 -0.397067 6 C pz 159 -0.368739 6 C s
Vector 50 Occ=0.000000D+00 E= 1.350334D-01
MO Center= 1.2D+00, -5.0D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.117898 6 C s 101 -14.916538 4 C s
72 10.974906 3 C s 102 9.218562 4 C px
130 -8.896983 5 C s 160 -8.632951 6 C px
43 -8.267932 2 C s 189 -7.585750 7 C px
73 6.576025 3 C px 276 6.446655 13 H s
Vector 51 Occ=0.000000D+00 E= 1.423423D-01
MO Center= 8.5D-01, -4.1D-01, -9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.832418 7 C s 130 16.365521 5 C s
161 -12.362428 6 C py 131 -6.312745 5 C px
103 -5.578790 4 C py 276 -5.479671 13 H s
189 -5.233018 7 C px 160 -4.507391 6 C px
74 4.407412 3 C py 45 -4.157180 2 C py
Vector 52 Occ=0.000000D+00 E= 1.483361D-01
MO Center= 5.2D-01, 6.3D-01, -6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.861160 5 C s 44 7.375906 2 C px
131 -7.157709 5 C px 160 6.449431 6 C px
266 6.080835 12 H s 246 -4.686659 10 H s
276 -4.687999 13 H s 72 4.302103 3 C s
161 -4.294286 6 C py 189 -4.001649 7 C px
Vector 53 Occ=0.000000D+00 E= 1.515112D-01
MO Center= 9.2D-02, -3.6D-02, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.415746 2 C pz 191 -6.273786 7 C pz
75 -5.085473 3 C pz 162 4.915438 6 C pz
133 -4.332881 5 C pz 104 4.229132 4 C pz
220 0.641115 8 O pz 44 0.586429 2 C px
189 -0.565137 7 C px 73 -0.457657 3 C px
Vector 54 Occ=0.000000D+00 E= 1.642024D-01
MO Center= 6.9D-01, 1.5D+00, -8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.834861 5 C s 188 -14.729280 7 C s
103 14.569893 4 C py 43 -14.126602 2 C s
72 -12.566693 3 C s 159 12.624589 6 C s
189 -11.490865 7 C px 74 -10.584526 3 C py
256 -10.604806 11 H s 161 -8.495703 6 C py
Vector 55 Occ=0.000000D+00 E= 1.862352D-01
MO Center= 4.2D-01, -1.3D-02, -5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.421566 2 C s 101 -30.825834 4 C s
159 -18.508410 6 C s 189 16.862571 7 C px
190 -15.093016 7 C py 160 14.135654 6 C px
102 13.694737 4 C px 73 12.591224 3 C px
131 -11.186050 5 C px 72 8.399349 3 C s
Vector 56 Occ=0.000000D+00 E= 1.928631D-01
MO Center= 9.2D-01, 4.7D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -4.652008 5 C pz 104 4.599025 4 C pz
75 -4.160611 3 C pz 162 3.844678 6 C pz
46 3.139697 2 C pz 191 -2.590195 7 C pz
129 0.663729 5 C pz 100 -0.652884 4 C pz
158 -0.612067 6 C pz 71 0.601236 3 C pz
Vector 57 Occ=0.000000D+00 E= 1.962043D-01
MO Center= 8.0D-01, 3.3D-01, -8.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 64.280929 6 C s 101 -51.446583 4 C s
130 38.446030 5 C s 188 -37.579788 7 C s
189 -24.999200 7 C px 103 16.634526 4 C py
160 -16.375917 6 C px 45 16.272520 2 C py
132 12.077588 5 C py 43 -11.360007 2 C s
Vector 58 Occ=0.000000D+00 E= 1.980027D-01
MO Center= 1.1D+00, 3.1D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 51.110963 4 C s 159 -40.138050 6 C s
130 35.568462 5 C s 188 -32.605439 7 C s
132 -26.051758 5 C py 160 -21.890157 6 C px
161 -15.767425 6 C py 43 -15.241438 2 C s
73 -12.635980 3 C px 45 -11.231005 2 C py
Vector 59 Occ=0.000000D+00 E= 2.062163D-01
MO Center= 5.1D-01, 6.4D-01, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 62.024509 7 C s 72 -51.170789 3 C s
132 42.846245 5 C py 160 35.300910 6 C px
102 -31.624572 4 C px 161 18.674153 6 C py
189 17.084902 7 C px 159 12.249661 6 C s
101 -12.028300 4 C s 103 11.241351 4 C py
Vector 60 Occ=0.000000D+00 E= 2.102947D-01
MO Center= 1.6D-01, 1.8D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 68.742620 5 C s 43 47.839995 2 C s
72 -34.609446 3 C s 188 -33.795853 7 C s
159 -22.690352 6 C s 101 -21.517410 4 C s
44 20.137208 2 C px 73 -18.362231 3 C px
45 -15.974629 2 C py 102 -14.212522 4 C px
Vector 61 Occ=0.000000D+00 E= 2.234526D-01
MO Center= -1.4D+00, -4.0D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.158053 2 C pz 17 -1.815204 1 O pz
220 -1.156261 8 O pz 75 -0.946525 3 C pz
162 -0.911263 6 C pz 191 0.831720 7 C pz
13 0.440739 1 O pz 216 0.345391 8 O pz
133 0.315067 5 C pz 42 0.220694 2 C pz
Vector 62 Occ=0.000000D+00 E= 2.338584D-01
MO Center= -1.3D-01, 7.7D-01, -9.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.345471 2 C s 101 -19.937329 4 C s
159 -17.637284 6 C s 188 -14.161891 7 C s
72 14.022234 3 C s 102 12.491506 4 C px
73 10.724030 3 C px 130 -9.038317 5 C s
190 -6.492276 7 C py 44 6.441610 2 C px
Vector 63 Occ=0.000000D+00 E= 2.555070D-01
MO Center= -6.1D-01, -8.2D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.126329 4 C s 130 11.379399 5 C s
188 -9.379461 7 C s 73 -8.762249 3 C px
132 -8.764416 5 C py 159 -8.748952 6 C s
189 -6.881741 7 C px 131 -6.156361 5 C px
43 -5.679015 2 C s 160 -5.423026 6 C px
Vector 64 Occ=0.000000D+00 E= 2.680684D-01
MO Center= -4.7D-01, -1.9D-01, 2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 66.008252 7 C s 43 -49.327221 2 C s
72 -39.780196 3 C s 101 33.631001 4 C s
102 -26.991564 4 C px 132 23.709968 5 C py
130 -23.371217 5 C s 73 -20.152107 3 C px
160 18.304901 6 C px 44 -13.192359 2 C px
Vector 65 Occ=0.000000D+00 E= 2.811198D-01
MO Center= -8.5D-01, 4.9D-01, 5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.232844 5 C s 101 31.912595 4 C s
72 -29.415579 3 C s 73 -24.404921 3 C px
159 -20.113442 6 C s 102 -16.181729 4 C px
43 -10.807065 2 C s 103 9.496521 4 C py
74 -7.724126 3 C py 44 7.165855 2 C px
Vector 66 Occ=0.000000D+00 E= 2.857382D-01
MO Center= 9.8D-01, 2.2D-01, -1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.636906 5 C s 43 15.514730 2 C s
188 -15.044231 7 C s 103 11.368692 4 C py
101 -10.809889 4 C s 131 -7.808913 5 C px
256 -7.186021 11 H s 72 -5.428686 3 C s
266 4.954535 12 H s 184 4.888799 7 C s
Vector 67 Occ=0.000000D+00 E= 2.938455D-01
MO Center= -9.2D-04, 8.4D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.138348 6 C s 43 18.092383 2 C s
72 17.318900 3 C s 74 16.556882 3 C py
102 10.939325 4 C px 246 -10.326249 10 H s
103 -10.073475 4 C py 132 -9.636144 5 C py
130 -9.189324 5 C s 188 -6.026475 7 C s
Vector 68 Occ=0.000000D+00 E= 2.963695D-01
MO Center= 1.0D+00, 1.7D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.580415 4 C s 188 -18.105124 7 C s
132 -17.623349 5 C py 159 -15.842455 6 C s
102 12.131092 4 C px 161 -12.080790 6 C py
72 10.724381 3 C s 160 -8.487387 6 C px
131 -8.120366 5 C px 45 -6.923851 2 C py
Vector 69 Occ=0.000000D+00 E= 3.046450D-01
MO Center= -1.7D-01, 1.6D-03, -4.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 43.733902 5 C s 72 -31.880241 3 C s
73 -22.893860 3 C px 102 -21.225639 4 C px
161 -14.038924 6 C py 101 13.855509 4 C s
132 10.984933 5 C py 45 -9.905331 2 C py
131 -8.119726 5 C px 43 -7.460944 2 C s
Vector 70 Occ=0.000000D+00 E= 3.097863D-01
MO Center= 4.2D-01, -9.2D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -35.902082 3 C s 43 35.641475 2 C s
160 31.030114 6 C px 101 -28.717847 4 C s
132 28.509221 5 C py 130 18.675968 5 C s
131 -17.988972 5 C px 102 -16.832287 4 C px
190 -14.110213 7 C py 188 13.266929 7 C s
Vector 71 Occ=0.000000D+00 E= 3.115681D-01
MO Center= -1.1D+00, -1.3D+00, 8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -8.155753 7 C pz 46 7.712212 2 C pz
162 3.978612 6 C pz 75 -3.841666 3 C pz
220 2.898202 8 O pz 133 -2.312504 5 C pz
104 2.183739 4 C pz 17 -2.123341 1 O pz
44 0.753059 2 C px 189 -0.616111 7 C px
Vector 72 Occ=0.000000D+00 E= 3.360791D-01
MO Center= -5.6D-01, -3.3D-01, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.700441 6 C s 101 -35.866194 4 C s
132 23.181067 5 C py 103 16.715139 4 C py
72 -16.441138 3 C s 45 13.678610 2 C py
188 13.013230 7 C s 74 -11.546165 3 C py
160 11.128100 6 C px 102 -10.807947 4 C px
Vector 73 Occ=0.000000D+00 E= 3.429690D-01
MO Center= -3.9D-02, -2.5D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.519483 6 C s 188 -37.817371 7 C s
101 -32.366204 4 C s 189 -25.910747 7 C px
130 22.787159 5 C s 160 -16.499900 6 C px
103 16.275316 4 C py 45 14.024185 2 C py
43 -11.057760 2 C s 256 -8.357069 11 H s
Vector 74 Occ=0.000000D+00 E= 3.615608D-01
MO Center= -1.6D-04, 6.9D-01, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.329599 2 C s 101 -38.252221 4 C s
130 25.050390 5 C s 131 -17.950105 5 C px
103 15.517561 4 C py 188 -15.314540 7 C s
160 13.721050 6 C px 72 -12.302104 3 C s
190 -12.099423 7 C py 132 12.012352 5 C py
Vector 75 Occ=0.000000D+00 E= 3.715312D-01
MO Center= 4.2D-01, 1.3D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.788786 5 C s 188 -12.543615 7 C s
161 -11.308822 6 C py 131 -9.264975 5 C px
44 8.735540 2 C px 43 7.951287 2 C s
73 -7.259816 3 C px 189 -6.288525 7 C px
45 -5.806654 2 C py 276 -5.596580 13 H s
Vector 76 Occ=0.000000D+00 E= 3.885429D-01
MO Center= 2.3D-01, 1.6D-01, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.067559 7 C s 101 18.729493 4 C s
72 -13.773074 3 C s 73 -12.433265 3 C px
159 -8.933669 6 C s 189 8.295592 7 C px
160 8.189777 6 C px 102 -7.718936 4 C px
43 -7.600856 2 C s 132 6.893790 5 C py
Vector 77 Occ=0.000000D+00 E= 3.969538D-01
MO Center= -5.2D-01, -6.7D-01, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.457968 2 C s 188 -42.770707 7 C s
159 -34.798736 6 C s 130 34.054271 5 C s
101 -13.812788 4 C s 161 -12.479472 6 C py
44 11.127145 2 C px 132 -11.154031 5 C py
102 10.871667 4 C px 190 -10.760659 7 C py
Vector 78 Occ=0.000000D+00 E= 4.070717D-01
MO Center= 7.1D-01, 1.2D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.906473 7 C s 130 19.085527 5 C s
189 -13.403748 7 C px 159 12.707656 6 C s
44 9.124947 2 C px 160 -8.855287 6 C px
161 -7.489293 6 C py 43 -6.759907 2 C s
14 6.107561 1 O s 184 -4.657317 7 C s
Vector 79 Occ=0.000000D+00 E= 4.241820D-01
MO Center= -2.1D-01, -6.5D-01, -4.7D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.476132 5 C s 188 -7.503569 7 C s
184 6.572115 7 C s 159 -6.497537 6 C s
44 6.104624 2 C px 131 -5.687124 5 C px
217 -5.661078 8 O s 101 4.513774 4 C s
14 4.475767 1 O s 190 -4.064111 7 C py
Vector 80 Occ=0.000000D+00 E= 4.481821D-01
MO Center= 9.5D-01, 9.5D-01, -1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.377140 4 C s 188 9.837835 7 C s
43 -9.536362 2 C s 159 -7.605017 6 C s
130 -6.842718 5 C s 155 6.631413 6 C s
131 6.336437 5 C px 103 -4.454499 4 C py
246 -4.047127 10 H s 68 -3.983295 3 C s
Vector 81 Occ=0.000000D+00 E= 4.586282D-01
MO Center= 4.2D-01, 1.6D-01, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.627776 2 C s 189 10.354526 7 C px
14 -9.255919 1 O s 72 -9.274550 3 C s
160 8.804772 6 C px 68 7.153997 3 C s
184 6.747114 7 C s 39 6.573381 2 C s
188 6.517846 7 C s 159 -6.239809 6 C s
Vector 82 Occ=0.000000D+00 E= 4.802708D-01
MO Center= 8.6D-01, 5.3D-01, -9.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.082681 2 C pz 75 -0.675597 3 C pz
142 0.509505 5 C dxz 17 -0.451361 1 O pz
115 0.432170 4 C dyz 173 -0.391938 6 C dyz
55 -0.377544 2 C dxz 86 0.303966 3 C dyz
84 -0.292774 3 C dxz 220 -0.263552 8 O pz
Vector 83 Occ=0.000000D+00 E= 4.847605D-01
MO Center= 8.4D-01, 1.0D+00, -9.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.424812 2 C s 159 -9.657678 6 C s
160 7.177677 6 C px 101 -6.044967 4 C s
130 -5.617778 5 C s 189 5.561479 7 C px
74 5.427883 3 C py 72 5.031186 3 C s
131 -4.353632 5 C px 190 -3.856453 7 C py
Vector 84 Occ=0.000000D+00 E= 5.105709D-01
MO Center= 3.3D-01, 8.0D-01, -5.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.584198 3 C s 159 15.061735 6 C s
101 -12.157055 4 C s 188 -11.909367 7 C s
97 9.784138 4 C s 68 -9.130838 3 C s
160 -8.199756 6 C px 189 -7.301922 7 C px
73 6.356144 3 C px 102 5.952737 4 C px
Vector 85 Occ=0.000000D+00 E= 5.179702D-01
MO Center= 4.8D-01, 7.3D-01, -6.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.633035 3 C pz 100 0.566474 4 C pz
42 0.530043 2 C pz 129 0.481084 5 C pz
67 -0.442595 3 C pz 96 -0.412091 4 C pz
187 0.409341 7 C pz 46 -0.380924 2 C pz
38 -0.371721 2 C pz 125 -0.350140 5 C pz
Vector 86 Occ=0.000000D+00 E= 5.256096D-01
MO Center= 8.2D-01, 9.7D-02, -9.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.369220 6 C s 43 -14.247741 2 C s
126 12.690288 5 C s 189 -9.695551 7 C px
72 8.513364 3 C s 155 -8.397646 6 C s
45 7.959475 2 C py 97 -7.713565 4 C s
73 6.972828 3 C px 101 -6.110640 4 C s
Vector 87 Occ=0.000000D+00 E= 5.361292D-01
MO Center= 9.1D-01, 2.9D-01, -9.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.272927 3 C pz 162 -1.045155 6 C pz
46 -1.012710 2 C pz 191 0.982938 7 C pz
71 -0.843607 3 C pz 158 0.836334 6 C pz
129 0.785061 5 C pz 154 -0.469346 6 C pz
125 -0.405607 5 C pz 67 0.396911 3 C pz
Vector 88 Occ=0.000000D+00 E= 5.486700D-01
MO Center= -4.9D-01, 1.9D-01, 2.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.316461 2 C s 159 -17.325086 6 C s
160 15.010819 6 C px 189 14.281294 7 C px
101 -13.129528 4 C s 188 10.690709 7 C s
132 8.657846 5 C py 190 -8.038004 7 C py
184 -7.093515 7 C s 72 -6.679402 3 C s
Vector 89 Occ=0.000000D+00 E= 5.520084D-01
MO Center= 4.8D-01, 1.5D-01, -6.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.990156 4 C pz 187 -0.881455 7 C pz
162 0.836185 6 C pz 46 0.687482 2 C pz
42 -0.628058 2 C pz 133 -0.588349 5 C pz
129 0.580012 5 C pz 96 -0.469492 4 C pz
104 -0.455588 4 C pz 191 -0.454371 7 C pz
Vector 90 Occ=0.000000D+00 E= 5.785577D-01
MO Center= 5.6D-02, 3.2D-01, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.762813 5 C s 159 -22.819833 6 C s
188 -14.746735 7 C s 43 14.421290 2 C s
39 -11.836791 2 C s 155 11.020982 6 C s
101 10.768485 4 C s 44 10.259145 2 C px
45 -9.781606 2 C py 73 -9.367660 3 C px
Vector 91 Occ=0.000000D+00 E= 5.875309D-01
MO Center= -4.8D-01, 6.6D-01, 2.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.714653 3 C s 188 -16.968429 7 C s
102 15.280972 4 C px 132 -13.924278 5 C py
43 11.480197 2 C s 73 11.531523 3 C px
130 -10.345537 5 C s 184 -9.806395 7 C s
160 -9.038384 6 C px 103 -6.771550 4 C py
Vector 92 Occ=0.000000D+00 E= 5.941602D-01
MO Center= -2.4D-01, 2.8D-01, 4.1D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.328846 3 C pz 104 -0.970745 4 C pz
46 -0.940967 2 C pz 158 -0.895930 6 C pz
71 -0.850753 3 C pz 187 0.785593 7 C pz
100 0.637434 4 C pz 162 0.587542 6 C pz
242 -0.442293 9 H pz 144 -0.399172 5 C dyz
Vector 93 Occ=0.000000D+00 E= 6.028963D-01
MO Center= 2.8D-01, 3.3D-01, -4.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.725710 7 C s 101 23.023805 4 C s
43 -19.279055 2 C s 130 -18.996749 5 C s
39 12.387060 2 C s 131 8.342384 5 C px
159 -8.034450 6 C s 103 -7.687459 4 C py
184 -6.757984 7 C s 44 -6.631222 2 C px
Vector 94 Occ=0.000000D+00 E= 6.103285D-01
MO Center= 3.4D-01, 3.9D-01, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.240092 3 C pz 158 1.056498 6 C pz
75 -0.983748 3 C pz 162 -0.892316 6 C pz
187 -0.838834 7 C pz 42 -0.762934 2 C pz
57 -0.678230 2 C dyz 191 0.500763 7 C pz
46 0.482179 2 C pz 104 0.470858 4 C pz
Vector 95 Occ=0.000000D+00 E= 6.129316D-01
MO Center= 9.1D-01, 2.7D-01, -9.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.104076 5 C pz 104 -1.839769 4 C pz
129 -1.547304 5 C pz 162 -1.380165 6 C pz
100 1.317145 4 C pz 42 -1.272649 2 C pz
187 1.085410 7 C pz 75 0.875227 3 C pz
158 0.756298 6 C pz 125 0.481113 5 C pz
Vector 96 Occ=0.000000D+00 E= 6.309855D-01
MO Center= 1.5D+00, 1.6D-01, -1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.913774 5 C s 188 -29.200937 7 C s
101 -17.878176 4 C s 97 14.296781 4 C s
126 -12.782945 5 C s 72 -11.870601 3 C s
43 11.611531 2 C s 103 10.424159 4 C py
159 9.651883 6 C s 189 -9.162102 7 C px
Vector 97 Occ=0.000000D+00 E= 6.488896D-01
MO Center= 3.3D-01, 3.9D-01, -5.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.975911 4 C s 188 17.543557 7 C s
39 16.783801 2 C s 43 -14.740388 2 C s
126 11.363138 5 C s 184 -9.651039 7 C s
130 -8.957714 5 C s 97 -8.850972 4 C s
74 -6.967977 3 C py 72 -6.931926 3 C s
Vector 98 Occ=0.000000D+00 E= 6.514798D-01
MO Center= 4.7D-01, 2.6D-01, -5.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.225744 2 C pz 75 -2.173803 3 C pz
133 -2.179593 5 C pz 104 2.145423 4 C pz
191 -2.074889 7 C pz 162 2.060565 6 C pz
42 -1.759139 2 C pz 187 1.610464 7 C pz
129 1.419771 5 C pz 100 -1.399951 4 C pz
Vector 99 Occ=0.000000D+00 E= 6.558742D-01
MO Center= 3.4D-01, 1.2D-01, -4.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.317610 7 C s 188 -13.456946 7 C s
132 -12.503757 5 C py 159 -11.355204 6 C s
72 10.846801 3 C s 102 9.755114 4 C px
160 -9.641760 6 C px 155 -9.267354 6 C s
68 9.002878 3 C s 101 7.038204 4 C s
Vector 100 Occ=0.000000D+00 E= 6.674509D-01
MO Center= 1.0D+00, 1.1D+00, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.384114 4 C s 43 -19.204876 2 C s
72 -18.819734 3 C s 68 15.350150 3 C s
97 -15.353853 4 C s 102 -14.413450 4 C px
188 12.228510 7 C s 73 -11.938075 3 C px
159 -11.321900 6 C s 155 10.623222 6 C s
Vector 101 Occ=0.000000D+00 E= 6.781780D-01
MO Center= 1.3D+00, 6.6D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.814613 5 C s 188 -23.380822 7 C s
43 16.138306 2 C s 131 -11.737452 5 C px
126 -11.533629 5 C s 103 10.940039 4 C py
184 -10.484029 7 C s 101 -7.321781 4 C s
102 6.307829 4 C px 159 -5.920928 6 C s
Vector 102 Occ=0.000000D+00 E= 6.848083D-01
MO Center= 1.3D+00, 7.1D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.414268 2 C s 159 -34.475627 6 C s
160 19.403426 6 C px 130 17.582278 5 C s
131 -17.650891 5 C px 45 -15.461124 2 C py
72 -14.243379 3 C s 73 -12.740600 3 C px
189 12.759305 7 C px 74 12.617539 3 C py
Vector 103 Occ=0.000000D+00 E= 6.938903D-01
MO Center= 7.8D-01, 4.2D-01, -8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.998971 6 C pz 71 -0.927864 3 C pz
42 0.848311 2 C pz 187 -0.817516 7 C pz
173 0.513081 6 C dyz 262 0.470012 11 H pz
242 0.392325 9 H pz 202 0.388168 7 C dyz
17 -0.366346 1 O pz 57 0.340233 2 C dyz
Vector 104 Occ=0.000000D+00 E= 7.149994D-01
MO Center= 9.1D-01, 8.1D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.810775 3 C pz 129 -0.619282 5 C pz
272 0.572238 12 H pz 84 0.472880 3 C dxz
100 -0.459419 4 C pz 55 0.441997 2 C dxz
75 -0.433602 3 C pz 200 0.410360 7 C dxz
42 -0.384306 2 C pz 187 0.383836 7 C pz
Vector 105 Occ=0.000000D+00 E= 7.160713D-01
MO Center= 1.7D-01, 7.0D-02, -3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.332328 7 C s 68 10.957549 3 C s
43 -10.858520 2 C s 72 -10.294733 3 C s
101 8.429929 4 C s 132 8.332084 5 C py
102 -8.173991 4 C px 184 -7.475233 7 C s
130 -7.239554 5 C s 41 -6.517199 2 C py
Vector 106 Occ=0.000000D+00 E= 7.341176D-01
MO Center= 1.5D-01, 8.5D-02, -3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.770693 7 C s 72 -14.095680 3 C s
155 -12.328027 6 C s 132 10.048219 5 C py
102 -9.698356 4 C px 160 8.572305 6 C px
189 7.788000 7 C px 39 7.310289 2 C s
130 -7.243067 5 C s 43 -6.792530 2 C s
Vector 107 Occ=0.000000D+00 E= 7.597079D-01
MO Center= -7.5D-01, 5.4D-01, 4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.907019 7 C pz 242 -0.840708 9 H pz
158 0.835865 6 C pz 46 -0.632611 2 C pz
100 -0.506084 4 C pz 55 0.496736 2 C dxz
200 0.464925 7 C dxz 42 0.454623 2 C pz
75 0.427467 3 C pz 144 0.421179 5 C dyz
Vector 108 Occ=0.000000D+00 E= 7.805030D-01
MO Center= 1.0D+00, 4.4D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.189977 4 C s 155 11.564946 6 C s
39 11.163336 2 C s 126 -10.920114 5 C s
68 -10.741769 3 C s 159 -9.461248 6 C s
184 -9.206890 7 C s 103 -9.079737 4 C py
97 8.996533 4 C s 72 7.556407 3 C s
Vector 109 Occ=0.000000D+00 E= 7.937097D-01
MO Center= 1.5D-01, 5.7D-03, -3.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.744091 7 C dyz 55 0.628469 2 C dxz
282 0.595187 13 H pz 252 0.493136 10 H pz
113 0.471368 4 C dxz 144 0.424483 5 C dyz
158 -0.385507 6 C pz 242 0.326973 9 H pz
46 0.310795 2 C pz 159 -0.271820 6 C s
Vector 110 Occ=0.000000D+00 E= 7.951814D-01
MO Center= 9.5D-01, 5.3D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.737080 4 C s 159 -13.943943 6 C s
72 10.797865 3 C s 132 -10.696568 5 C py
128 8.597108 5 C py 39 -7.824159 2 C s
184 7.601142 7 C s 41 -7.435558 2 C py
97 -7.351781 4 C s 156 7.315302 6 C px
Vector 111 Occ=0.000000D+00 E= 8.219300D-01
MO Center= 1.4D-01, 2.0D-01, -3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.906772 4 C s 159 -6.798499 6 C s
43 -6.353261 2 C s 161 -4.343666 6 C py
132 -3.768165 5 C py 103 -3.499242 4 C py
97 -3.237453 4 C s 45 -3.114766 2 C py
155 2.928235 6 C s 41 -2.745293 2 C py
Vector 112 Occ=0.000000D+00 E= 8.471122D-01
MO Center= 2.7D-02, 4.2D-01, -2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.577529 4 C s 159 -16.238541 6 C s
39 13.720847 2 C s 72 -12.466981 3 C s
73 -11.075416 3 C px 130 10.608027 5 C s
184 8.423644 7 C s 102 -7.396067 4 C px
45 -7.128525 2 C py 41 6.831436 2 C py
Vector 113 Occ=0.000000D+00 E= 8.734310D-01
MO Center= 1.4D-01, 4.8D-01, -3.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.419864 2 C pz 71 -1.408288 3 C pz
187 -1.302515 7 C pz 158 0.974792 6 C pz
100 0.876052 4 C pz 86 0.852522 3 C dyz
171 -0.728994 6 C dxz 129 -0.713228 5 C pz
113 -0.509463 4 C dxz 144 0.460332 5 C dyz
Vector 114 Occ=0.000000D+00 E= 9.082038D-01
MO Center= -3.9D-01, 4.1D-01, 1.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.506500 2 C s 41 -11.043499 2 C py
101 -10.554116 4 C s 185 8.784301 7 C px
189 7.666663 7 C px 39 7.345431 2 C s
159 -7.164826 6 C s 69 -7.103329 3 C px
160 6.675530 6 C px 155 -6.424660 6 C s
Vector 115 Occ=0.000000D+00 E= 9.188341D-01
MO Center= -1.5D-01, -5.4D-01, -5.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.092638 5 C s 188 -15.087342 7 C s
185 10.994653 7 C px 41 -9.776561 2 C py
159 -9.416051 6 C s 68 9.047373 3 C s
43 8.991246 2 C s 161 -7.327106 6 C py
45 -4.719223 2 C py 132 -4.606223 5 C py
Vector 116 Occ=0.000000D+00 E= 9.417122D-01
MO Center= 1.5D-01, 2.5D-01, -3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.025678 4 C s 130 -9.643081 5 C s
43 -9.185585 2 C s 188 8.593456 7 C s
186 -8.216423 7 C py 217 -6.325184 8 O s
155 5.668181 6 C s 157 5.118734 6 C py
40 4.429613 2 C px 185 -4.280528 7 C px
Vector 117 Occ=0.000000D+00 E= 9.584727D-01
MO Center= 1.1D-01, 2.4D-01, -2.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.679999 4 C s 43 -10.420435 2 C s
40 9.062232 2 C px 14 8.354474 1 O s
68 -7.636262 3 C s 130 -6.849635 5 C s
126 6.048985 5 C s 103 -5.497270 4 C py
70 5.330234 3 C py 127 -4.897279 5 C px
Vector 118 Occ=0.000000D+00 E= 9.912865D-01
MO Center= 9.3D-01, 5.6D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.323045 6 C pz 113 1.003278 4 C dxz
71 0.923043 3 C pz 142 0.915200 5 C dxz
129 -0.805668 5 C pz 144 0.736863 5 C dyz
252 -0.734261 10 H pz 282 -0.682149 13 H pz
262 -0.620147 11 H pz 202 0.590056 7 C dyz
Vector 119 Occ=0.000000D+00 E= 1.002075D+00
MO Center= 7.1D-02, 3.3D-01, -2.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.224528 2 C s 101 7.214727 4 C s
184 -6.683388 7 C s 186 -6.613892 7 C py
41 -5.773839 2 C py 97 -5.443547 4 C s
159 -5.456802 6 C s 68 4.214329 3 C s
188 3.654796 7 C s 40 3.191356 2 C px
Vector 120 Occ=0.000000D+00 E= 1.017454D+00
MO Center= 1.2D+00, 1.3D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.383570 5 C pz 158 -1.205840 6 C pz
200 1.204182 7 C dxz 272 -1.031146 12 H pz
55 0.957926 2 C dxz 86 0.763097 3 C dyz
115 0.723265 4 C dyz 42 0.706267 2 C pz
171 0.546418 6 C dxz 84 0.543619 3 C dxz
Vector 121 Occ=0.000000D+00 E= 1.043793D+00
MO Center= 9.0D-01, 1.1D+00, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.291497 4 C pz 71 -1.704595 3 C pz
129 -1.666319 5 C pz 171 0.958454 6 C dxz
262 -0.871795 11 H pz 104 -0.827129 4 C pz
57 0.816570 2 C dyz 144 -0.755966 5 C dyz
75 0.741283 3 C pz 133 0.644722 5 C pz
Vector 122 Occ=0.000000D+00 E= 1.057826D+00
MO Center= -2.3D-01, -5.7D-02, 9.5D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.212071 7 C s 43 -10.386413 2 C s
72 -9.357085 3 C s 132 7.755924 5 C py
130 -7.035253 5 C s 102 -6.652842 4 C px
159 6.341666 6 C s 184 6.035639 7 C s
97 5.905849 4 C s 160 5.320046 6 C px
Vector 123 Occ=0.000000D+00 E= 1.068885D+00
MO Center= -1.9D+00, -1.2D+00, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.383036 6 C s 97 11.842341 4 C s
126 -11.538625 5 C s 68 -11.115916 3 C s
14 8.763822 1 O s 130 8.336437 5 C s
44 8.069009 2 C px 40 7.367161 2 C px
184 -6.941156 7 C s 186 -6.585759 7 C py
Vector 124 Occ=0.000000D+00 E= 1.080376D+00
MO Center= 5.8D-02, 2.5D-02, -2.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.496908 2 C pz 187 -1.147928 7 C pz
57 -1.076320 2 C dyz 202 -1.053916 7 C dyz
191 -1.017959 7 C pz 158 1.009196 6 C pz
282 -0.911161 13 H pz 17 -0.867026 1 O pz
129 -0.831292 5 C pz 115 -0.819798 4 C dyz
Vector 125 Occ=0.000000D+00 E= 1.085273D+00
MO Center= -1.2D+00, -9.8D-01, 8.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.655517 2 C s 39 8.688413 2 C s
68 -7.117903 3 C s 155 7.046314 6 C s
10 5.682129 1 O s 126 -5.354766 5 C s
159 -5.185390 6 C s 97 5.146378 4 C s
14 -4.490550 1 O s 40 4.402524 2 C px
Vector 126 Occ=0.000000D+00 E= 1.098621D+00
MO Center= -1.6D+00, -3.8D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.771843 1 O pz 17 -1.023350 1 O pz
216 1.005103 8 O pz 46 0.918717 2 C pz
42 -0.789558 2 C pz 220 -0.722795 8 O pz
9 -0.663237 1 O pz 84 -0.631213 3 C dxz
202 0.598361 7 C dyz 212 -0.384688 8 O pz
Vector 127 Occ=0.000000D+00 E= 1.117469D+00
MO Center= 8.8D-01, 8.1D-01, -9.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.837137 3 C s 97 -22.463794 4 C s
126 19.696851 5 C s 39 -17.581795 2 C s
155 -15.798563 6 C s 43 12.544997 2 C s
188 -11.676218 7 C s 127 -10.768460 5 C px
130 10.774837 5 C s 184 10.396615 7 C s
Vector 128 Occ=0.000000D+00 E= 1.125082D+00
MO Center= 4.0D-01, -2.9D-01, -5.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 27.067260 7 C s 155 -22.187208 6 C s
39 -21.474570 2 C s 126 20.374277 5 C s
97 -17.996981 4 C s 68 15.088082 3 C s
188 -12.486568 7 C s 101 -11.000231 4 C s
127 -10.527901 5 C px 186 9.762094 7 C py
Vector 129 Occ=0.000000D+00 E= 1.154447D+00
MO Center= 8.8D-01, 6.7D-01, -9.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.880965 5 C s 155 -18.040454 6 C s
97 -17.875340 4 C s 68 17.005258 3 C s
184 16.405525 7 C s 39 -12.028589 2 C s
99 9.383759 4 C py 157 -9.320646 6 C py
127 -8.555772 5 C px 186 6.983642 7 C py
Vector 130 Occ=0.000000D+00 E= 1.156202D+00
MO Center= -9.2D-01, -1.5D+00, 6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.369415 7 C pz 46 -2.928444 2 C pz
216 1.982219 8 O pz 220 -1.816370 8 O pz
162 -1.535408 6 C pz 75 1.295764 3 C pz
17 1.094532 1 O pz 13 -1.080330 1 O pz
202 0.941129 7 C dyz 55 -0.888771 2 C dxz
Vector 131 Occ=0.000000D+00 E= 1.173782D+00
MO Center= -4.5D-01, 2.2D-01, 2.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.765332 4 C s 39 11.339075 2 C s
68 -8.819106 3 C s 126 -8.329719 5 C s
10 -7.518103 1 O s 155 6.213109 6 C s
99 -5.776770 4 C py 186 -5.282578 7 C py
213 -4.922584 8 O s 157 4.601077 6 C py
Vector 132 Occ=0.000000D+00 E= 1.197955D+00
MO Center= -1.6D-01, 7.9D-01, -6.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.141101 3 C s 155 -11.159578 6 C s
188 8.864409 7 C s 70 -6.221291 3 C py
132 5.391089 5 C py 185 5.209469 7 C px
44 -4.995207 2 C px 130 -4.714472 5 C s
40 -4.645328 2 C px 14 -4.608522 1 O s
Vector 133 Occ=0.000000D+00 E= 1.212605D+00
MO Center= -1.6D-01, 1.4D-01, -5.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.769576 4 C s 184 -9.069775 7 C s
39 -8.575778 2 C s 43 8.050119 2 C s
155 -7.932981 6 C s 10 6.884586 1 O s
101 -6.779294 4 C s 130 5.529369 5 C s
69 -5.290130 3 C px 40 4.689784 2 C px
Vector 134 Occ=0.000000D+00 E= 1.225760D+00
MO Center= -1.5D-01, -8.0D-01, -8.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.062471 2 C s 159 -25.010524 6 C s
189 14.413073 7 C px 126 11.651084 5 C s
39 -11.553674 2 C s 160 11.142701 6 C px
190 -7.838127 7 C py 45 -5.835415 2 C py
188 5.639880 7 C s 101 -5.184676 4 C s
Vector 135 Occ=0.000000D+00 E= 1.229078D+00
MO Center= 4.3D-01, 5.5D-02, -5.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.523472 7 C dxz 113 1.494270 4 C dxz
173 1.315533 6 C dyz 171 1.299844 6 C dxz
115 -1.007455 4 C dyz 71 0.964946 3 C pz
84 0.876957 3 C dxz 187 0.706331 7 C pz
55 -0.657552 2 C dxz 57 -0.650058 2 C dyz
Vector 136 Occ=0.000000D+00 E= 1.230934D+00
MO Center= -4.7D-01, -9.0D-01, 2.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.448766 6 C s 43 8.072614 2 C s
126 -6.621546 5 C s 189 6.339982 7 C px
72 -3.697072 3 C s 130 3.030941 5 C s
190 -2.907273 7 C py 184 2.784000 7 C s
127 2.627459 5 C px 97 2.596219 4 C s
Vector 137 Occ=0.000000D+00 E= 1.243805D+00
MO Center= 3.4D-01, 2.0D-01, -5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.863833 5 C dyz 84 1.785297 3 C dxz
57 1.572688 2 C dyz 173 1.083143 6 C dyz
158 0.846644 6 C pz 42 0.800232 2 C pz
171 0.773344 6 C dxz 86 0.745740 3 C dyz
115 0.725195 4 C dyz 55 0.621316 2 C dxz
Vector 138 Occ=0.000000D+00 E= 1.264162D+00
MO Center= 5.3D-01, 2.8D-01, -6.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.524161 6 C s 130 -10.547882 5 C s
43 -10.068246 2 C s 126 10.053605 5 C s
155 -9.875234 6 C s 101 -9.528310 4 C s
39 -6.475943 2 C s 97 6.454117 4 C s
72 6.033987 3 C s 45 5.930216 2 C py
Vector 139 Occ=0.000000D+00 E= 1.282600D+00
MO Center= 1.3D+00, 2.0D-01, -1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -20.351042 5 C s 97 20.073319 4 C s
155 13.529553 6 C s 43 10.402705 2 C s
68 -10.098077 3 C s 39 9.363014 2 C s
72 -9.023095 3 C s 186 -8.641786 7 C py
99 -8.253013 4 C py 130 8.014089 5 C s
Vector 140 Occ=0.000000D+00 E= 1.285492D+00
MO Center= 2.6D-01, 2.4D-01, -4.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.501255 5 C dxz 202 1.407231 7 C dyz
57 1.240828 2 C dyz 187 1.242083 7 C pz
42 -1.194096 2 C pz 55 -1.058046 2 C dxz
191 -1.020157 7 C pz 46 0.966445 2 C pz
115 -0.849592 4 C dyz 84 0.835047 3 C dxz
Vector 141 Occ=0.000000D+00 E= 1.329353D+00
MO Center= 5.8D-01, 8.7D-01, -7.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.352610 7 C s 39 -10.389595 2 C s
97 -9.621816 4 C s 68 7.617719 3 C s
40 -5.446436 2 C px 130 5.274245 5 C s
186 5.287796 7 C py 43 -4.893448 2 C s
188 -4.056416 7 C s 69 3.671004 3 C px
Vector 142 Occ=0.000000D+00 E= 1.338728D+00
MO Center= 7.5D-01, 5.3D-01, -8.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.559326 3 C s 97 -20.178565 4 C s
126 18.938793 5 C s 155 -17.616294 6 C s
188 14.107160 7 C s 98 13.104412 4 C px
69 12.625569 3 C px 72 -12.088931 3 C s
43 -11.702325 2 C s 128 -10.614906 5 C py
Vector 143 Occ=0.000000D+00 E= 1.345664D+00
MO Center= 4.9D-01, 4.0D-01, -6.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.306132 7 C s 155 -17.798337 6 C s
97 -14.067388 4 C s 126 12.485767 5 C s
186 11.464850 7 C py 41 10.204877 2 C py
69 8.911520 3 C px 39 -6.798347 2 C s
40 -6.756061 2 C px 156 6.050136 6 C px
Vector 144 Occ=0.000000D+00 E= 1.346661D+00
MO Center= 7.3D-01, 3.9D-01, -8.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.830348 3 C dyz 171 1.570690 6 C dxz
173 -1.371200 6 C dyz 113 -1.158080 4 C dxz
115 -1.135828 4 C dyz 142 -0.946659 5 C dxz
84 -0.905060 3 C dxz 282 -0.780011 13 H pz
202 0.742256 7 C dyz 57 0.724169 2 C dyz
Vector 145 Occ=0.000000D+00 E= 1.358659D+00
MO Center= 1.2D+00, 2.9D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.536856 2 C s 188 11.484836 7 C s
72 -7.964470 3 C s 126 -7.506530 5 C s
68 7.022983 3 C s 101 6.521997 4 C s
43 -6.242227 2 C s 184 -5.872619 7 C s
98 5.394827 4 C px 130 -5.358927 5 C s
Vector 146 Occ=0.000000D+00 E= 1.378311D+00
MO Center= 6.5D-01, 3.3D-01, -7.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.448040 3 C s 97 -17.138726 4 C s
126 12.348756 5 C s 39 -12.132748 2 C s
99 9.118956 4 C py 101 9.095267 4 C s
40 -8.920950 2 C px 70 -8.864329 3 C py
159 -7.906066 6 C s 213 6.546258 8 O s
Vector 147 Occ=0.000000D+00 E= 1.398988D+00
MO Center= 5.2D-01, 6.6D-01, -6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.705284 2 C s 39 11.091754 2 C s
155 -10.568167 6 C s 159 -9.491632 6 C s
72 7.882403 3 C s 102 6.961483 4 C px
185 6.595265 7 C px 130 -6.303432 5 C s
156 5.429697 6 C px 74 5.250118 3 C py
Vector 148 Occ=0.000000D+00 E= 1.414770D+00
MO Center= 2.2D-02, 1.2D-01, -2.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.998962 7 C s 39 13.625857 2 C s
68 -10.658245 3 C s 160 10.040112 6 C px
126 9.562809 5 C s 130 -8.850595 5 C s
72 -8.746121 3 C s 132 7.805722 5 C py
155 -6.596289 6 C s 157 -6.232924 6 C py
Vector 149 Occ=0.000000D+00 E= 1.445089D+00
MO Center= 8.9D-01, 4.3D-02, -9.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 14.353745 7 C py 184 12.910880 7 C s
155 -11.453112 6 C s 39 -11.112617 2 C s
40 -11.006666 2 C px 213 10.131088 8 O s
126 -8.069515 5 C s 41 5.918209 2 C py
10 -5.744377 1 O s 68 5.741629 3 C s
Vector 150 Occ=0.000000D+00 E= 1.461256D+00
MO Center= -2.3D-01, 8.0D-01, 8.7D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.476842 4 C s 39 10.404106 2 C s
43 -9.450977 2 C s 68 -8.980131 3 C s
70 5.154816 3 C py 126 5.159640 5 C s
101 5.085036 4 C s 155 -5.100010 6 C s
160 -5.057950 6 C px 41 4.742237 2 C py
Vector 151 Occ=0.000000D+00 E= 1.471910D+00
MO Center= 4.0D-01, 1.0D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.724204 5 C dyz 113 -2.254544 4 C dxz
84 -1.767181 3 C dxz 86 -1.654714 3 C dyz
57 -1.525480 2 C dyz 171 1.486320 6 C dxz
115 1.468471 4 C dyz 173 1.244939 6 C dyz
200 0.848248 7 C dxz 229 0.624752 8 O dxz
Vector 152 Occ=0.000000D+00 E= 1.473545D+00
MO Center= 5.1D-01, 3.0D-01, -6.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.429089 3 C s 39 -13.029654 2 C s
184 12.347722 7 C s 155 -10.843840 6 C s
97 -10.057720 4 C s 41 9.243018 2 C py
185 -8.801670 7 C px 98 7.183531 4 C px
69 7.092967 3 C px 126 6.919568 5 C s
Vector 153 Occ=0.000000D+00 E= 1.494603D+00
MO Center= -6.0D-02, 3.0D-01, -1.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 28.433788 2 C s 184 -24.007680 7 C s
155 21.265881 6 C s 68 -17.959128 3 C s
188 14.666575 7 C s 130 -13.799224 5 C s
185 -13.430330 7 C px 156 -11.098694 6 C px
70 10.448185 3 C py 126 -9.236011 5 C s
Vector 154 Occ=0.000000D+00 E= 1.515956D+00
MO Center= -8.9D-02, 7.2D-01, -1.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.834088 6 C s 155 14.001394 6 C s
101 11.181765 4 C s 72 -10.930263 3 C s
73 -9.696364 3 C px 184 -9.589184 7 C s
130 9.270430 5 C s 126 -8.041752 5 C s
45 -6.746597 2 C py 102 -6.619158 4 C px
Vector 155 Occ=0.000000D+00 E= 1.537694D+00
MO Center= 1.0D+00, 4.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.869001 5 C dxz 115 -2.485074 4 C dyz
173 1.959514 6 C dyz 86 1.528455 3 C dyz
113 -1.373239 4 C dxz 133 1.307269 5 C pz
104 -1.264642 4 C pz 84 -1.241486 3 C dxz
162 -1.221670 6 C pz 75 1.208592 3 C pz
Vector 156 Occ=0.000000D+00 E= 1.560196D+00
MO Center= 3.1D-01, 1.5D-01, -4.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.070039 2 C s 130 14.511187 5 C s
68 11.211834 3 C s 159 -10.577380 6 C s
184 10.146506 7 C s 188 -8.908646 7 C s
39 -8.451564 2 C s 131 -6.809886 5 C px
45 -6.260958 2 C py 186 6.025966 7 C py
Vector 157 Occ=0.000000D+00 E= 1.571079D+00
MO Center= 9.6D-01, 5.0D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.482732 3 C s 155 -25.139702 6 C s
126 25.006946 5 C s 184 24.317731 7 C s
97 -23.053642 4 C s 39 -21.814057 2 C s
188 15.652510 7 C s 101 15.007450 4 C s
130 -15.079350 5 C s 43 -13.219113 2 C s
Vector 158 Occ=0.000000D+00 E= 1.658856D+00
MO Center= 1.1D+00, 5.0D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.395856 6 C s 72 6.279706 3 C s
43 -6.035770 2 C s 126 5.368844 5 C s
73 5.315081 3 C px 160 -5.264158 6 C px
45 4.980108 2 C py 131 4.965679 5 C px
130 -4.872444 5 C s 184 4.061048 7 C s
Vector 159 Occ=0.000000D+00 E= 1.679956D+00
MO Center= -2.6D-01, -2.4D-02, 3.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.246958 2 C s 184 -14.386072 7 C s
97 11.631220 4 C s 68 -11.111629 3 C s
126 -10.777480 5 C s 186 -10.523298 7 C py
188 -9.429682 7 C s 155 9.120495 6 C s
40 8.198312 2 C px 157 7.217107 6 C py
Vector 160 Occ=0.000000D+00 E= 1.713336D+00
MO Center= 9.6D-02, -1.3D+00, -2.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.830048 2 C s 68 -10.881774 3 C s
155 10.340036 6 C s 101 6.562881 4 C s
126 -5.359750 5 C s 186 -5.200771 7 C py
184 -5.125576 7 C s 213 -5.121602 8 O s
40 5.089763 2 C px 97 4.869926 4 C s
Vector 161 Occ=0.000000D+00 E= 1.754559D+00
MO Center= -1.2D+00, -7.7D-01, 8.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.467724 7 C dxz 28 -1.267556 1 O dyz
171 1.232201 6 C dxz 229 -1.151287 8 O dxz
144 0.851865 5 C dyz 202 -0.714652 7 C dyz
242 0.598075 9 H pz 57 -0.575843 2 C dyz
173 0.564994 6 C dyz 13 -0.513007 1 O pz
Vector 162 Occ=0.000000D+00 E= 1.775225D+00
MO Center= 4.8D-01, 4.3D-02, -6.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.736917 6 C s 43 6.181459 2 C s
155 3.415344 6 C s 73 -3.102943 3 C px
126 -3.005822 5 C s 130 2.883387 5 C s
172 -2.799586 6 C dyy 131 -2.766400 5 C px
74 2.652066 3 C py 244 -2.441461 10 H s
Vector 163 Occ=0.000000D+00 E= 1.860777D+00
MO Center= -7.8D-01, 2.1D-01, 4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.618124 7 C s 68 -5.128641 3 C s
132 3.900898 5 C py 72 -3.862911 3 C s
160 3.858101 6 C px 130 -3.728482 5 C s
97 3.675555 4 C s 56 3.341707 2 C dyy
82 -3.326425 3 C dxx 161 3.043337 6 C py
Vector 164 Occ=0.000000D+00 E= 1.895470D+00
MO Center= -1.2D+00, -3.8D-01, 9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.568485 1 O dxz 55 1.572477 2 C dxz
231 1.145381 8 O dyz 84 -0.968746 3 C dxz
200 0.873067 7 C dxz 13 0.752318 1 O pz
113 -0.596852 4 C dxz 171 0.582167 6 C dxz
86 0.543169 3 C dyz 57 -0.530570 2 C dyz
Vector 165 Occ=0.000000D+00 E= 1.929076D+00
MO Center= -1.2D+00, -5.8D-02, 7.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.333452 2 C dyz 200 -1.724354 7 C dxz
28 -1.513362 1 O dyz 144 -1.351151 5 C dyz
86 1.325429 3 C dyz 171 -1.304137 6 C dxz
84 1.276589 3 C dxz 202 1.110670 7 C dyz
113 1.036762 4 C dxz 173 -0.930005 6 C dyz
Vector 166 Occ=0.000000D+00 E= 1.934905D+00
MO Center= 1.1D+00, 6.4D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.521058 6 C s 128 4.829592 5 C py
98 -4.671642 4 C px 186 -4.549522 7 C py
141 4.520128 5 C dxy 39 4.299240 2 C s
68 -4.218766 3 C s 69 -4.184811 3 C px
184 -4.067098 7 C s 157 3.749947 6 C py
Vector 167 Occ=0.000000D+00 E= 1.997989D+00
MO Center= 1.1D+00, 7.4D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.127131 3 C dxy 97 -3.984082 4 C s
112 3.995942 4 C dxy 68 3.399434 3 C s
159 3.251493 6 C s 141 3.038235 5 C dxy
155 2.486988 6 C s 69 2.316344 3 C px
130 -2.290687 5 C s 169 2.121014 6 C dxx
Vector 168 Occ=0.000000D+00 E= 2.002837D+00
MO Center= 1.3D+00, 6.6D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.826408 5 C s 97 10.470674 4 C s
155 7.018688 6 C s 68 -6.582394 3 C s
143 -5.198223 5 C dyy 39 4.717625 2 C s
112 -4.629091 4 C dxy 99 -4.450733 4 C py
127 4.454035 5 C px 157 4.281263 6 C py
Vector 169 Occ=0.000000D+00 E= 2.081032D+00
MO Center= -4.7D-02, -3.2D-01, -1.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.321865 4 C s 43 -9.995774 2 C s
155 9.517204 6 C s 68 -9.284808 3 C s
126 -8.316746 5 C s 40 7.933781 2 C px
97 7.636197 4 C s 188 7.440765 7 C s
186 -5.988356 7 C py 39 5.710804 2 C s
Vector 170 Occ=0.000000D+00 E= 2.183718D+00
MO Center= -6.9D-01, -9.7D-01, 4.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.581101 7 C dyz 55 -2.079796 2 C dxz
231 1.600812 8 O dyz 200 1.252047 7 C dxz
26 -1.148696 1 O dxz 216 1.123632 8 O pz
229 0.985882 8 O dxz 173 -0.908600 6 C dyz
86 -0.846745 3 C dyz 171 0.709799 6 C dxz
Vector 171 Occ=0.000000D+00 E= 2.201063D+00
MO Center= 2.1D-01, 5.0D-01, -3.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.812742 11 H s 114 -7.618661 4 C dyy
244 -7.265667 10 H s 112 -6.794263 4 C dxy
83 -6.252937 3 C dxy 93 -6.237731 4 C s
97 5.852717 4 C s 85 5.588233 3 C dyy
64 4.762902 3 C s 68 -4.711505 3 C s
Vector 172 Occ=0.000000D+00 E= 2.222852D+00
MO Center= -2.8D-01, 2.1D-01, 5.4D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.414014 5 C dxx 264 -8.180490 12 H s
122 7.424873 5 C s 130 6.834861 5 C s
114 -6.402406 4 C dyy 254 6.358675 11 H s
126 -6.000951 5 C s 93 -5.821812 4 C s
172 -5.695721 6 C dyy 151 -4.645612 6 C s
Vector 173 Occ=0.000000D+00 E= 2.341379D+00
MO Center= -1.0D+00, 1.4D-01, 6.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.781311 4 C s 10 10.164348 1 O s
140 9.709345 5 C dxx 43 9.170509 2 C s
264 -8.727560 12 H s 126 -7.855245 5 C s
97 7.746165 4 C s 234 -7.252486 9 H s
274 7.281486 13 H s 155 7.153439 6 C s
Vector 174 Occ=0.000000D+00 E= 2.373140D+00
MO Center= -9.6D-01, -1.2D-01, 6.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.427661 1 O s 130 4.382297 5 C s
126 3.905703 5 C s 72 -3.744722 3 C s
39 -3.367325 2 C s 11 3.202343 1 O px
53 -3.087344 2 C dxx 140 -2.876014 5 C dxx
264 2.832681 12 H s 186 2.634371 7 C py
Vector 175 Occ=0.000000D+00 E= 2.472049D+00
MO Center= -7.3D-01, 4.0D-01, 4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.440340 3 C dxy 130 -10.911640 5 C s
68 10.741927 3 C s 97 -9.947310 4 C s
39 -9.817787 2 C s 126 9.779668 5 C s
244 9.653288 10 H s 112 9.110081 4 C dxy
254 -8.308770 11 H s 155 -7.963179 6 C s
Vector 176 Occ=0.000000D+00 E= 2.533741D+00
MO Center= -5.4D-01, -1.8D-01, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.224414 6 C dxy 10 -8.175283 1 O s
274 7.363631 13 H s 199 6.793524 7 C dxy
126 -6.184460 5 C s 264 -5.899600 12 H s
140 5.828681 5 C dxx 155 5.565680 6 C s
172 -4.134819 6 C dyy 40 -3.272356 2 C px
Vector 177 Occ=0.000000D+00 E= 2.621785D+00
MO Center= -7.1D-01, -1.4D+00, 4.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.243949 8 O s 43 -8.070954 2 C s
155 -8.064312 6 C s 188 6.767195 7 C s
186 6.112269 7 C py 40 -5.595949 2 C px
199 -5.286089 7 C dxy 185 5.031338 7 C px
159 4.903484 6 C s 68 4.850398 3 C s
Vector 178 Occ=0.000000D+00 E= 2.628034D+00
MO Center= 5.3D-01, 3.4D-01, -6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.618818 2 C pz 183 0.609415 7 C pz
67 0.601893 3 C pz 125 0.587767 5 C pz
96 0.560952 4 C pz 63 -0.551246 3 C pz
121 -0.544347 5 C pz 34 -0.538652 2 C pz
92 -0.520632 4 C pz 179 -0.514618 7 C pz
Vector 179 Occ=0.000000D+00 E= 2.645283D+00
MO Center= -1.1D+00, -1.0D+00, 7.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.727383 8 O s 159 -5.772785 6 C s
72 4.897047 3 C s 186 4.448791 7 C py
201 -4.409117 7 C dyy 39 -4.276253 2 C s
10 -4.048814 1 O s 180 -3.692913 7 C s
132 -3.565848 5 C py 215 3.230114 8 O py
Vector 180 Occ=0.000000D+00 E= 2.781543D+00
MO Center= -1.6D+00, 2.5D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.874993 7 C s 101 6.124206 4 C s
159 -5.795630 6 C s 189 4.459454 7 C px
72 -3.365245 3 C s 68 3.208327 3 C s
44 -2.862522 2 C px 54 -2.638149 2 C dxy
130 -2.545694 5 C s 14 -2.359973 1 O s
Vector 181 Occ=0.000000D+00 E= 2.810558D+00
MO Center= 1.1D+00, 5.6D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.224644 5 C pz 67 -0.978097 3 C pz
121 -0.909861 5 C pz 63 0.723553 3 C pz
154 0.588107 6 C pz 113 -0.542335 4 C dxz
150 -0.451250 6 C pz 200 -0.395287 7 C dxz
96 -0.365937 4 C pz 57 0.355318 2 C dyz
Vector 182 Occ=0.000000D+00 E= 2.824497D+00
MO Center= 1.2D+00, 7.0D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.280037 4 C pz 154 -0.966167 6 C pz
92 -0.945013 4 C pz 150 0.709965 6 C pz
144 -0.702832 5 C dyz 84 -0.494106 3 C dxz
125 0.467815 5 C pz 67 -0.413451 3 C pz
162 -0.355992 6 C pz 38 -0.348464 2 C pz
Vector 183 Occ=0.000000D+00 E= 2.835747D+00
MO Center= 1.4D+00, 9.0D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.993786 5 C s 264 3.169563 12 H s
101 3.076577 4 C s 254 3.039617 11 H s
184 2.526821 7 C s 244 2.522877 10 H s
40 -2.428709 2 C px 213 -2.330518 8 O s
10 -2.261312 1 O s 274 2.001075 13 H s
Vector 184 Occ=0.000000D+00 E= 2.842904D+00
MO Center= -1.8D-02, 2.0D-01, -1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.275022 2 C pz 34 -0.904827 2 C pz
154 -0.850712 6 C pz 150 0.634474 6 C pz
67 -0.603699 3 C pz 84 0.508203 3 C dxz
96 -0.480836 4 C pz 63 0.443737 3 C pz
86 0.419543 3 C dyz 183 0.421366 7 C pz
Vector 185 Occ=0.000000D+00 E= 2.887794D+00
MO Center= -1.7D-01, -4.2D-01, -4.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.485505 7 C pz 179 -1.015911 7 C pz
67 -0.680698 3 C pz 57 0.655521 2 C dyz
187 -0.649136 7 C pz 231 -0.635358 8 O dyz
38 -0.624275 2 C pz 200 -0.581755 7 C dxz
42 0.483311 2 C pz 63 0.475795 3 C pz
Vector 186 Occ=0.000000D+00 E= 2.976631D+00
MO Center= 1.1D+00, 3.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.184855 2 C s 186 -3.591026 7 C py
184 -3.356265 7 C s 264 3.256153 12 H s
254 -3.228058 11 H s 274 3.114488 13 H s
244 -2.890105 10 H s 127 -2.696431 5 C px
130 2.521327 5 C s 157 2.421872 6 C py
Vector 187 Occ=0.000000D+00 E= 2.995787D+00
MO Center= 2.5D-01, 2.2D-01, -4.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.960025 2 C s 159 -6.904113 6 C s
189 4.425416 7 C px 160 3.754536 6 C px
155 3.018318 6 C s 190 -2.677117 7 C py
101 -2.360695 4 C s 186 -1.962735 7 C py
45 -1.944001 2 C py 274 1.808649 13 H s
Vector 188 Occ=0.000000D+00 E= 3.043291D+00
MO Center= 9.9D-01, 6.7D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.807295 3 C s 155 5.290370 6 C s
244 4.072571 10 H s 70 -3.977212 3 C py
39 -3.878939 2 C s 127 3.195987 5 C px
157 3.085510 6 C py 274 3.100331 13 H s
126 -3.013482 5 C s 264 -2.922219 12 H s
Vector 189 Occ=0.000000D+00 E= 3.084603D+00
MO Center= 5.3D-01, 3.6D-01, -6.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.820032 5 C dyz 51 0.788917 2 C dyz
78 -0.658202 3 C dxz 107 0.651848 4 C dxz
194 0.653394 7 C dxz 165 -0.643278 6 C dxz
57 -0.520510 2 C dyz 80 -0.522997 3 C dyz
109 -0.469073 4 C dyz 144 -0.467344 5 C dyz
Vector 190 Occ=0.000000D+00 E= 3.098509D+00
MO Center= 6.7D-01, 3.6D-01, -7.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.764562 5 C dxz 183 0.659622 7 C pz
167 -0.648953 6 C dyz 109 0.636549 4 C dyz
49 -0.623603 2 C dxz 80 0.553488 3 C dyz
84 0.486028 3 C dxz 107 0.478191 4 C dxz
142 -0.470960 5 C dxz 78 -0.451455 3 C dxz
Vector 191 Occ=0.000000D+00 E= 3.127897D+00
MO Center= 6.6D-01, 3.6D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.930197 5 C pz 67 -0.888129 3 C pz
154 0.873226 6 C pz 38 0.867047 2 C pz
96 0.861623 4 C pz 115 -0.790171 4 C dyz
173 0.746250 6 C dyz 202 -0.749134 7 C dyz
55 0.707901 2 C dxz 142 0.707791 5 C dxz
Vector 192 Occ=0.000000D+00 E= 3.154541D+00
MO Center= -5.3D-01, -2.4D-01, 2.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.121346 8 O s 10 5.455952 1 O s
43 5.144880 2 C s 159 -4.755740 6 C s
14 -2.955609 1 O s 155 -2.486202 6 C s
184 2.495185 7 C s 189 1.949025 7 C px
186 1.836142 7 C py 157 -1.820861 6 C py
Vector 193 Occ=0.000000D+00 E= 3.240285D+00
MO Center= 4.3D-01, 1.0D-01, -5.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.629990 7 C s 97 2.035815 4 C s
10 -1.958387 1 O s 159 1.868949 6 C s
43 -1.385991 2 C s 101 -1.363829 4 C s
186 1.290230 7 C py 130 -1.206110 5 C s
132 1.118137 5 C py 274 -1.105935 13 H s
Vector 194 Occ=0.000000D+00 E= 3.253923D+00
MO Center= 4.6D-01, -4.8D-02, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.373264 8 O s 126 5.405235 5 C s
155 -4.652869 6 C s 39 -4.511309 2 C s
186 3.865059 7 C py 184 3.687752 7 C s
68 3.487901 3 C s 157 -3.246261 6 C py
188 2.703535 7 C s 43 2.170877 2 C s
Vector 195 Occ=0.000000D+00 E= 3.299250D+00
MO Center= -4.5D-01, -6.1D-01, 2.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.716922 8 O s 155 10.214682 6 C s
184 -9.082922 7 C s 10 7.900888 1 O s
39 7.470528 2 C s 186 -7.138610 7 C py
43 6.804070 2 C s 68 -6.266446 3 C s
188 -6.151825 7 C s 40 5.740796 2 C px
Vector 196 Occ=0.000000D+00 E= 3.314693D+00
MO Center= 5.2D-01, 3.0D-01, -6.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -10.070583 3 C s 43 9.697781 2 C s
39 6.454206 2 C s 155 6.155208 6 C s
126 -5.748196 5 C s 188 -5.585932 7 C s
213 -4.992935 8 O s 10 4.796710 1 O s
97 4.644714 4 C s 40 4.488684 2 C px
Vector 197 Occ=0.000000D+00 E= 3.316430D+00
MO Center= 8.2D-01, 4.3D-01, -9.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.992257 6 C dyz 78 -0.848440 3 C dxz
113 -0.739118 4 C dxz 173 -0.646753 6 C dyz
142 0.602672 5 C dxz 107 0.596591 4 C dxz
136 -0.591721 5 C dxz 144 0.542979 5 C dyz
84 0.537468 3 C dxz 80 0.531613 3 C dyz
Vector 198 Occ=0.000000D+00 E= 3.323914D+00
MO Center= 6.9D-01, 5.8D-01, -8.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.884589 4 C dyz 109 0.870131 4 C dyz
86 0.788873 3 C dyz 138 -0.764638 5 C dyz
49 0.753230 2 C dxz 136 0.664857 5 C dxz
51 0.625984 2 C dyz 80 -0.598988 3 C dyz
194 0.567493 7 C dxz 144 0.550478 5 C dyz
Vector 199 Occ=0.000000D+00 E= 3.338125D+00
MO Center= 7.5D-01, 5.1D-01, -8.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.626937 1 O s 97 5.570701 4 C s
43 4.692698 2 C s 126 4.708596 5 C s
184 -3.729678 7 C s 159 -3.399256 6 C s
40 3.081401 2 C px 69 -3.044941 3 C px
68 -2.835441 3 C s 185 -2.363014 7 C px
Vector 200 Occ=0.000000D+00 E= 3.361215D+00
MO Center= 3.2D-01, -1.4D-01, -4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.933633 6 C dxz 196 -0.864163 7 C dyz
51 0.856968 2 C dyz 57 -0.824237 2 C dyz
202 0.679949 7 C dyz 171 -0.666314 6 C dxz
194 -0.592324 7 C dxz 80 -0.583492 3 C dyz
138 -0.560211 5 C dyz 187 -0.557247 7 C pz
Vector 201 Occ=0.000000D+00 E= 3.400936D+00
MO Center= 1.2D-01, 4.2D-01, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.412755 2 C s 126 -5.881621 5 C s
10 5.008368 1 O s 213 -4.783986 8 O s
97 4.722654 4 C s 101 -4.216213 4 C s
184 -4.115740 7 C s 40 4.008759 2 C px
186 -3.723649 7 C py 43 3.142395 2 C s
Vector 202 Occ=0.000000D+00 E= 3.402208D+00
MO Center= 2.4D-01, 3.0D-02, -4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.885585 7 C dxz 55 0.840522 2 C dxz
200 -0.844405 7 C dxz 107 -0.806285 4 C dxz
196 -0.805213 7 C dyz 49 -0.791223 2 C dxz
165 -0.658902 6 C dxz 202 0.565004 7 C dyz
42 -0.549087 2 C pz 84 -0.524352 3 C dxz
Vector 203 Occ=0.000000D+00 E= 3.407528D+00
MO Center= 9.3D-01, 5.4D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.167239 4 C s 159 -3.655320 6 C s
155 3.265643 6 C s 132 -2.428539 5 C py
68 -2.161189 3 C s 72 2.141127 3 C s
186 -2.067867 7 C py 97 -2.025810 4 C s
130 -1.639313 5 C s 102 1.543397 4 C px
Vector 204 Occ=0.000000D+00 E= 3.417645D+00
MO Center= 6.1D-01, 6.3D-01, -7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.485064 3 C s 130 4.876258 5 C s
103 4.354903 4 C py 101 -4.186379 4 C s
43 3.657079 2 C s 184 -3.509589 7 C s
41 -3.188508 2 C py 39 -3.041682 2 C s
188 -2.883499 7 C s 72 -2.864156 3 C s
Vector 205 Occ=0.000000D+00 E= 3.427189D+00
MO Center= 1.1D+00, 3.6D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.032970 2 C s 159 -6.798159 6 C s
155 -4.710003 6 C s 160 4.488503 6 C px
131 -3.625443 5 C px 157 -3.478839 6 C py
127 -3.272480 5 C px 130 3.221131 5 C s
72 -3.191325 3 C s 189 2.956423 7 C px
Vector 206 Occ=0.000000D+00 E= 3.508062D+00
MO Center= 5.1D-01, 2.8D-01, -6.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.458128 3 C s 213 -4.020014 8 O s
68 -3.920827 3 C s 186 -3.842786 7 C py
40 3.576479 2 C px 188 -3.437350 7 C s
132 -3.254428 5 C py 39 2.928950 2 C s
126 -2.778805 5 C s 102 2.638629 4 C px
Vector 207 Occ=0.000000D+00 E= 3.514724D+00
MO Center= 6.8D-01, 2.2D-01, -7.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.299918 6 C s 43 -5.092057 2 C s
40 -3.437074 2 C px 130 -2.700200 5 C s
45 2.512988 2 C py 186 2.326534 7 C py
101 -2.303396 4 C s 127 2.189067 5 C px
184 2.035045 7 C s 189 -1.918706 7 C px
Vector 208 Occ=0.000000D+00 E= 3.539965D+00
MO Center= 1.7D-01, 2.9D-01, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.395432 7 C dyz 196 -1.246912 7 C dyz
107 0.933809 4 C dxz 113 -0.887453 4 C dxz
57 0.787946 2 C dyz 51 -0.678295 2 C dyz
55 -0.602993 2 C dxz 49 0.515671 2 C dxz
100 0.497898 4 C pz 115 -0.492350 4 C dyz
Vector 209 Occ=0.000000D+00 E= 3.552325D+00
MO Center= 6.7D-01, -1.5D-01, -7.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.368713 7 C dxz 194 -1.217370 7 C dxz
171 0.948588 6 C dxz 165 -0.802521 6 C dxz
109 0.745781 4 C dyz 115 -0.724483 4 C dyz
138 0.683514 5 C dyz 158 -0.678008 6 C pz
86 0.584462 3 C dyz 144 -0.571663 5 C dyz
Vector 210 Occ=0.000000D+00 E= 3.573994D+00
MO Center= 8.0D-01, 3.8D-01, -8.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.134662 2 C dxz 173 -0.999495 6 C dyz
49 -0.956298 2 C dxz 142 -0.958437 5 C dxz
167 0.890388 6 C dyz 136 0.832885 5 C dxz
129 0.785562 5 C pz 184 -0.786153 7 C s
84 -0.685392 3 C dxz 97 0.669299 4 C s
Vector 211 Occ=0.000000D+00 E= 3.574284D+00
MO Center= -3.5D-01, -2.1D-01, 5.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.377669 7 C s 97 -7.002141 4 C s
101 6.026749 4 C s 155 -5.213468 6 C s
72 -5.012487 3 C s 130 4.721380 5 C s
68 4.668077 3 C s 126 4.602835 5 C s
159 -4.430778 6 C s 274 -4.120524 13 H s
Vector 212 Occ=0.000000D+00 E= 3.591892D+00
MO Center= 5.5D-01, 2.2D-01, -6.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.838171 2 C s 68 -2.951962 3 C s
97 2.296895 4 C s 186 -2.138914 7 C py
184 -1.993223 7 C s 244 -1.997547 10 H s
264 -1.952039 12 H s 72 1.665554 3 C s
83 -1.592905 3 C dxy 10 -1.574643 1 O s
Vector 213 Occ=0.000000D+00 E= 3.595597D+00
MO Center= 5.1D-01, 4.9D-01, -6.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.921472 5 C dyz 144 -0.915174 5 C dyz
57 -0.905916 2 C dyz 171 -0.902462 6 C dxz
51 0.878243 2 C dyz 84 -0.878156 3 C dxz
78 0.861134 3 C dxz 165 0.848414 6 C dxz
80 0.643161 3 C dyz 86 -0.611908 3 C dyz
Vector 214 Occ=0.000000D+00 E= 3.641878D+00
MO Center= 4.8D-01, 5.2D-01, -6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.665212 4 C s 126 -15.424686 5 C s
155 10.338399 6 C s 68 -9.279164 3 C s
184 -7.040839 7 C s 99 -6.517172 4 C py
127 6.430442 5 C px 39 6.052728 2 C s
157 4.656820 6 C py 69 -4.489544 3 C px
Vector 215 Occ=0.000000D+00 E= 3.695077D+00
MO Center= 6.3D-01, -1.5D-01, -7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.499115 6 C s 184 -5.060684 7 C s
185 -4.071130 7 C px 130 -3.122094 5 C s
254 3.069653 11 H s 244 -2.787989 10 H s
156 -2.751805 6 C px 39 2.615080 2 C s
169 2.537185 6 C dxx 114 -2.502303 4 C dyy
Vector 216 Occ=0.000000D+00 E= 3.699939D+00
MO Center= 5.9D-01, 4.0D-01, -7.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.720306 2 C dxz 142 1.682759 5 C dxz
202 -1.607137 7 C dyz 115 -1.514207 4 C dyz
86 1.488386 3 C dyz 173 1.414969 6 C dyz
71 -1.056956 3 C pz 129 -1.048186 5 C pz
100 1.025316 4 C pz 84 -0.956515 3 C dxz
Vector 217 Occ=0.000000D+00 E= 3.720396D+00
MO Center= 7.9D-01, 4.9D-01, -8.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.369114 3 C s 39 -5.359775 2 C s
97 -4.613720 4 C s 130 4.392443 5 C s
188 -3.989679 7 C s 122 -3.415557 5 C s
98 3.214746 4 C px 156 3.193169 6 C px
41 -3.106398 2 C py 264 2.864207 12 H s
Vector 218 Occ=0.000000D+00 E= 3.738372D+00
MO Center= 2.4D-01, 5.8D-01, -4.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.383635 5 C dyz 113 -1.167501 4 C dxz
84 -1.110363 3 C dxz 171 1.093792 6 C dxz
57 -1.011512 2 C dyz 200 0.984421 7 C dxz
138 -0.897359 5 C dyz 107 0.754762 4 C dxz
78 0.741137 3 C dxz 86 -0.726580 3 C dyz
Vector 219 Occ=0.000000D+00 E= 3.752282D+00
MO Center= 2.7D-01, 6.0D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.442012 2 C s 68 -9.955747 3 C s
155 8.861778 6 C s 126 -8.534948 5 C s
184 -8.524026 7 C s 97 8.019628 4 C s
40 5.475936 2 C px 70 5.494140 3 C py
127 4.665998 5 C px 264 -4.491844 12 H s
Vector 220 Occ=0.000000D+00 E= 3.760098D+00
MO Center= 4.1D-01, 3.2D-01, -5.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.261259 7 C s 39 4.698729 2 C s
186 -4.248475 7 C py 72 -4.213938 3 C s
132 3.847402 5 C py 160 3.827698 6 C px
54 -3.452035 2 C dxy 102 -3.065880 4 C px
112 -2.952739 4 C dxy 141 2.731749 5 C dxy
Vector 221 Occ=0.000000D+00 E= 3.821686D+00
MO Center= -1.9D+00, 8.9D-01, 1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.487140 2 C dyz 239 1.100500 9 H pz
51 -0.772066 2 C dyz 200 -0.718915 7 C dxz
242 -0.641058 9 H pz 84 0.581207 3 C dxz
144 -0.571884 5 C dyz 202 0.552695 7 C dyz
86 0.526335 3 C dyz 46 -0.510700 2 C pz
Vector 222 Occ=0.000000D+00 E= 3.862102D+00
MO Center= 6.0D-01, 3.3D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.702393 7 C s 39 17.162826 2 C s
68 -13.509408 3 C s 97 13.385270 4 C s
155 13.219883 6 C s 126 -12.281179 5 C s
112 8.341681 4 C dxy 186 -7.627708 7 C py
40 7.577232 2 C px 170 -6.904688 6 C dxy
Vector 223 Occ=0.000000D+00 E= 3.894762D+00
MO Center= 5.3D-01, 3.7D-01, -6.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.348460 7 C s 72 5.092606 3 C s
132 -4.354823 5 C py 159 -4.367339 6 C s
54 -3.765349 2 C dxy 102 3.569599 4 C px
43 3.337204 2 C s 141 -3.336490 5 C dxy
128 2.735570 5 C py 185 2.687485 7 C px
Vector 224 Occ=0.000000D+00 E= 3.947340D+00
MO Center= 1.5D+00, 9.4D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.663967 12 H pz 259 0.589884 11 H pz
249 0.563442 10 H pz 272 -0.509413 12 H pz
279 0.494335 13 H pz 136 -0.472810 5 C dxz
252 -0.454506 10 H pz 262 -0.444496 11 H pz
80 -0.386474 3 C dyz 282 -0.386961 13 H pz
Vector 225 Occ=0.000000D+00 E= 3.990729D+00
MO Center= 8.4D-01, 1.1D+00, -9.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.811771 10 H pz 252 -0.701483 10 H pz
142 -0.595860 5 C dxz 269 -0.586638 12 H pz
136 0.566195 5 C dxz 80 -0.545447 3 C dyz
86 0.531575 3 C dyz 272 0.524204 12 H pz
279 -0.458919 13 H pz 78 0.388419 3 C dxz
Vector 226 Occ=0.000000D+00 E= 4.007445D+00
MO Center= 1.4D+00, 5.1D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.728903 13 H pz 259 0.684525 11 H pz
173 0.674876 6 C dyz 282 0.669833 13 H pz
115 0.639474 4 C dyz 262 -0.625075 11 H pz
167 -0.613502 6 C dyz 109 -0.585740 4 C dyz
86 -0.475364 3 C dyz 249 -0.432983 10 H pz
Vector 227 Occ=0.000000D+00 E= 4.019513D+00
MO Center= -3.5D-02, 4.5D-02, -1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.579350 3 C s 155 -8.457837 6 C s
126 8.107765 5 C s 39 -7.762495 2 C s
97 -7.439007 4 C s 184 5.799384 7 C s
43 5.650584 2 C s 130 5.358176 5 C s
101 -4.063831 4 C s 188 -4.027709 7 C s
Vector 228 Occ=0.000000D+00 E= 4.034728D+00
MO Center= 1.8D+00, 6.8D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.680677 12 H pz 142 0.664466 5 C dxz
259 -0.658199 11 H pz 272 -0.661306 12 H pz
262 0.634782 11 H pz 279 -0.593076 13 H pz
282 0.552116 13 H pz 129 0.539263 5 C pz
115 -0.531536 4 C dyz 100 -0.526842 4 C pz
Vector 229 Occ=0.000000D+00 E= 4.050697D+00
MO Center= -1.1D-01, 5.0D-01, -1.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.636706 2 C s 126 -9.285959 5 C s
155 7.736683 6 C s 68 -7.371712 3 C s
184 -7.268689 7 C s 97 6.556485 4 C s
43 5.844979 2 C s 159 -5.835099 6 C s
70 3.912820 3 C py 122 3.931179 5 C s
Vector 230 Occ=0.000000D+00 E= 4.090125D+00
MO Center= 4.1D-01, 7.0D-01, -5.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.622501 4 C s 254 5.483800 11 H s
68 -5.425975 3 C s 184 -5.292439 7 C s
93 -4.498749 4 C s 39 4.278912 2 C s
114 -4.287421 4 C dyy 43 4.124638 2 C s
112 -3.876651 4 C dxy 126 -3.466484 5 C s
Vector 231 Occ=0.000000D+00 E= 4.103139D+00
MO Center= 4.3D-01, 5.0D-01, -5.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -3.285768 12 H s 244 3.132034 10 H s
140 2.879712 5 C dxx 64 -2.699112 3 C s
274 -2.670452 13 H s 155 -2.609261 6 C s
68 2.557253 3 C s 151 2.398940 6 C s
254 2.030840 11 H s 83 1.910175 3 C dxy
Vector 232 Occ=0.000000D+00 E= 4.128511D+00
MO Center= 5.0D-01, 5.1D-01, -6.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.661955 5 C s 155 -9.308065 6 C s
184 8.318671 7 C s 97 -6.614343 4 C s
39 -6.361375 2 C s 188 5.179433 7 C s
140 -5.092781 5 C dxx 274 -4.878183 13 H s
264 4.804985 12 H s 122 -4.705554 5 C s
Vector 233 Occ=0.000000D+00 E= 4.164510D+00
MO Center= 5.3D-01, 1.7D-01, -6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.414901 4 C s 68 -4.847893 3 C s
184 -4.461334 7 C s 159 4.178323 6 C s
155 3.501607 6 C s 101 -3.355803 4 C s
170 -3.361692 6 C dxy 126 -3.269349 5 C s
39 3.043685 2 C s 64 2.530297 3 C s
Vector 234 Occ=0.000000D+00 E= 4.216194D+00
MO Center= 8.3D-01, 7.7D-01, -9.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.290959 4 C s 68 -7.518074 3 C s
101 -4.975189 4 C s 43 4.898918 2 C s
126 -4.338034 5 C s 64 4.289592 3 C s
93 -4.227906 4 C s 155 3.768426 6 C s
82 3.531541 3 C dxx 184 -3.544993 7 C s
Vector 235 Occ=0.000000D+00 E= 4.256864D+00
MO Center= -2.0D-02, 4.0D-01, -1.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.951729 5 C s 68 6.760753 3 C s
155 -4.696275 6 C s 97 -4.604376 4 C s
39 -4.221930 2 C s 130 -3.256298 5 C s
93 3.031021 4 C s 122 -2.925341 5 C s
41 -2.815200 2 C py 143 -2.612650 5 C dyy
Vector 236 Occ=0.000000D+00 E= 4.275983D+00
MO Center= 1.9D+00, 1.2D+00, -1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.578596 5 C py 97 4.184830 4 C s
126 -3.757163 5 C s 99 -3.697221 4 C py
72 -3.134096 3 C s 143 3.087234 5 C dyy
39 -2.913613 2 C s 98 2.802651 4 C px
184 2.571947 7 C s 112 2.443790 4 C dxy
Vector 237 Occ=0.000000D+00 E= 4.286545D+00
MO Center= -1.2D+00, 9.9D-01, 8.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.569289 3 C s 97 -4.106577 4 C s
101 -3.958702 4 C s 39 -3.647866 2 C s
40 -3.215917 2 C px 43 2.942020 2 C s
10 -2.767379 1 O s 73 2.458582 3 C px
69 2.285798 3 C px 70 -2.236659 3 C py
Vector 238 Occ=0.000000D+00 E= 4.347133D+00
MO Center= 3.7D-01, 4.2D-01, -5.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.244087 6 C s 43 6.795675 2 C s
155 6.207739 6 C s 130 5.879047 5 C s
39 -5.235407 2 C s 188 -5.059912 7 C s
170 -4.861308 6 C dxy 126 -4.395238 5 C s
264 3.915300 12 H s 140 -3.709023 5 C dxx
Vector 239 Occ=0.000000D+00 E= 4.374977D+00
MO Center= 6.6D-01, 2.7D-01, -7.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.958307 3 C s 41 -5.350645 2 C py
128 5.077461 5 C py 69 -4.852222 3 C px
98 -4.875570 4 C px 83 4.592787 3 C dxy
188 -4.025319 7 C s 185 3.994149 7 C px
112 3.754845 4 C dxy 156 3.771525 6 C px
Vector 240 Occ=0.000000D+00 E= 4.412561D+00
MO Center= 5.0D-01, 2.2D-01, -6.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.900571 11 H s 114 -5.104083 4 C dyy
112 -4.725994 4 C dxy 264 -4.570996 12 H s
140 4.338196 5 C dxx 244 -3.845137 10 H s
184 -3.661381 7 C s 41 -3.441574 2 C py
159 -3.456259 6 C s 185 3.400140 7 C px
Vector 241 Occ=0.000000D+00 E= 4.564273D+00
MO Center= 2.9D-01, 2.8D-01, -4.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.550248 2 C s 184 -7.529672 7 C s
56 -7.075422 2 C dyy 93 -6.179744 4 C s
122 6.208452 5 C s 199 -5.999272 7 C dxy
64 5.810500 3 C s 126 -5.544957 5 C s
68 -5.515771 3 C s 151 -5.532971 6 C s
Vector 242 Occ=0.000000D+00 E= 4.679019D+00
MO Center= 1.3D+00, 4.1D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.896461 4 C s 244 -2.849420 10 H s
68 2.660661 3 C s 159 -2.560275 6 C s
83 -2.525740 3 C dxy 126 -2.516655 5 C s
264 2.498433 12 H s 43 2.279815 2 C s
131 -1.907355 5 C px 160 1.910279 6 C px
Vector 243 Occ=0.000000D+00 E= 4.719991D+00
MO Center= 4.8D-01, 8.7D-01, -6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.371873 3 C s 188 -5.039688 7 C s
130 4.271670 5 C s 155 -4.238404 6 C s
43 4.073637 2 C s 170 3.738335 6 C dxy
83 -3.005525 3 C dxy 101 -2.518747 4 C s
274 2.354359 13 H s 39 -2.254169 2 C s
Vector 244 Occ=0.000000D+00 E= 4.903345D+00
MO Center= 9.7D-01, -2.3D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.925029 6 C dxy 39 -2.192868 2 C s
264 -1.948501 12 H s 274 1.946197 13 H s
130 -1.810792 5 C s 199 1.795434 7 C dxy
35 1.724400 2 C s 101 -1.669965 4 C s
254 -1.597134 11 H s 85 -1.488617 3 C dyy
Vector 245 Occ=0.000000D+00 E= 5.018859D+00
MO Center= -2.0D+00, -4.9D-02, 1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.463481 1 O pz 5 -1.180567 1 O pz
13 -1.031738 1 O pz 46 -0.657065 2 C pz
212 0.544152 8 O pz 17 0.517552 1 O pz
208 -0.451782 8 O pz 216 -0.356623 8 O pz
75 0.316003 3 C pz 42 0.268329 2 C pz
Vector 246 Occ=0.000000D+00 E= 5.068400D+00
MO Center= 5.1D-01, 4.6D-01, -6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.820663 2 C s 159 -5.109036 6 C s
189 2.268289 7 C px 37 -1.940429 2 C py
54 -1.790284 2 C dxy 66 -1.583987 3 C py
190 -1.528011 7 C py 199 1.353644 7 C dxy
95 -1.189478 4 C py 85 1.178066 3 C dyy
Vector 247 Occ=0.000000D+00 E= 5.102173D+00
MO Center= 9.2D-01, 1.0D+00, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.301364 5 C s 43 2.035416 2 C s
159 -2.029783 6 C s 73 -1.751652 3 C px
131 -1.753424 5 C px 161 -1.599926 6 C py
74 1.492769 3 C py 65 1.346506 3 C px
94 1.294729 4 C px 45 -1.276752 2 C py
Vector 248 Occ=0.000000D+00 E= 5.113951D+00
MO Center= -9.4D-01, -1.8D+00, 6.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.492769 8 O pz 191 1.384973 7 C pz
208 1.191555 8 O pz 46 -1.167409 2 C pz
216 1.026354 8 O pz 162 -0.708167 6 C pz
220 -0.702231 8 O pz 75 0.592000 3 C pz
9 0.585044 1 O pz 5 -0.455491 1 O pz
Vector 249 Occ=0.000000D+00 E= 5.198354D+00
MO Center= 9.9D-01, 4.5D-01, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.651328 2 C s 159 -4.185544 6 C s
114 -2.995090 4 C dyy 141 -2.520762 5 C dxy
124 2.413716 5 C py 189 2.246973 7 C px
85 2.092453 3 C dyy 83 -1.892078 3 C dxy
94 -1.901369 4 C px 140 1.852085 5 C dxx
Vector 250 Occ=0.000000D+00 E= 5.221414D+00
MO Center= 1.3D+00, 3.9D-01, -1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.827503 5 C dxx 112 -4.314182 4 C dxy
264 -3.814413 12 H s 254 3.755253 11 H s
114 -3.185182 4 C dyy 172 -2.944854 6 C dyy
83 -2.718081 3 C dxy 122 2.698150 5 C s
93 -2.526065 4 C s 170 2.366694 6 C dxy
Vector 251 Occ=0.000000D+00 E= 5.446473D+00
MO Center= -4.5D-01, -1.4D+00, 2.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.926870 7 C s 185 -3.945350 7 C px
43 3.770633 2 C s 41 3.658550 2 C py
189 3.588270 7 C px 72 -3.462040 3 C s
160 3.450921 6 C px 159 -3.353543 6 C s
156 -3.308507 6 C px 54 2.413622 2 C dxy
Vector 252 Occ=0.000000D+00 E= 5.740729D+00
MO Center= -1.9D+00, 3.2D-01, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.892003 7 C s 186 3.073670 7 C py
40 -2.971927 2 C px 155 -2.780729 6 C s
68 2.711041 3 C s 188 -2.667655 7 C s
39 -2.427429 2 C s 83 -2.384163 3 C dxy
43 2.241629 2 C s 69 2.089924 3 C px
Vector 253 Occ=0.000000D+00 E= 6.106821D+00
MO Center= -1.8D+00, 9.8D-02, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.085976 7 C s 83 2.002620 3 C dxy
72 1.984187 3 C s 159 1.901773 6 C s
101 -1.860984 4 C s 56 -1.768251 2 C dyy
68 -1.591123 3 C s 7 -1.383132 1 O px
186 1.381478 7 C py 8 1.372614 1 O py
Vector 254 Occ=0.000000D+00 E= 6.341192D+00
MO Center= -8.1D-01, -1.5D+00, 5.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.732068 3 C s 199 4.533256 7 C dxy
39 -4.288546 2 C s 101 -4.001799 4 C s
155 -3.941647 6 C s 43 3.770428 2 C s
184 3.412828 7 C s 40 -3.347226 2 C px
170 2.964539 6 C dxy 126 2.893587 5 C s
Vector 255 Occ=0.000000D+00 E= 6.841227D+00
MO Center= -8.9D-01, -1.9D+00, 6.1D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.621201 8 O dxz 225 -0.890983 8 O dyz
229 -0.835691 8 O dxz 22 0.589161 1 O dyz
231 0.457260 8 O dyz 200 0.436339 7 C dxz
28 -0.333858 1 O dyz 202 -0.230734 7 C dyz
171 0.229429 6 C dxz 221 0.144387 8 O dxx
Vector 256 Occ=0.000000D+00 E= 6.896399D+00
MO Center= -2.1D+00, 1.9D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.840638 1 O dyz 28 -1.124413 1 O dyz
57 0.553900 2 C dyz 225 0.478860 8 O dyz
20 0.399401 1 O dxz 223 -0.380346 8 O dxz
84 0.299181 3 C dxz 231 -0.273201 8 O dyz
13 -0.260590 1 O pz 200 -0.259323 7 C dxz
Vector 257 Occ=0.000000D+00 E= 6.926065D+00
MO Center= -2.1D+00, 7.9D-03, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.818854 1 O dxz 26 -1.159247 1 O dxz
55 -0.534695 2 C dxz 225 0.457610 8 O dyz
22 -0.437821 1 O dyz 223 0.420278 8 O dxz
28 0.285921 1 O dyz 231 -0.263922 8 O dyz
229 -0.245957 8 O dxz 86 -0.226870 3 C dyz
Vector 258 Occ=0.000000D+00 E= 6.938844D+00
MO Center= -7.5D-01, -2.1D+00, 4.9D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.357999 7 C dxy 170 1.899046 6 C dxy
130 1.486852 5 C s 56 1.439212 2 C dyy
68 -1.195749 3 C s 126 -1.175664 5 C s
83 -1.151334 3 C dxy 198 -1.081451 7 C dxx
112 -1.040482 4 C dxy 226 0.946089 8 O dzz
Vector 259 Occ=0.000000D+00 E= 7.095198D+00
MO Center= -9.1D-01, -1.8D+00, 6.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.660884 8 O dyz 231 -1.204264 8 O dyz
223 0.916866 8 O dxz 202 -0.851810 7 C dyz
229 -0.663881 8 O dxz 20 -0.649391 1 O dxz
55 0.585880 2 C dxz 26 0.502295 1 O dxz
200 -0.500473 7 C dxz 216 -0.474095 8 O pz
Vector 260 Occ=0.000000D+00 E= 7.222754D+00
MO Center= -1.7D+00, -4.8D-01, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.909978 1 O s 39 -1.568233 2 C s
184 -1.518595 7 C s 188 1.459118 7 C s
12 1.447681 1 O py 54 1.396600 2 C dxy
19 -1.266384 1 O dxy 234 -1.249954 9 H s
25 1.106856 1 O dxy 101 -1.073154 4 C s
Vector 261 Occ=0.000000D+00 E= 7.329386D+00
MO Center= -1.6D+00, -7.4D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.078271 1 O s 213 2.011163 8 O s
35 -1.847374 2 C s 40 1.688392 2 C px
11 1.616191 1 O px 155 -1.610992 6 C s
53 -1.588102 2 C dxx 244 -1.374467 10 H s
170 -1.317121 6 C dxy 234 -1.291774 9 H s
Vector 262 Occ=0.000000D+00 E= 7.381917D+00
MO Center= -1.4D+00, -1.0D+00, 1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.632084 2 C dxy 159 2.487538 6 C s
201 1.791509 7 C dyy 101 -1.537920 4 C s
39 1.324600 2 C s 19 -1.251477 1 O dxy
25 1.235458 1 O dxy 43 -1.131220 2 C s
222 1.114399 8 O dxy 228 -1.087492 8 O dxy
Vector 263 Occ=0.000000D+00 E= 7.454375D+00
MO Center= -1.6D+00, -8.0D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.645727 8 O s 184 4.742605 7 C s
155 -4.434150 6 C s 10 -4.392038 1 O s
39 -4.146423 2 C s 186 3.805986 7 C py
43 -2.927421 2 C s 68 2.760603 3 C s
126 2.741904 5 C s 101 2.657182 4 C s
Vector 264 Occ=0.000000D+00 E= 7.542020D+00
MO Center= -1.8D+00, -4.5D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.834049 3 C s 213 5.769420 8 O s
39 -4.925052 2 C s 155 -4.942539 6 C s
40 -4.377108 2 C px 184 4.133599 7 C s
130 -4.037390 5 C s 188 3.805031 7 C s
186 3.644581 7 C py 10 -3.464939 1 O s
Vector 265 Occ=0.000000D+00 E= 8.613454D+00
MO Center= 8.6D-01, 6.7D-01, -9.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.718166 4 C s 122 3.528624 5 C s
64 3.493832 3 C s 39 2.888749 2 C s
97 2.693988 4 C s 151 2.635926 6 C s
126 2.222325 5 C s 155 2.195690 6 C s
101 2.031028 4 C s 35 1.904698 2 C s
Vector 266 Occ=0.000000D+00 E= 8.717471D+00
MO Center= 4.3D-01, 3.5D-01, -5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.002044 2 C s 64 3.947831 3 C s
151 -3.530182 6 C s 35 3.280138 2 C s
122 -3.166775 5 C s 126 -2.717003 5 C s
68 2.024546 3 C s 155 -2.011156 6 C s
81 -1.699279 3 C dzz 52 -1.686817 2 C dzz
Vector 267 Occ=0.000000D+00 E= 8.757416D+00
MO Center= 2.9D-01, -2.0D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.756567 7 C s 93 -3.248129 4 C s
184 3.160745 7 C s 39 2.782160 2 C s
35 2.571376 2 C s 151 2.564018 6 C s
155 2.273645 6 C s 101 2.160817 4 C s
195 -2.151269 7 C dyy 192 -2.140381 7 C dxx
Vector 268 Occ=0.000000D+00 E= 8.918298D+00
MO Center= 5.4D-01, 1.2D-01, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.290300 7 C s 188 -5.406330 7 C s
97 4.880616 4 C s 101 -4.555656 4 C s
39 -4.062463 2 C s 155 -3.597536 6 C s
180 3.331735 7 C s 93 3.277507 4 C s
43 3.055663 2 C s 130 2.853055 5 C s
Vector 269 Occ=0.000000D+00 E= 8.968122D+00
MO Center= 5.3D-01, 3.4D-01, -6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.152588 6 C s 43 6.114553 2 C s
68 5.854475 3 C s 130 5.795684 5 C s
39 -5.514148 2 C s 155 4.818490 6 C s
126 -4.666212 5 C s 72 -3.709493 3 C s
64 2.916812 3 C s 45 -2.847704 2 C py
Vector 270 Occ=0.000000D+00 E= 9.064145D+00
MO Center= 7.1D-01, 4.4D-01, -8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.108972 4 C s 68 6.964396 3 C s
126 6.879805 5 C s 184 6.395890 7 C s
39 -6.290316 2 C s 155 -6.234483 6 C s
130 -3.143711 5 C s 101 3.080772 4 C s
188 3.001351 7 C s 43 -2.654582 2 C s
Vector 271 Occ=0.000000D+00 E= 1.773768D+01
MO Center= -1.7D+00, -5.3D-01, 1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.385307 1 O s 10 4.869823 1 O s
209 4.384968 8 O s 213 3.886571 8 O s
43 3.579922 2 C s 159 -2.899568 6 C s
18 -2.720828 1 O dxx 23 -2.731072 1 O dzz
21 -2.713533 1 O dyy 14 -2.630659 1 O s
Vector 272 Occ=0.000000D+00 E= 1.789136D+01
MO Center= -1.2D+00, -1.4D+00, 9.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.216150 8 O s 209 6.033945 8 O s
10 -5.026563 1 O s 39 -5.009695 2 C s
184 4.220106 7 C s 6 -4.186247 1 O s
155 -3.904905 6 C s 68 3.682122 3 C s
186 3.345802 7 C py 40 -3.031515 2 C px
Vector 273 Occ=0.000000D+00 E= 3.462378D+01
MO Center= 7.6D-01, 3.4D-01, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.156954 2 C s 151 3.004195 6 C s
155 2.975879 6 C s 93 2.909438 4 C s
64 2.661624 3 C s 122 2.671316 5 C s
97 2.653697 4 C s 68 2.520024 3 C s
126 2.520710 5 C s 184 2.412224 7 C s
Vector 274 Occ=0.000000D+00 E= 3.578164D+01
MO Center= 1.2D+00, 2.9D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.546700 4 C s 155 -5.216582 6 C s
151 -4.261971 6 C s 93 3.814446 4 C s
101 -3.670225 4 C s 188 -3.289516 7 C s
147 3.179120 6 C s 159 2.988732 6 C s
89 -2.940383 4 C s 64 2.191718 3 C s
Vector 275 Occ=0.000000D+00 E= 3.583377D+01
MO Center= 3.6D-02, 5.9D-01, -2.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.530075 7 C s 159 5.928399 6 C s
68 -5.778361 3 C s 101 -4.342085 4 C s
64 -4.303480 3 C s 155 -4.303410 6 C s
72 3.679082 3 C s 97 3.403797 4 C s
60 3.359601 3 C s 188 -3.345241 7 C s
Vector 276 Occ=0.000000D+00 E= 3.586635D+01
MO Center= 1.2D+00, -7.7D-02, -1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.823990 5 C s 43 -6.029973 2 C s
130 -5.754145 5 C s 122 4.668870 5 C s
184 -4.404668 7 C s 118 -3.663895 5 C s
188 3.562330 7 C s 159 3.541957 6 C s
180 -3.268470 7 C s 140 -2.877632 5 C dxx
Vector 277 Occ=0.000000D+00 E= 3.596915D+01
MO Center= -9.5D-02, 3.1D-01, -1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.042719 2 C s 130 -6.178669 5 C s
188 5.600715 7 C s 43 -5.491885 2 C s
35 4.395532 2 C s 31 -3.603195 2 C s
101 3.259800 4 C s 155 -3.197015 6 C s
97 -3.030943 4 C s 126 2.923837 5 C s
Vector 278 Occ=0.000000D+00 E= 3.649376D+01
MO Center= 2.5D-01, 2.7D-01, -4.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.136349 2 C s 184 -4.806263 7 C s
68 -4.354309 3 C s 64 -3.211998 3 C s
35 3.133283 2 C s 155 2.891343 6 C s
97 2.785175 4 C s 151 2.777821 6 C s
180 -2.773451 7 C s 122 -2.751432 5 C s
Vector 279 Occ=0.000000D+00 E= 6.706777D+01
MO Center= -1.4D+00, -1.1D+00, 1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.612480 8 O s 209 3.934868 8 O s
6 3.507615 1 O s 10 3.385140 1 O s
205 -3.315624 8 O s 43 3.114353 2 C s
2 -2.790186 1 O s 159 -2.575329 6 C s
14 -2.252027 1 O s 188 2.194330 7 C s
Vector 280 Occ=0.000000D+00 E= 6.795159D+01
MO Center= -1.6D+00, -7.4D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.315887 1 O s 213 -6.157628 8 O s
39 5.583541 2 C s 184 -4.301495 7 C s
43 4.150498 2 C s 68 -4.050095 3 C s
155 4.027071 6 C s 6 3.934701 1 O s
2 -3.373133 1 O s 40 3.336658 2 C px
center of mass
--------------
x = -0.06307000 y = -0.07759338 z = -0.03084838
moments of inertia (a.u.)
------------------
603.022121687668 -101.010051361026 63.744109764104
-101.010051361026 728.649310044326 9.407396044562
63.744109764104 9.407396044562 1320.430860274314
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.868483 0.564934 0.564934 -0.261384
1 0 1 0 3.567437 1.761106 1.761106 0.045225
1 0 0 1 -0.040152 1.007631 1.007631 -2.055414
2 2 0 0 -39.227546 -220.399695 -220.399695 401.571844
2 1 1 0 -9.358189 -27.827664 -27.827664 46.297139
2 1 0 1 -0.046807 17.668259 17.668259 -35.383326
2 0 2 0 -46.385600 -187.555039 -187.555039 328.724479
2 0 1 1 0.704133 2.532055 2.532055 -4.359978
2 0 0 2 -39.532229 -21.362979 -21.362979 3.193730
Task times cpu: 27.9s wall: 304.7s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C6H5O2-66801.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 29 is plotted
max element 0.291469442436213
Task times cpu: 1.9s wall: 3641.8s
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-C6H5O2-66801.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 30 is plotted
max element 0.195410134048330
Task times cpu: 1.0s wall: 3050.1s
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: 1.57e+04 1.58e+04 2.09e+06 1.31e+05 2.88e+05 0 0 4.38e+04
number of processes/call 1.60e+00 4.68e+00 1.99e+00 0.00e+00 0.00e+00
bytes total: 1.95e+10 1.08e+09 3.99e+09 0.00e+00 0.00e+00 3.50e+05
bytes remote: 1.84e+10 8.54e+08 3.74e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1096416 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 1427664 35992488
maximum total K-bytes 1428 35993
maximum total M-bytes 2 36
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: 1545.2s wall: 13713.8s